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  • 2000-2004
  • 1985-1989  (374)
  • 1975-1979
  • 1970-1974
  • 1986  (374)
  • Atomic, Molecular and Optical Physics  (324)
  • Electron microscopy
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Years
  • 2000-2004
  • 1985-1989  (374)
  • 1975-1979
  • 1970-1974
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Keywords
  • 1
    Electronic Resource
    Electronic Resource
    Histopathology of otitis media with effusion (1986)
    Springer
    European archives of oto-rhino-laryngology and head & neck 243 (1986), S. 269-273 
    Details
    ISSN: 1434-4726
    Keywords: Otitis media with effusion ; Electron microscopy ; Human temporal bones
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Ultrastructural studies of the middle ear mucosa appear to be of significant value in better understanding the pathology of otitis media with effusion (OME). Our present study was undertaken in order to take advantage of the use of electron microscopy in investigating all areas of the middle ear mucosa. Tissues studied were obtained from the fresh postmortem temporal bones of three patients with OME and terminal head and neck malignancies. In the mucoid type of effusion (cases 1 and 2), goblet cells were seen to proliferate and secretory activity was greatly enhanced. In contrast, there was no evidence of secretory cell proliferation in the serous type of effusion. It was noteworthy that accumulated fluid was not homogeneous in the same ear, as exemplified by case 1, in which both mucoid and serous effusions were present. This occurrence was possibly the result of topographic diversity involving the secretory activity of the middle ear.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00464444
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  • 2
    Electronic Resource
    Electronic Resource
    Experimental tympanosclerosis following infection with Streptococcus pyogenes and vitamin D3 intoxication (1986)
    Springer
    European archives of oto-rhino-laryngology and head & neck 243 (1986), S. 296-303 
    Details
    ISSN: 1434-4726
    Keywords: Experimental tympanosclerosis ; Induced calcifications ; Electron microscopy
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary A rat animal model was used to study the ultrastructure of submucosal calcifications induced in the middle ear following inoculation with Streptococcus pyogenes and high doses of parenteral vitamin D3. The morphological changes present in affected animals resembled the classical picture of tympanosclerosis. While calcification occurred about bacterial remnants and myelin structures, the most important calcification centers were lysosomal and non-lysosomal matrix vesicles in the extracellular spaces. These formed band-like calcifications close to the basal membrane without affecting the epithelial layer. This animal model offers the possibility of studying the effect of various therapeutic regimens in the treatment of the dynamic tympanosclerotic process.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00460205
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  • 3
    Electronic Resource
    Electronic Resource
    Heterogeneity of circular mitochondrial DNA molecules from sugar beet with normal and male sterile cytoplasms (1986)
    Springer
    Current genetics 10 (1986), S. 695-700 
    Details
    ISSN: 1432-0983
    Keywords: Sugar beet ; Cytoplasmic male sterility ; Mitochondrial DNA ; Electron microscopy
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology
    Notes: Summary Mitochondrial (mt) DNAs from normal (N) and male sterile (S) cytoplasms of sugar been have been isolated and investigated by electron microscopy. The results showed that mtDNA was composed of a heterogeneous population of circular molecules. Their contour lengths varied from 0.28 to 51 μm, but unlike in the case of maize, a large difference was not observed in the distribution of molecular classes greater than 1.0 μm between N and S cytoplasms of sugar beet. On the other hand, N and S cytoplasms were shown to contain their own characteristic combinations of small circular mtDNA species with lengths between 0.28 μm and 0.6 μm. Mitochondrial DNAs from various sources of male-sterile cytoplasms were analyzed by agarose gel electrophoresis to determine the extent of cytoplasmic variation. Additional low molecular weight DNA bands appeared in all male-sterile lines examined, and as a result, three distinctive banding patterns were recognized. These data are in general agreement with those based upon restriction endonuclease digestion of mt and chloroplast DNAs and the genetic analysis of fertility restoration in test crosses.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00410918
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  • 4
    Electronic Resource
    Electronic Resource
    Alpha-subunit-producing pituitary adenomas (1986)
    Springer
    Virchows Archiv 409 (1986), S. 417-431 
    Details
    ISSN: 1432-2307
    Keywords: Pituitary neoplasms ; Pituitary hormones ; Immunocytochemistry ; Electron microscopy ; Alpha-subunit ; Acromegaly
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Immunohistological techniques demonstrate the alpha-subunit of glycoprotein hormones in the majority of endocrine-inactive, undifferentiated pituitary adenomas and pituitary oncocytomas. In about one-fifth of endocrine-active adenomas, the alpha-subunit is produced in combination with either adrenocorticotropic hormone or prolactin, and it is found in combination with growth hormone in about half of those adenomas causing acromegaly. Pure alpha-subunit-producing, endocrine-inactive adenomas characteristically have small secretory granules that are destroyed by direct osmium fixation, but are well preserved after prefixation with glutaraldehyde. As only a few atypical prolactinomas show similar secretory granules, and as they display a positive reaction for the alpha-subunit only exceptionally, this ultrastructural feature can serve as a guide to differentiate such adenomas.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00705414
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  • 5
    Electronic Resource
    Electronic Resource
    Frequency and diagnostic value of the virus-like filamentous intranuclear inclusions in giant cell tumor of bone, not associated with Paget's disease (1986)
    Springer
    Virchows Archiv 410 (1986), S. 65-68 
    Details
    ISSN: 1432-2307
    Keywords: Giant-cell ; Virus-like inclusion ; Intranuclear inclusion ; Giant cell tumour of bone ; Paget's disease of bone ; Electron microscopy
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary This paper deals with the paramyxovirus-like intranuclear inclusions observed in giant cells tumours of bone (GCTB). Twenty-one (49%) of 43 cases of GCTB (1977–1985), either fresh and/ or cultured, show these ultrastructural inclusions. Fifty samples of various bone lesions in which giant cell lesions occurred, including aneurysmal cysts, hyperparathyroidism, osteoblastoma, human and rat osteopetrosis, GCT of tendon sheaths, and non skeletal granuloma were used as controls. These, together with 20 samples of normal bone (osteoclasts) did not contain intranuclear or intracytoplasmic viral inclusions.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00710907
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  • 6
    Electronic Resource
    Electronic Resource
    Effects of experimental torsion of the spermatic cord on Leydig cell function in the guinea pig testis: An ultrastructural stereological analysis (1986)
    Springer
    Urological research 14 (1986), S. 253-256 
    Details
    ISSN: 1434-0879
    Keywords: Guinea pig ; Spermatic cord torsion ; Stereology ; Electron microscopy ; Leydig cell
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary An ultrastructural stereological analysis of Leydig cells of the guinea pig testis was carried out following surgically induced testicular torsion. Morphometric analyses of the Leydig cells of the experimental group of animals revealed an increase in the nucelar and mitochondrial volume and a decrease in the lipid volume, in comparison to those in the Leydig cells of the control group of animals. We believe that these changes in the Leydig cells of the experimental group of animals are indicative of cellular hypertrophy. The possible mechanisms of the Leydig cell hypertrophy in the guinea pig testis following the induction of spermatic cord torsion are discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00256568
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  • 7
    Electronic Resource
    Electronic Resource
    Ultrastructural abnormalities in muscular vessels of hyperthyroid patients (1986)
    Springer
    Acta neuropathologica 71 (1986), S. 64-69 
    Details
    ISSN: 1432-0533
    Keywords: Muscular diseases ; Capillar pathology ; Grave's disease ; Hyperthyroidism ; Electron microscopy
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary an electron microscope study of needle biopsies from the quadriceps muscle was carried out in 11 non=selected patients (ten females and one male), with clinically and laboratory-diagnosed hyperthyroid disease. Alterations of the normal structure of muscle fibres were found in all cases. Changes in capillaries were found in ten patients, and ranged from an increase in basement membrane thickness with reduplication, to total destruction of the capillaries. The importance of the vascular involvement in the muscles of patients with Graves-Basedow disease is stressed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00687963
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  • 8
    Electronic Resource
    Electronic Resource
    Proliferating potential of folliculo-stellate cells in human pituitary adenomas (1986)
    Springer
    Acta neuropathologica 71 (1986), S. 233-242 
    Details
    ISSN: 1432-0533
    Keywords: Folliculo-stellate cell ; Pituitary adenoma ; Glial fibrillary acidic protein ; S-100 protein ; Electron microscopy
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Folliculo-stellate cells (FS cells) in 40 pituitary adenomas and portions of anterior pituitary adjacent to the tumor in 26 cases were investigated immunohistochemically, using polyclonal antisera to S-100 protein (S-100) and glial fibrillary acidic protein (GFAP). The objective was to clarify the histological behavior of the FS cells. In most pituitary adenomas there were few or no S-100-or GFAP-positive cell, in comparison with numerous positive cells in the parts of the adenohypophyses compressed by adenomas. However, positive FS cells were observed in some types of pituitary adenomas. Growth hormone and prolactin producing adenomas frequently contained significant amounts of FS cells. In non-functioning adenomas, an unique case of FS cell adenoma was present. The adenoma was composed mainly of FS cells and immature glandular cells. The FS cells were sometimes located around follicles containing Periodic acid Schiff-positive material. Therefore, the FS cell adenoma is characterized by S-100- and GFAP-positive FS cells and PAS-positive follicles. In this type of adenoma, FS cells seemed to be the main proliferating component. In parts of the adenohypophyses adjacent to the adenomas, GFAP0-positive FS cells were numerous. In the pathological conditions FS cells may possess the potential of reactive proliferation.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00688045
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  • 9
    Electronic Resource
    Electronic Resource
    The distribution of Ia antigen in the lesions of rat acute experimental allergic encephalomyelitis (1986)
    Springer
    Acta neuropathologica 70 (1986), S. 149-160 
    Details
    ISSN: 1432-0533
    Keywords: Ia antigen ; Central nervous system ; Experimental allergic encephalitis ; Immunohistochemistry ; Electron microscopy
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Ia antigen, encoded within the major histocompatibility complex, plays an important role in the activation of T lymphocytes. Since experimental allergic encephalitis is an essentially T cell-mediated disease, Ia antigen in the central nervous system (CNS) may be pathogenetically relevant. The occurrence of Ia antigen in the CNS of normal rats and of rats with experimental allergic encephalitis was studied by light and electron microscope immunocytochemistry using the monoclonal anti-Ia antibodies Ox 4 and Ox 6. In normal, unsensitized animals a distict population of stellate cells in the meninges and some perivascular mononuclear cells in the nervous tissue carried Ia antigen. In rats with experimental allergic encephalitis a dramatic increase of Ia-positive cells was found. In addition to the positive cells found in normal animals, monocytes, macrophages and many lymphocytes in the meningeal perivascular and parenchymal inflammatory infiltrates as well as “activated microglia” stained for Ia antigen. We did not find evidence for Ia expression on endothelial cells, astrocytes or other components of the CNS in either normal or diseased rats.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00691433
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  • 10
    Electronic Resource
    Electronic Resource
    Transplantation of Pacinian corpuscles of the rat into the brain (1986)
    Springer
    Acta neuropathologica 69 (1986), S. 314-321 
    Details
    ISSN: 1432-0533
    Keywords: Pacinian corpuscles ; Transplantation to the brain ; Electron microscopy
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary In adult inbred rats of the AVN strain, branches of the crural interosseous nerve were dissected out from donors and transplanted into the brain of recipients, together with a cluster of Pacinian corpuscles, (either into a suction cavity or the cerebral cortex) into a slit 1–2 mm deep. The grafts were fixed and processed for electron microscopy 10 days to 6 months after the operation, and their ultrastructure was examined. Sporadic axons of small diameter grew into the nerve branches of some of the grafts from 11 days onward, and became myelinated during the 2nd month after the operation, but none of the transplanted Pacinian corpuscles became reinnervated. The corpuscles, however, survived denervation and grafting. Most of them retained a well-preserved inner core and an intact capsule, consisting of a normal complement of 29.2±1.0 (mean ±SE) capsular layers (n=8), as did the corpuscles previously examined after denervation in situ. Some of the corpuscles underwent degenerative changes, presumably due to a delayed or restricted revascularization. In this group of corpuscles, the inner core underwent disintegration and was gradually replaced by collagen fibrils, whereas the capsule remained preserved but the number of its layers eventually reduced by 40%. It is assumed that the lack of reinnervation of the grafted Pacinian corpuscles was due to the paucity of regenerating axons, and their failure to form correct projections along those Schwann cell columns connected with the corpuscles.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00688310
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  • 11
    Electronic Resource
    Electronic Resource
    Intercellular deposits of basement membrane material in active human pituitary adenomas detected by immunostaining for laminin and electron microscopy (1986)
    Springer
    Acta neuropathologica 71 (1986), S. 326-331 
    Details
    ISSN: 1432-0533
    Keywords: Pituitary adenoma ; Basement membrane ; Laminin ; Immunohistochemistry ; Electron microscopy
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Thirty-eight human pituitary adenomas (24 endocrine active and 14 endocrine inactive tumors) were studied immunohistochemically for the presence of the basement membrane component, laminin, and ultrastructurally for the presence of basement membrane. Immunoreactivity of laminin delineated staining of epithelial and endothelial basement membranes, the reaction product being confined mostly to the perivascular zones. Moreover, a hitherto undescribed presence of intercellular laminin-positive droplets was observed in ten of the active adenomas (nine patients with hyperprolactinemia and/or acromegalia and one patient with Cushing's syndrome). Concurrently, at the ultrastructural level, bunches of basement membrane-like material intermingled between the adenoma cells were demonstrated in seven of these ten active adenomas. Furthermore, secretory granules were entrapped occasionally in this intercellular matrix, indicating a mutual dependence between excessive hormone extrusion and an increase of “misplaced” deposits of basement membrane components, e.g., laminin.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00688057
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  • 12
    Electronic Resource
    Electronic Resource
    Astroblastoma revisited: A report of three cases (1986)
    Springer
    Acta neuropathologica 70 (1986), S. 10-16 
    Details
    ISSN: 1432-0533
    Keywords: Astroblastoma ; Immunohistopathology ; Electron microscopy
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary The very existence of astroblastoma has been a question of considerable controversy, although there appears now to be sufficient documentation to establish it as a tenable entity. Due to the rarity of this tumor, little information exists in the literature as to its natural history, efficacy of therapy and its pathological and radiological appearance. We report three cases of astroblastoma, describing their natural history, the response to therapeutic interventions and their light microscopic, ultrastructural and immunohistochemical characteristics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00689508
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  • 13
    Electronic Resource
    Electronic Resource
    Ultrastructural localization of S-100 protein in neurofibroma (1986)
    Springer
    Acta neuropathologica 69 (1986), S. 103-110 
    Details
    ISSN: 1432-0533
    Keywords: Neurofibroma ; von Recklinghausen's disease ; S-100 protein ; Electron microscopy ; Immunoelectron microscopy
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary The nature of the cells in neurofibromas was studied by electron microscopy and immunoelectron-microscopic examination of S-100 protein. Ultrastructurally, all five neurofibromas studied were found to be composed of Schwann cells, perineurial cells, and intermediate cells, which had features of both perineurial cells and fibroblasts. The Schwann cells had complex, branched cytoplasmic processes and a continuous basal lamina. The perineurial cells were distinguishable from Schwann cells by the presence of numerous pinocytotic vesicles, unbranched slender cytoplasmic processes and a discontinuous basal lamina. The intermediate cells had no basal lamina, but were topographically related to Schwann cells and had a similar fine structure to that of perineurial cells. Thus, they seemed to be modified neoplastic perineurial cells. Immunoelectron-microscopic studies showed the presence of cells with and without S-100 protein in the neurofibromas: cells with S-100 protein resembled Schwann cells ultrastructurally, and those without S-100 protein were perineurial and intermediate cells. Some Schwann cells with S-100 protein in one neurofibroma had numerous pinocytotic vesicles characteristic of perineurial cells, suggesting that Schwann cells and perineurial cells, are functional variants of the same cell type. Thus this study showed that neurofibromas were composed of Schwann cells with S-100 protein and perineurial and intermediate cells, including socalled endoneurial fibroblasts, without S-100 protein. Morphological and functional transition seems to occur between Schwann cells and perineurial cells, and between perineurial cells and intermediate cells.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00687045
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  • 14
    Electronic Resource
    Electronic Resource
    Farber's disease in two siblings, sural nerve and subcutaneous biopsies by light and electron microscopy (1986)
    Springer
    Acta neuropathologica 72 (1986), S. 178-188 
    Details
    ISSN: 1432-0533
    Keywords: Farber's disease ; Peripheral nerve ; Subcutaneous nodules ; Electron microscopy ; Ceramidase deficiency
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Two siblings born from consanguineous tunisian parents are reported. They showed a severe form of Farber's disease with prominent involvement of the central and peripheral nervous system: low conduction velocity was noticed in both children. Macular cherry red spots were observed in one of them. The diagnosis for the girl investigated was confirmed by evidence of ceramidase deficiency in cultured fibroblasts. Here we report the pathological findings in the subcutaneous nodules using light and electron microscopy (one case), and in sural nerves using morphometric studies (both cases). Varying morphological aspects of intracellular inclusions, depending on the tissues involved, are described and discussed. A review of all cases reported since Farber's first paper in 1952 is given.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00685981
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  • 15
    Electronic Resource
    Electronic Resource
    Minisegments of newborn rat optic nerves in vitro: gliogenesis and myelination (1986)
    Springer
    Experimental brain research 65 (1986), S. 189-199 
    Details
    ISSN: 1432-1106
    Keywords: Rat optic nerve ; Gliogenesis ; Myelination ; In vitro ; In vivo ; Electron microscopy ; Immunocytochemistry
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary The question of whether the development of CNS glial cells requires the presence of axons or not can be studied with in vitro systems. In order to compare the differentiation of glial cells during development in vitro with that in situ, we have selected the optic nerve, which is anatomically as well as histotypically a well defined structure. For the in vitro investigations, small explants, called minisegments, of newborn rat optic nerves were cultivated taking four major conditions into account: (1) the regular size of the minisegments should guarantee a permanent exchange of the culture medium in order to avoid cell death, (2) neither mechanical nor enzymatic dissociation of the tissue were applied, (3) the minisegments were explanted into flasks without substrate for cell adhesion and (4) the minisegments were under constant gyratory agitation. The following in situ results were obtained: optic nerves of newborn rats are morphologically characterized by the presence of naked axons, astrocytes, glial precursors, and the absence of both differentiated oligodendrocytes and myelin. At postnatal day 5 myelin sheaths are still absent. Two weeks after birth, differentiated oligodendrocytes and microglial cells are present and numerous axons are surrounded by compact myelin. The in vitro experiments show the following main results, which were obtained after 14 h, 2 d, 5 d and 14 d in culture: during time in culture, the shape of minisegment of newborn rat optic nerves undergoes drastic changes, which indicate high cellular dynamics. After 14 h in vitro, axonal profiles, cells with pyknotic nuclei as well as clusters of astrocytes and glial precursors are present. After 2 days in culture the axonal profiles disappeared and the number of degenerating cells decreased drastically. Many large cells, probably phagocytes containing inclusions and more cells are differentiated. At the stage of 5 d in vitro 4 major types of cells can be distinguished: differentiated oligodendrocytes, which form compact and loose myelin, astrocytes, large and small glioblasts and phagocytes. Immunoprecipitates for myelin basic protein and/or myelin associated glycoprotein were found in oligodendrocytes, in their processes and associated to the myelin. Processes of some astrocytes showed immunoreactive products of glial fibrillary acidic protein. After two weeks in culture, the minisegments were mostly composed of astrocytes, whereas oligodendrocytes became rare and phagocytes disappeared. It can be concluded that CNS glial cells can attain their structural and immunocytochemical characteristics in the total absence of neuronal cell bodies and axons. However, it can be speculated that neurons (or neuronal factors) could regulate the number of astrocytes and oligodendrocytes and keep these glial cells in a physiological equilibrium.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00243842
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  • 16
    Electronic Resource
    Electronic Resource
    A paediatric case of sideroblastic anaemia (1986)
    Springer
    European journal of pediatrics 145 (1986), S. 422-427 
    Details
    ISSN: 1432-1076
    Keywords: CFU-E ; BFU-E ; Electron microscopy ; Sideroblastic anaemia ; Dyserythropoiesis
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract We examined the morphological and functional characteristics of erythroblasts derived from marrow erythroid progenitor cells grown in a methylcellulose microculture, which were taken from a female child with rate atypical sideroblastic anaemia (SA) partially responsive to pyridoxine. Colony formation was within the normal range in three successive cultures (median values: 82.25 CFU-E and 16.4 BFU-E derived colonies/6.6×104 cells) compared to growth by normal cells (65-315 CFU-E and 9-40 BFU-E). We evaluated in vitro differentiation by biochemical microassay of a cytosol enzyme involved in the haeme pathway: uroporphyrinogen I synthase (UROS). The UROS values in the erythroid colonies from SA marrow were at the lower end of the normal range (median values: 6.7±0.3 and 14.4±3.8 pmol uroporphyrinogen/h in CFU-E and BFU-E-derived colonies respectively versus 17.4±7.3 and 25±7.2 pmol/h in CFU-E and BFU-E colonies from normal subjects. Ultrastructural examination of the SA erythroblasts from non-cultured bone marrow or derived from cultured BFU-E revealed the characteristic deposition of iron in mitochondria around the nucleus of most cells (ringed sideroblasts). However, the majority of cultured cells had marked dyserythropoietic featuress, with a large number of bilobulated or trilobulated crythroblasts, multiple cytoplasmic vacuoles, numerous abnormalities of the nucleus, and excessive membrane material beneath the plasma membrane, all features difficult to observe in non-cultured marrows.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00439253
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  • 17
    Electronic Resource
    Electronic Resource
    Cytomorphological changes in liver cells exposed to allyl and benzyl isothiocyanate and their cysteine and glutathione conjugates (1986)
    Springer
    Archives of toxicology 59 (1986), S. 103-110 
    Details
    ISSN: 1432-0738
    Keywords: Cytotoxicity ; Cell morphology ; RL-4 hepatocyte ; Electron microscopy ; In vitro study ; Allyl isothiocyanate ; Benzyl isothiocyanate ; Tert-butylhydroperoxide
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract Since allyl isothiocyanate has been reported to be a bladder carcinogen and benzyl isothiocyanate is a known anti-carcinogen, it is important to know the mode of their cytotoxic action. This was investigated in a RL-4 hepatocyte cell line by studying the morphological effects of increasing concentrations of the isothiocyanates and their glutathione and cysteine conjugates. These effects were compared with those induced by tert-butylhydroperoxide which supposedly has its primary effect upon the cytosolic glutathione status and thus upon the integrity of Ca2+-sequestrating mitochondria. The results agree with the previously postulated role of conjugation in the exposure of cells to isothiocyanates: Conjugates show effects similar to those produced by the free parent compounds because conjugates release free isothiocyanates in aqueous solution. The cytomorphological effects increase in a more or less dose-dependent manner with increasing concentrations of isothiocyanate or exposure time. Probably due to increased exposure, suspended RL-4 cells are more sensitive to the toxic action than cells growing on a substrate. No qualitative differences were found between the effects of allyl and benzyl isothiocyanate, indicating that their different effects in vivo are perhaps related to organ-specific differences in equilibrium between the conjugated and unconjugated forms of the test substances. The first cytomorphological effects of isothiocyanates consist of surface blebbing (zeiosis) and swelling of dictyosomal cisternae. At higher concentrations swelling extends to vesicles of endoplasmic reticulum. Mitochondria are not affected until the cells reach the necrotic phase of injury. In contrast, tert-butylhydroperoxide causes mitochondrial damage in an early pase of toxic injury. The cellular symptoms suggest that the primary target of isothiocyanates is in the plasma membrane and the cellular membrane system, affecting the monovalent cation and water balance of the cell organelles rather than the Ca2+ homeostasis as in cells exposed to tert-butylhydroperoxide. Differences in lipophilicity may be at the basis of this differenc in primary action.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00286732
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  • 18
    Electronic Resource
    Electronic Resource
    An electron microscopic study of cerebral vasospasm with resultant myonecrosis in cases of subarachnoid haemorrhage, meningitis and trans-sylvian surgery (1986)
    Springer
    Journal of neurology 233 (1986), S. 348-357 
    Details
    ISSN: 1432-1459
    Keywords: Cerebral vasospasm ; Myonecrosis ; Myofilament ; Calcium ; Electron microscopy
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Electron microscopic data on the development of myonecrosis following cerebral vasospasm associated with subarachnoid haemorrhage, meningitis and trans-sylvian surgery are presented. The basic feature of myonecrosis was dissolution of myofilaments with resultant fine granular or filamentous material. The disintegrating cytoplasm often contained numerous glycogen granules, dense bodies, autophagic vacuoles and myelin-like membranous bodies. A well-developed sarcoplasmic reticulum was preserved despite myofilament dissolution, while mitochondria showed marked sweling. The nuclei showed either dilution of chromatin or pyknotic change. The basal lamina was remarkably thickened and maintained an irregular outline of the necrotic smooth muscle cells. Enlarged intercellular space contained abundant cellular debris, vesicular structures and connective tissue fibres. The pathogenesis of these changes is discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00313921
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  • 19
    Electronic Resource
    Electronic Resource
    A three dimensional model of the photosynthetic membranes of Ectothiorhodospira halochloris (1986)
    Springer
    Archives of microbiology 146 (1986), S. 267-274 
    Details
    ISSN: 1432-072X
    Keywords: Photosynthesis ; Membrane structure ; Electron microscopy ; Ectothiorhodospira ; Serial thin sectioning ; Three dimensional reconstruction
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology
    Notes: Abstract The three dimensional organization of the complete photosynthetic apparatus of the extremely halophilic, bacteriochlorophyll b containing Ectothiorhodospira halochloris has been elaborated by several techniques of electron microscopy. Essentially all thylakoidal sacs are disc shaped and connected to the cytoplasmic membrane by small membraneous “bridges”. In sum, the lumina of all thylakoids (intrathylakoidal space) form one common periplasmic space. Thin sections confirm a paracrystalline arrangement of the photosynthetic complexes in situ. The ontogenic development of the photosynthetic apparatus is discussed based on a structural model derived from serial thin sections.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00403228
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  • 20
    Electronic Resource
    Electronic Resource
    Role of relA mutation in the survival of amino acid-starved Escherichia coli (1986)
    Springer
    Archives of microbiology 143 (1986), S. 400-402 
    Details
    ISSN: 1432-072X
    Keywords: E. coli relA +/relA ; Starvation survival ; Guanosine tetraphosphate ; Electron microscopy ; Glycogen
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology
    Notes: Abstract Amino acid-starved cells of Escherichia coli relA +, which contain a large number of glycogen particles, are able to survive in phosphate buffer for a longer time period than their relaxed counterparts. With regard to NH 4 + starvation differences in the survival of both strains were not found. NH 4 + starved cells of E. coli relA are able to synthesize glycogen but amino acid-starved cells of the relA strain are not. We suggest that the synthesis of glycogen triggered by guanosine tetraphosphate during amino acid starvation is responsible for the prolonged viability of the E. coli relA + strain.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00412809
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  • 21
    Electronic Resource
    Electronic Resource
    Bradyrhizobium japonicum mutants defective in root-nodule bacteroid development and nitrogen fixation (1986)
    Springer
    Archives of microbiology 144 (1986), S. 355-366 
    Details
    ISSN: 1432-072X
    Keywords: Bradyrhizobium ; Electron microscopy ; Mutants ; Nitrogen fixation ; Nodulation ; Soybean ; Symbiosis ; Transposon Tn5
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology
    Notes: Abstract The genome of the slow-growing Bradyrhizobium japonicum (strain 110) was mutagenized with transposon Tn5. A total of 1623 kanamycin/streptomycin resistant derivatives were screened in soybean infection tests for nodulation (Nod) and symbiotic nitrogen fixation (Fix). In this report we describe 14 strains possessing a stable, reproducible Nod+Fix- phenotype. These strains were also grown under microaerobic culture conditions to test them for free-living nitrogen fixation activity (Nif). In addition to strains having reduced Fix and Nif activities, there were also strains that had reduced symbiotic Fix activity but were Nif+ ex planta. Analysis of the genomic structure revealed that the majority of the strains had a single Tn5 insertion without any further apparent physical alteration. A few strains had additional insertions (by Tn5 or IS50), or a deletion, or had cointegrated part of the vector used for Tn5 mutagenesis. One of the insertions was found in a known nif gene (nifD) whereas all other mutations seem to affect different, hitherto unknown genes or operons. Several mutant strains had an altered nodulation phenotype, inducing numerous, small, widely distributed nodules. Light and electron microscopy revealed that most of these mutants were defective in different stages of bacteroid development and/or bacteroid persistence. The protein patterns of the mutants were inspected by two-dimensional gel electrophoresis after labelling microaerobic cultures with l-(35S)methionine. Of particular interest were mutants lacking a group of proteins the synthesis of which was known to be under oxygen control. Such strains can be regarded as potential regulatory mutants.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00409885
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  • 22
    Electronic Resource
    Electronic Resource
    Pathogenesis of pulmonary fibrosis induced by chrysotile asbestos (1986)
    Springer
    Virchows Archiv 408 (1986), S. 329-346 
    Details
    ISSN: 1432-2307
    Keywords: Pulmonary fibrosis ; Asbestosis ; Chrysotile ; Macrophages ; Electron microscopy
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary A single instillation of 1 mg chrysotile B with a fiber length between 0.05 and 0.2 µm in 0.1 ml tricaprylin was made via a polyvinyl catheter into the lower lobe of the right lung of 120 six-week-old Wistar rats under anesthesia. The animals were killed at intervals between five minutes and two years. The lower lobes of the right lung were investigated by light and electron microscopy. The process of pulmonary fibrosis induced by asbestos can be subdivided into four phases: these are the phase of phagocytosis (five to 15 min), the phase of granuloma formation (between one and two weeks), the phase of septal fibrosis (between two and six months) and finally the scar stage (after one year). After instillation of small asbestos fibers into the alveoli, a major proportion of these fibers is phagocytosed by alveolar macrophages after five minutes and leaves the lungs via the airways. A proportion of the fibers penetrates through the alveolar wall (mostly conveyed by type I pneumocytes) and reaches the interstitium of the lungs. There, the fibers are taken up by pulmonary tissue macrophages and giant cells. Within the phagolysosomes, the fibers are broken down into fragments less than 0.01 µm in length. Type II pneumocytes produce surfactant in excess. These cells become necrotic, tubular myelin and lamellar bodies pass into the alveoli and into the interstitium. Surfactant is phagocytosed by resident macrophages. These macrophages phages can break down. Besides asbestos and surfactant, mediators of fibrillogenesis are released. Macrophages following up from blood monocytes ingest surfactant and asbestos. This process is perpetuated up to complete scarring. After two years, small asbestos fibers less than 0.01 µm long are present in fibroblasts and pleural mesothelia.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00707692
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  • 23
    Electronic Resource
    Electronic Resource
    Diversity of Vicia faba circular mtDNA in whole plants and suspension cultures (1986)
    Springer
    Theoretical and applied genetics 72 (1986), S. 541-547 
    Details
    ISSN: 1432-2242
    Keywords: Mitochondrial DNA of plants ; Electron microscopy ; Suspension culture ; Vicia faba
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology
    Notes: Summary A comparative analysis of the Vicia faba mitochondrial genome in whole plants and in longterm suspension culture has been conducted. Restriction fragment patterns of the mtDNA isolated from these two sources were notably different. Electronmicroscopic analysis also revealed significant differences. Large circular mtDNA patterns shifted from a 37–80 kb subpopulation, which was predominant in whole plants, to 18–34 kb subpopulations although in both classes notable quantities of circular molecules of 80 to 120 kb and more were also found. Both in whole plant and suspension culture cells very large circular DNAs were observed. Some of them had lengths nearly 290 kb and could be considered as evidence of the existence of master chromosomes. The minicircular DNA population was also altered. In the suspension culture we observed a notable increase of percentage of minicircles with sizes near 1 kb. Simultaneously, the percentage of minicircles with sizes near 3.5–10 kb significantly increased in suspension culture cells. In addition, a new peak (10–12 kb) of minicircles appeared. Copy number alterations for some sequences homologous to CCC1A, CCC1B and CCC2 (Negruk et al. 1982, 1985) were shown. Southern hybridization revealed the existence of a family of minicircles having sizes 1.4–2 kb with predominance of CCC1A, CCC1B and CCC2. The copy numbers of CCC1B and some minor minicircles was changed in the suspension culture when compared with the whole plants.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00289538
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  • 24
    Electronic Resource
    Electronic Resource
    Lipokeratinocytes of the epidermis of a cetacean (Phocena phocena) (1986)
    Springer
    Cell & tissue research 244 (1986), S. 385-394 
    Details
    ISSN: 1432-0878
    Keywords: Cetaceans ; Lamellar bodies ; Epidermal lipids ; Permeability barrier ; Electron microscopy ; Phocena phocena
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Summary Biochemical and ultrastructural analysis of epidermis from the porpoise, Phocena phocena, revealed certain similarities and differences between cetaceans and terrestrial mammals. The predominant cell of cetacean epidermis, not found in normal terrestrial mammals, is a lipoker-atinocyte, which elaborates not only keratin filaments, but also two types of lipid organelles: first, lamellar bodies, morphologically identical to those of terrestrial mammals, are elaborated in great abundance in all suprabasal epidermal layers, forming intercellular lipid bilayers in the stratum corneum interstices: and second, non-membrane-bounded droplets appear and persist in all epidermal layers. Although the porpoise lipokeratinocyte morpologically resembles the sebokeratocyte of avians in certain respects, nonmembrane-bounded lipid droplets are not released into the intercorneocyte space as they are in avian stratum corneum. Whereas phospholipid/neutral lipid gradients are similar in porpoise and terrestrial mammals, PAS-positive glycoconjugates, specifically glycosphingolipids, are retained in porpoise stratum corneum, but lost from these layers in terrestrials. The novel, non-polar acylglucosyl-ceramides, which also are lost during cornification in terrestrial mammals, are retained in porpoise stratum corneum. The lipid components of porpoise lipokeratinocytes appear to subserve not only barrier function in a hypertonic milieu, but also underlie the unique buoyancy, streamlining, insulatory, and caloric properties exhibited as adaptations to the cetacean habitat.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00219214
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  • 25
    Electronic Resource
    Electronic Resource
    Collagen remodeling during decidualization in the mouse (1986)
    Springer
    Cell & tissue research 244 (1986), S. 443-448 
    Details
    ISSN: 1432-0878
    Keywords: Collagen ; Uterus ; Decidua ; Mouse ; Electron microscopy
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Summary An ultrastructural study of the features and distribution of collagen fibrils was performed in the endometrium of virgin and pregnant (2nd to 11th day) mice. Collagen-containing structures were observed in the cytoplasm of fibroblasts on the 2nd day of pregnancy. Treatment of tissues with lanthanum nitrate established that these structures were intracytoplasmic. Their association with lysosome-like bodies suggested the occurrence of intracellular digestion of collagen, probably connected with remodeling of the endometrial stroma prior to decidualization. On the 4th day of pregnancy, very few collagen fibrils were present in the intercellular space. From the 6th day of pregnancy onwards, “thick” collagen fibrils were observed between decidual cells. The diameter of these fibrils measured up to 300 nm whereas the fibrils present in the endometrium of virgin mice measured 40–68 nm.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00219220
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  • 26
    Electronic Resource
    Electronic Resource
    Culture of intramural cardiac ganglia of the newborn guinea-pig (1986)
    Springer
    Cell & tissue research 244 (1986), S. 605-612 
    Details
    ISSN: 1432-0878
    Keywords: Heart innervation ; Tissue culture ; Autonomic ganglia ; Non-neuronal cells ; Cell interrelationships ; Electron microscopy ; Guinea-pig
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Summary The present study describes the ultrastructure of non-neuronal cells and their interrelationships with intracardiac neurones present in cultures dissociated atria and interatrial septum from newborn guinea-pig. When compared with the in situ preparation, most of these features in culture were similar to those observed in situ, but some differences were also apparent. Both mature and immature Schwann cells were observed in culture, and as in situ, the latter were closely associated with intracardiac neurones, whilst the former were more widely separated. The ultrastructure of satellite cells was more variable in culture than in situ: three general types were distinguished on the basis of their 10-nm filament content. This variation could be due to conditions of culture. Interstitial cells were present in culture and closely resembled those described in situ, although there was less space between cultured interstitial cells and their associated cells. Many fibroblasts, some myoblasts and a few mast cells were also found in the culture preparations.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00212540
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  • 27
    Electronic Resource
    Electronic Resource
    Culture of intramural cardiac ganglia of the newborn guinea-pig (1986)
    Springer
    Cell & tissue research 244 (1986), S. 595-604 
    Details
    ISSN: 1432-0878
    Keywords: Heart innervation ; Tissue culture ; Autonomic ganglia ; Neurones ; Small granule-containing cells ; Electron microscopy ; Guinea-pig
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Summary The ultrastructure of cultured intrinsic neurones and SIF (small intensely fluorescent) cells dissociated from the atria and interatrial septum of newborn guinea-pig heart has been studied for the first time and compared with these cells in situ. Mononucleate and binucleate neuronal somata and their processes were observed in the culture preparation; their ultrastructure was similar to that of neurones in intracardiac ganglia observed in situ. The number of neurites associated with neuronal cell bodies increased after the first week in culture. A subpopulation of intracardiac neurones showed abnormalities in culture, comparable to the changes previously described in neurones of the monkey heart after unilateral vagotomy in situ. Small granule-containing cells were observed in culture, corresponding to those described in the heart in situ. One type of large process in the culture preparation containing densely packed mitochondria has not been seen in situ, suggesting that changes in cell ultrastructure due to the conditions of culture cannot be discounted. However, the ultrastructure of the cultured cells was, for the most part, consistent with that of the same cell type in situ, indicating that the culture preparation may be a useful model for investigation of the roles and interactions of intramural neurones in the heart, which are inaccessible for such studies in situ.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00212539
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  • 28
    Electronic Resource
    Electronic Resource
    Morphological evidence for the existence of a more complex cytoskeleton in Amoeba proteus (1986)
    Springer
    Cell & tissue research 246 (1986), S. 163-168 
    Details
    ISSN: 1432-0878
    Keywords: Cytoskeletal organization ; Filaments ; Triton extraction ; Replica technique ; Electron microscopy ; Amoeba proteus
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Summary Various stabilization and extraction procedures were tested to demonstrate the ultrastructural organization of the cytoskeleton in normal, locomoting Amoeba proteus. Most reliable results were obtained after careful fixation in glutaraldehyde/lysine followed by prolonged extraction in a polyethylene glycol/Triton X-100 solution. Before dehydration in a graded series of ethanol and critical-point drying, the amoebae were split by the sandwich-technique, i.e., by mechanical cleavage of cells mounted between two poly-L-lysine-coated glass slides. Platinum-carbon replicas as well as thin sections prepared from such cell fragments revealed a cytoskeleton composed of at least four different types of filaments: (1) 5–7-nm filaments organized as a more or less ordered cortical network at the internal face of the plasma membrane and probably representing F-actin; (2) 10–12-nm filaments running separately or slightly aggregated through the cytoplasm and probably representing intermediate filaments; (3) 24–26-nm filaments forming a loose network and probably representing microtubules; and (4) 2–4-nm filaments as connecting elements between the other cytoskeleton constituents. Whereas microfilaments are responsible for protoplasmic streaming and other motile phenomena, the function of intermediate filaments and cytoplasmic microtubules in amoebae is still obscure.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00219013
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  • 29
    Electronic Resource
    Electronic Resource
    Structure and development of the surface coat of erythrocytic merozoites of Plasmodium knowlesi (1986)
    Springer
    Cell & tissue research 245 (1986), S. 281-290 
    Details
    ISSN: 1432-0878
    Keywords: Electron microscopy ; Malaria parasites ; Merozoites ; Surface coat ; Maturation ; Plasmodium knowlesi
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Summary The surface of extracellular merozoites of P. knowlesi is covered with a coat 15–20 nm thick, made up of clusters of filaments standing erect on the plasma membrane. Filaments have stems 2 nm thick, the peripheral ends of which are complex, branching or ending in long trailing threads. Coat filaments occur on the surface of the parasite in regular rows at an early schizont stage, and persist until well after merozoite release. They are sensitive to trypsin and papain, and bind ethanolic phosphotungstate, indicating a proteinaceous nature. They are also removed by exposure to phosphate-buffered saline. Filaments bear negative charges, binding cationised ferritin throughout the depth of the coat and staining with ruthenium red. They cover the whole merozoite surface and mediate intercellular adhesion at distances of 15–150 nm, membrane to membrane. It is suggested that these filaments correspond to a major merozoite surface protein, and are important in the initial capture of red cells.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00213933
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  • 30
    Electronic Resource
    Electronic Resource
    Nephridial innervation in the leech Hirudo medicinalis L. (1986)
    Springer
    Cell & tissue research 245 (1986), S. 397-404 
    Details
    ISSN: 1432-0878
    Keywords: Leech ; Nephridium ; Innervation ; Electron microscopy ; Cobalt filling ; Hirudo medicinalis
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Summary The main organs for salt and water homeostasis in the medicinal leech, the nephridia, were found to be densely innervated by a single branch of the corresponding median anterior segmental nerve. The projections of two different neurons into the nephridia are described: 1. Dendritic projections of the previously identified, afferent ‘nephridial nerve cell’, a possible salt receptor, lie between the urine forming cells and the blood vessels supplying the nephridium without making any contact. 2. Projections of an unidentified neuron which contains dense-core vesicles (85 nm) as well as smaller clear vesicles (45 nm) contact the primary urine forming canaliculus cells. The neurosecretory role of these neurons is considered.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00213947
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  • 31
    Electronic Resource
    Electronic Resource
    The coxo-trochanteral muscle receptor organ of locusts (1986)
    Springer
    Cell & tissue research 243 (1986), S. 517-524 
    Details
    ISSN: 1432-0878
    Keywords: Muscle receptor organ ; Electron microscopy ; Tubular body ; Mechanosensory transduction ; Locust, Locusta migratoria migratorioides (R.&F.)
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Summary The coxo-trochanteral muscle receptor organ of the hind leg of the locust Locusta migratoria migratorioides (R.&F.) has been investigated by use of scanning and transmission electron microscopy with special emphasis on its distal attachment site. The overall morphology of the receptor muscle, the sensory neuron and its dendrites was found to share many common features with other arthropod sense organs of that type with two important differences: (1) the connective tissue segment (= intercalated tendon) is extremely short compared to that of other muscle receptor organs; (2) the naked dendritic terminals of the non-ciliated, multipolar sensory neuron of the organ contain clusters of microtubules, interconnected by an amorphous matrix, that resemble the tubular bodies of ciliated, epithelial receptor cells.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00218058
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  • 32
    Electronic Resource
    Electronic Resource
    The hypothalamo-hypophysial system of the frog Rana temporaria (1986)
    Springer
    Cell & tissue research 243 (1986), S. 649-654 
    Details
    ISSN: 1432-0878
    Keywords: Median eminence ; Peptidergic projections ; Aminergic projections ; Electron microscopy ; Autoradiography ; Frog (Rana temporaria)
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Summary The median eminence (ME) of the adult frog, Rana temporaria, was studied by means of electron microscopy including quantitative electron-microscopic autoradiography. In frogs captured in May and June numerous peptidergic neurosecretory fibres extending via the internal zone to the pars nervosa display large swellings containing few granules, mitochondria, neurotubules and cisternae of the smooth endoplasmic reticulum. In addition, few secretory globules up to 1.5 μm in diameter occur in these varicosities. In animals collected during the autumn period many of these neurosecretory swellings filled with neurosecretory granules and polymorphic inclusions resemble Herring bodies. Three types of granule-containing neurosecretory fibres were observed in the external zone (EZ) of the ME of adult R. temporaria. Peptidergic A1- and A2-type fibres are characterized by granules 150–220 nm and 100–160 nm in diameter, respectively. Monoaminergic fibres of type B with granules approximately 100 nm in diameter represent ∼ 50% of all neurosecretory elements in the EZ of the frog ME; ∼12% of the total number of granule-bearing axons in the EZ actively taking up radiolabelled 5-hydroxytryptophan are thought to be serotoninergic terminals. Neurosecretory terminals of all types and glial vascular endfeet establish direct contacts with the perivascular space of the primary portal capillaries. Some neurosecretory terminals are separated from the lumen of the third ventricle by a thin cytoplasmic lamella of tanycytes. The possible physiological significance of this structural pattern is discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00218074
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  • 33
    Electronic Resource
    Electronic Resource
    An ultrastructural study of embryonic chick retinal neurons in culture (1986)
    Springer
    Cell & tissue research 245 (1986), S. 563-577 
    Details
    ISSN: 1432-0878
    Keywords: Chick retina ; Tissue culture ; Electron microscopy ; Development, ontogenetic ; Differentiation
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Summary The differentiation of cells and synapses in explants of 9-day-old chick embryo retina has been studied by light and electron microscopy over a period of 35 days in vitro, and samples of retina from the 9-day chick foetus were directly fixed and prepared for study. At the time of explantation the retinae were poorly differentiated and no lamination was apparent. From day 14 onwards, (i) outer and inner nuclear layers (ONL, INL) separated by a layer of neuropil corresponding to the outer plexiform layer (OPL) and (ii) a layer of scattered large ganglion cells separated from the INL by a zone of neuropil resembling the inner plexiform layer (IPL) were apparent, and (iii) a well-differentiated outer limiting membrane was established close to the surface of the explants. In the oldest cultures some development of photoreceptor outer segments occurred but a distinct optic nerve fibre layer did not form. Although cell identification presented problems even in the oldest cultures, the major retinal cell types described in vivo could be identified. Photoreceptor cells developed pedicles in the OPL which became filled with synaptic vesicles and synaptic ribbons and established ribbon synapses (including triads) with and were commonly invaginated by processes from horizontal and bipolar cells. Processes of bipolar cells in the IPL formed simple and dyad synapses. At least two types of presynaptic amacrine cells were also identified in the INL, one of which contained large numbers of dense-core vesicles. The ganglion cells, though sparse, were large and well differentiated. These findings show that all the major neuronal types of the retina are capable of developing and differentiating in vitro, lagging behind the time-table of development and differentiation in vivo by approximately 7 days, but resulting in a histotypically organised retina with synaptic neuropil showing many similarities to the corresponding neuropil in vivo.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00218558
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  • 34
    Electronic Resource
    Electronic Resource
    Embryonic cholinesterase activity during morphogenesis of the mouse genital tract (1986)
    Springer
    Cell & tissue research 244 (1986), S. 153-164 
    Details
    ISSN: 1432-0878
    Keywords: Cholinesterase ; Genital tract ; Mesenchyme ; Histochemistry ; Electron microscopy ; Mouse embryo
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Summary In the genital tract of male and female mouse embryos cholinesterase activity is described that is independent from innervation. The enzyme activity is localized in the mesenchyme at the junction of Wolffian and Müllerian ducts with the urogenital sinus. During male development prostate buds and vesicular glands grow out into the cholinesterase-active mesenchyme. During female development the active mesenchyme participates in the downgrowth of the vaginal anlage. Ultrastructurally the cholinesterase activity is localized in the perinuclear cisterna and in smooth endoplasmic reticulum of the mesenchymal cells. The enzyme activity disappears with definitive differentiation of the tissue. The embryonic cholinesterase is a component of a primitive muscarinic system. Its relation to the morphogenetic action of testosterone and its possible general functions are discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00218393
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  • 35
    Electronic Resource
    Electronic Resource
    Cytoplasmic virus-like particles associated with the nucleolus in wheat, similar to “S bodies” and retroposon particles (1986)
    Springer
    Protoplasma 133 (1986), S. 160-164 
    Details
    ISSN: 1615-6102
    Keywords: Cytoplasm ; Electron microscopy ; Nucleolus ; Virus-like particles ; Wheat
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology
    Notes: Summary Wheat roots from germinating seedlings of Chinese spring wheatTriticum aestivum grown for 36 hours at 20°C were examined by conventional thin-section electron microscopy. Virus-like particles were seen inside a large cytoplasmic intrusion into the nucleus having the appearence of a nucleolar vacuole. The particles were isometric and about 50 nm in diameter with a membrane-like coat and a small core. The cytoplasmic intrusion was bounded by nuclear envelope with pores apparent where it abutted nucleoplasm. The particles are similar to previously reported solitary particles “S bodies” from a range of plants but are also similar in size and morphology to the retroposon particles associated with copia like elements in other organisms. The position of the virus-like particles in the young wheat roots is discussed in relation to interactions with components of the cell skeleton.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01304631
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  • 36
    Electronic Resource
    Electronic Resource
    Influence of culture medium pH on charasome development and chloride transport inChara corallina (1986)
    Springer
    Protoplasma 130 (1986), S. 5-11 
    Details
    ISSN: 1615-6102
    Keywords: Chara corallina ; Charasome development ; Chloride transport ; Electron microscopy
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology
    Notes: Summary Internodal cells ofChara, grown in culture either at pH 5.7, 6.5 or 7.5, were studied to determine their chloride influx capability, the quantitative aspects of charasome morphology and the degree to which these two parameters could be correlated. In cells grown at pH 5.7 the charasomes were relatively small, were widely spaced on the plasma membrane, and contributed only a 0.6% increase to the surface area of the plasma membrane in the acid region of the cell. In contrast, the charasome membrane surface area of cells grown at pH 7.5 had increased × 19, the density of charasomes on the cell surface increased × 42, thus producing a × 3.57 increase in the acid region plasma membrane surface area. Chloride influx in cells grown at pH 7.5 was × 8.7–12.7 greater than in cells grown at pH 5.7. Cells that had been starved of chloride exhibited a × 2.4 average increase in the rate of chloride influx. Our observations establish the existence of a positive correlation between the rate of chloride influx and the increase in membrane surface area due to charasomes, although other factors, such as the effect of pH on transport-related enzymes, and the effect of charasome structure on chemical equilibria, may also be of importance.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01283326
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  • 37
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    Electronic Resource
    The effects of raised phosphate level on the energy metabolism, contractile function, and fine structure of oxygenated and oxygen-deficient myocardium (1986)
    Springer
    Heart and vessels 2 (1986), S. 6-14 
    Details
    ISSN: 1615-2573
    Keywords: Inorganic phosphate ; Normoxia/anoxia ; ATP ; Glycogen ; Cardiac function ; Electron microscopy
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary The possible role of inorganic phosphate (Pi) in depressing the contractility of oxygen-deficient myocardium was investigated by examining the effects of 30 mM Pi on the cardiac function and myocardial biochemistry and fine structure in normoxic and anoxic Langendorff-perfused isolated rat hearts. In normoxia, the intracellular Pi level increased three-fold, the ATP content remained normal, and there was moderate loss of glycogen only. Contractile performance (as assessed from systolic pressure recordings) was significantly depressed, as was the heart rate for the first 10 min. The myocardial fine structure showed persistent glycogen, marked relaxation of myofibrils, and a higher incidence of vacuolation than in hearts with normal Pi. In anoxia, the intracellular Pi level was comparable with that of the perfusate and both ATP and glycogen were severely depleted. Contractile performance and heart beat ceased completely at 15 min, although in anoxic controls both persisted at low levels for at least 25 min. In anoxia, Pi also depressed coronary flow rate. In the inner half of the ventricular wall of oxygen-depleted hearts, where flow became reduced after 15 or more min, Pi markedly reduced the formation of intramitochondrial densities and augmented mitochondrial swelling and ischaemic contracture, which extended out through the mid-myocardium. In the outer half of the wall, where flow remained high, it promoted severe dilatation of the sarcoplasmic reticulum vesicles and undifferentiated regions of the intercalated discs. The observed effects in normoxia are probably attributable at least in part to the lowering of the free Ca2+ concentration of the perfusate by the increased Pi level. The effects in anoxia may be related chiefly to the critical reduction of available intracellular Ca2+ and the more rapid and extensive development of ischaemic contracture.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02060238
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  • 38
    Electronic Resource
    Electronic Resource
    In vivo homologous recombination intermediates of yeast mitochondrial DNA analyzed by electron microscopy (1986)
    Springer
    Molecular genetics and genomics 202 (1986), S. 421-428 
    Details
    ISSN: 1617-4623
    Keywords: Recombination intermediates ; Mitochondrial DNA ; Electron microscopy ; Saccharomyces cerevisiae
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology
    Notes: Summary To study the structure of in vivo mitochondrial DNA recombination intermediates in Saccharomyces cerevisiae, we used a deletion mutant of the wild type mitochondrial genome. The mtDNA of this petite is composed of a direct tandem repetition of an ∼4,600 pb monomer repeat unit with a unique HhaI restriction enzyme site per repeat. The structure of native mtDNA isolated from log phase cells, and mtDNA crosslinked in vivo with trioxsalen plus UVA irradiation, was studied by electron microscopy. Both populations contained crossed strand “Holliday” type recombination intermediates. Digestion of both non-crosslinked and crosslinked and mtDNA with the enzyme HhaI released X and H shaped structures composed of two monomers. Electron microscopic analysis revealed that these structures had pairs of equal length arms as required for homologous recombination intermediates and that junctions could occur at points along the entire monomer length. The percentage of recombining monomers in both non-crosslinked and trioxsalen crosslinked mtDNA was calculated by quantitative analysis of all the structures present in an HhaI digest. The relationship between these values and the apparent dispersive replication of mtDNA in density-shift experiments and mtDNA fragility during isolation is discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00333272
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  • 39
    Electronic Resource
    Electronic Resource
    Electron microscopic localization of hydrogenase genes on the megaplasmid pHG 1 in Alcaligenes eutrophus (1986)
    Springer
    Molecular genetics and genomics 202 (1986), S. 476-480 
    Details
    ISSN: 1617-4623
    Keywords: Hydrogen bacterium ; Hydrogenase genes ; Megaplasmid pHG1 ; Localization ; Electron microscopy
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology
    Notes: Summary Plasmids carrying hydrogenase genes in Alcaligenes eutrophus wild type H 16 and in two transposon Tn5 —induced mutants have been investigated by electron microscopy. Besides the pHG1 megaplasmid (458±27 kb) carrying genes coding for structural and regulatory properties of hydrogenases, small plasmids of unknown significance have been detected. The sizes of EcoRI fragments obtained from pHG1 were measured from electron micrographs. They were significantly different from sizes determined previously by agarose gel electrophoresis. Plasmid pHG1 isolated from the wild type H 16 was shown to contain two inverted repeats (IR 16-1 and IR 16-2) with sizes similar to known transposons. From electron microscopic hybridization studies, it was deduced that the sites of insertion of Tn5 into a regulation gene on pHG1 for both soluble and membrane-bound hydrogenase, and of Tn5-Mob into the gene coding for structural properties of the soluble hydrogenase, are about 67.2 kb apart. One of the inverted repeats (IR 16-1) was localized in between these sites.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00333280
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  • 40
    Electronic Resource
    Electronic Resource
    Abnormal mucociliary function in a mucocoele of the maxillary antrum (1986)
    Springer
    European archives of oto-rhino-laryngology and head & neck 243 (1986), S. 207-210 
    Details
    ISSN: 1434-4726
    Keywords: Maxillary sinus mucocoele ; Mucociliary system ; Electron microscopy
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary We have examined the mucociliary function present in a mucocoele of the maxillary antrum and have found certain abnormalities in the tissues studied. Our findings also indicate that the mucocoele's intrinsic pathology is too complex to be improved by any conservative treatment and justifies its surgical removal.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00470623
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  • 41
    Electronic Resource
    Electronic Resource
    An experimental study of auditory dysfunction associated with hyperlipoproteinemia (1986)
    Springer
    European archives of oto-rhino-laryngology and head & neck 243 (1986), S. 242-245 
    Details
    ISSN: 1434-4726
    Keywords: Hyperlipoproteinemia ; Auditory dysfunction ; Cochlea ; Histochemistry ; Electron microscopy
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary We sought to clarify whether or not hyperlipoproteinemia induces auditory dysfunction. In so doing, we studied the general states and cochlear pathologies of guinea pigs after the administration of a hyperlipid diet for 3 months. Serum biochemistries indicated marked elevations of cholesterol, high density lipoprotein (HDL)-cholesterol and low density lipoprotein (LDL) levels. An increased auditory threshold varying from 10 to 20 dB was observed in 40% of the guinea pigs using auditory brainstem responses. Histochemical study of the inner ear revealed variations in lipid metabolism and partial disorders of the outer hair cells. Electron microscopic observations showed vacuolar and parenchymal protrusions on the surfaces of the stria vascularis and Corti's organ, and vacuolar degeneration was seen around the capillary vessels of the vascular stria. Our data has shown that the auditory dysfunction present in the inner ear was less marked than were the morphological changes seen. Our findings suggest that other factors besides hyperlipoproteinemia are involved in the development of severe auditory damage.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00464438
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  • 42
    Electronic Resource
    Electronic Resource
    Guanine and adenine-amino acids interactions: An ab initio study (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 23-29 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Ab initio calculations using an STO-3G Gaussian basis set are performed in order to obtain the binding energy to the 06 and N7 of guanine of such amino acid models as the guanidinium ion for arginine, the ammonium ion for lysine, the methanol for serine, and the formamide for glutamic acid. The binding of formamide to adenine is also investigated. The charged ions exhibit a much higher binding energy to the bases, as expected, than the uncharged molecules. The order of binding strength is NH+4 〉 guanidinium+ 〉 formamide 〉 methanol, and for formamide, guanine 〉 adenine.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560290104
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    Electronic Resource
    Electronic Resource
    Masthead (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986) 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560290101
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  • 44
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    Electronic Resource
    Comparison of theory and experiment for excited singlet states of the H2 molecule (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 185-189 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: This paper presents a survey of published and unpublished ab initio calculations of the vibrational structures of the ten lowest electronic singlet states of the hydrogen molecule up to the H(n = 1) + H(n = 2) dissociation limit. The data are based on adiabatic potential functions (clamped-nuclei electronic energies and nuclear-mass-dependent diagonal corrections). Nonadiabatic coupling has been treated ab initio within the five states. of 1Λg+ symmetry (X,EF, GK, HH̄) and 1Σ+g I.1Πg. The accuracies of the theoretical energies are determined by comparisons with experimental data for H2, HD, and D2. The level shifts and predissociation probabilities of the excited 1Σ+g states, generated by nonadiabatic coupling with the discrete and continuous vibrational structure of the ground state, and radiative properties have also been calculated.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560290207
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  • 45
    Electronic Resource
    Electronic Resource
    Use of coupled-cluster based linear response theory and multireference hermitian MBPT to IP calculations of HF (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 205-210 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We report in this paper the results of outer and inner valence IP calculations for the HF molecule using two different many-body methods for the direct evaluation of energy differences. The first is the nonperturbative coupled-cluster based linear response theory (LRT) and the second is the hermitian open-shell many-body perturbation theory (MBPT). A Huzinaga-Dunning (9s5p→ 5s3p/3s) basis has been used. LRT uses an “ionization operator” S as in the equation of motion method (EOM) to generate the ionized states from a coupled-cluster type of ground state. S is chosen to consist of single ionization and ionization-cum-shake-up operators, thus treating the Koopmans as well as the shake-up states on equal footing. LRT would thus be capable of computing both the outer and the inner valence regions with equal facility. This is borne out by the results. For the open-shell MBPT, the model space is chosen to be spanned by the singly ionized determinants. The convergence of the results for the inner valence region is slow, and the results obtained from the [2, 1] Pade' approximants are presented. Unlike the LRT, the inner valence region is not reproduced with full complexity in MBPT, indicating that it is essential to modify the theory by way of expanding the model space to contain the shake-up determinants also.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560290210
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  • 46
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    Electronic Resource
    On the irreducible tensor operators and the unitarily invariant decomposition of hermitian operators (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 273-283 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In this paper, the unitarily invariant decomposition of Hermitian operators is performed by means of irreducible tensor operators to give the explicit expression of the coupling coefficients for [1m] X [r-n] → [2s, 1t] with respect to the group structure \documentclass{article}\pagestyle{empty}\begin{document}$$ {\rm SU}^Q (2) \times U(r) $$ \end{document} with the Gel'fand chain of subgroups \documentclass{article}\pagestyle{empty}\begin{document}$$ U(r) \supset U(r - 1) \supset \cdots \supset U(1) $$\end{document}.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560290217
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  • 47
    Electronic Resource
    Electronic Resource
    Invalidity of the ubiquitous mass-velocity operator in quasirelativistic theories (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 311-314 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The general problem of relativistic corrections to the kinetic energy in quasirelativistic theories, is discussed and related formulas are developed. It is shown that the well-known mass-velocity operator, Hmv = (-α2/8)p4, is incorrect and does not provide any proper relativistic corrections.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560290304
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  • 48
    Electronic Resource
    Electronic Resource
    Counterpoise corrections to the components of bimolecular energy interactions: An examination of three methods of decomposition (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 373-378 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Counterpoise corrections for the basis set superposition error to the components of the bimolecular interaction energy are defined for three methods of decomposition. The results for the case of the NH3 + BH3 interaction are presented and discussed.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560290311
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  • 49
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    Electronic Resource
    Correlation hole and physical properties: A model calculation (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 407-424 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The correlation hole of Coulson and Nielson and its extension to momentum space by Banyard and Reed is studied by using an exactly solvable model. For this model all relevant quantities pertaining to the correlation hole have been calculated exactly. We use this model to study the relationship between the fit to the correlation hole for an approximate wave function and the closeness of the approximate energies to the exact ones. We show that, although in general the better the fit the closer are the approximate physical quantities to the exact ones, there are exceptions where that is not the case. Also, we present a convenient method for the calculation of the two particle distribution in momentum space and generalize the concept of the correlation hole by defining it in the pseudophase space of position and momentum.
    Additional Material: 10 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560290315
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  • 50
    Electronic Resource
    Electronic Resource
    Open-Shell coupled-cluster method: Variational and nonvariational calculation of ionization potentials (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 425-433 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A hermitian, variational open-shell coupled-cluster method is described and applied to the calculation of H2O and N2 ionization potentials in the T ≈ T2 approximation. A nonvariational calculation is also carried out, with the inclusion of T1 and T3 in addition to T2. Both methods give fair agreement with experiment when only T2 is taken into account. T3, which is included at present in the nonvariational scheme only, has a considerable effect on the results and gives good agreement with experiment.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560290316
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  • 51
    Electronic Resource
    Electronic Resource
    Bond orders and valences from ab initio wave functions (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 477-483 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The definition and properties of the bond order and valence indices calculated from ab initio wave functions are summarized. Their physical interpretation relationships to the exchange effects in bonding and generalization to correlated wave functions are also discussed. Some examples with typical bond order and valence values are shown.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560290320
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  • 52
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    Electronic Resource
    Energy levels of paramagnetic ions: Algebra. V. Weak-field models (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 485-495 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We explore a generalized weak-field model for the description of the electronic properties of a partly filled shell(S) ion in a crystalline field. Such a model corresponds to the one developed, in parts III and IV of this series, for dN and fN ions in cubical symmetry except that the constraint relations are relaxed. This leads to a fourteen-parameter weak-field model for dN ions in octahedral symmetry and to a 33-parameter weak-field model for fN ions in octahedral symmetry. The latter two models are completely equivalent to the corresponding strong-field models as developed by Griffith and by Tanabe, Sugano, and Kamimura. The constraint relations of parts III and IV are further discussed. In particular, the role they play in fitting procedures is examined. As a conclusion, the weak-field model of III and IV appears as a phenomenological version of the generalized weak-field model introduced in this paper.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560290321
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  • 53
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    Electronic Resource
    [2 + 2] Cycloadditions. A concerted pathway for acetylene plus ethylene (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 345-350 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The [2s + 2a] cycloaddition of ethylene and acetylene has been studied. A transition structure of C2 symmetry was located on the potential surface. Activation energies for the process are also reported.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560290308
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  • 54
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    Electronic Resource
    What do kinetic-energy anisotropies tell us about chemical bonding? I. Diatomic hydrides (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 323-332 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The kinetic-energy anisotropies of fifteen diatomic hydrides AH with A = H, Li, Be, B, C, N, O, F, Na, Mg, Al, Si, P, S, Cl are calculated from self-consistent-field wave functions constructed from extended basis sets of Slater-type orbitals. It is found that there is no consistent ordering of the bond-parallel and bond-perpendicular components of the kinetic energy with respect to separated atom values. An analysis of the orbital contributions reveals that nonbonding π orbitals make large contributions to the total kinetic-energy anisotropy. This makes it difficult, if not impossible, to deduce anything about the nature of the chemical bond from the total anisotropy. However, certain dimensionless orbital kinetic-energy anisotropies are useful for interpretative studies because, in free atoms, these quantities have fixed values that depend only on the symmetry of the orbital.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560290306
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    Electronic Resource
    The conformation of o-benzosemiquinone radical and its assignment of the proton hyperfine coupling constants by using the indo and the molecular geometry adjusting methods (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 361-371 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The minimal energy conformations of o-benzosemiquinone anion radical were calculated for several cases of assignments by using the INDO method and the molecular geometry adjusting method. In order to know the effect of lithium ion in the solvent, the minimal energy conformations of the system of Li—O—H and o-benzosemiquinone anion radical were calculated. The calculations of the minimal energy conformations of this radical in t-butyl alcohol, alkaline aqueous ethanol, alkaline water, neutral methanol, and acetonitrile were carried out. The total energies of the minimal energy conformations in the assignment |A3| 〉 |A4| were lower than those in the assignment |A3| 〈 |A4|.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560290310
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  • 56
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    Electronic Resource
    A method for the calculation of transition moments between electronic states of molecules using a different one-electron basis set for each state (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 399-406 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A state-specific approach to the calculation of transition moments between molecular electronic states requires that the wavefunction for each state is expanded in its optimum one-electron basis and that nonorthonormal basis techniques are used for the calculation of the transition moment integrals. A method has been developed for carrying out such nonorthonormal basis calculations, based on the corresponding orbitals transformation and appropriately defined density matrices, which may be used with configuration interaction (CI) wavefunctions. Further improvements of the method have resulted in a decrease in the time required for the calculations and thus allow its application with moderately large CI expansions for each state. Nonorthonormal basis calculations on transition moments in H2O have been carried out using the above method. The results are in agreement with those of large MRD-CI calculations.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560290314
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  • 57
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    Electronic Resource
    High-resolution photoelectron spectrum of ozone (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 657-661 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The photoelectron spectra of ozone have been recorded and the first three electronic band systems reassigned on the basis of observed vibrational structure and calculations reported in the literature. The systems X̃,Ã, and B̃ at 12.75, 13.03, and 13.57 eV are assigned as 2A1, 2A2, and 2B2, respectively.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560290408
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  • 58
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    Electronic Resource
    Ab initio calculations of phenylene ring motions in polyphenylene oxide (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 563-578 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An important class of polymers is comprised, in part, of 1,4-disubstituted phenylene groups. It is widely believed that large amplitude phenylene torsional motions play a critical role in determining such physical properties as the toughness and degree of crystallinity of these polymers. We have studied what is perhaps the simplest polymer in this class, polyphenylene oxide (PPO), using ab initio quantum chemistry methods to determine the conformational properties, torsional potential energy functions, and vibrational frequencies. From our calculations on dimer (diphenyl ether) and trimer (para-diphenoxy benzene) fragments emerges a qualitative description of the mechanism of phenylene rotation in the polymeric material.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560290328
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  • 59
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    Electronic Resource
    Quantum chemistry by quantum monte carlo: Beyond ground-state energy calculations (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 589-596 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We present recent advances with the quantum Monte Carlo (QMC) method in its application to molecular systems. The QMC method is a procedure for solving the Schrödinger equation statistically, by the simulation of an appropriate random process. The formal similarity of the Schrödinger equation with a diffusion equation allows one to calculate quantum mechanical expectation values as Monte Carlo averages over an ensemble of random walks. We have previously obtained highly accurate correlation energies for a number of molecules, as well as the singlet-triplet splitting in methylene and the barrier height for the H + H2 exchange reaction. Recently we have begun a program of extending the QMC approach to the calculation of analytic derivatives of the energy. A brief description of the approach is presented here, together with some preliminary results. In addition, we are now computing expectation values of properties other than the energy. We summarize how standard QMC must be modified, and present some results for H2 and N2. Finally, we describe preliminary work toward the goal of obtaining accurate molecular excited states through QMC.
    Additional Material: 5 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560290403
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    Semiclassical time-dependent theory of two-photon spectroscopy. The effect of dephasing in the virtual level on the two-photon excitation spectrum of isotachysterol (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 639-656 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: It is commonly assumed that the nonlinear absorption of two photons is a process involving the simultaneous capture of two radiation quanta. The purpose of this paper is to evaluate semiclassically the spectroscopic consequences of relaxing this assumption by permitting dephasing in the virtual level. Semiclassical wave-packet propagation theory is used to model the vibronic consequences of finite, virtual-state population times. We demonstrate that extremely short virtual-state lifetimes (1-10 femtoseconds) can have a profound effect on two-photon excitation line shapes and total vibronic envelopes. We provide experimental evidence suggesting that virtual state dephasing has an important influence on the two-photon excitation spectrum of the polyene chromophore of isotachysterol. Our analysis suggests that dephasing in the virtual state is of poetntial importance in defining the vibronic development of two photon spectra of many polyatomic molecules in solution.
    Additional Material: 5 Ill.
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    URL: http://dx.doi.org/10.1002/qua.560290407
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    Electronic structure calculations for the molecules Si2 and Ge2 using all electron ab initio HF-CI methods (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 975-991 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Molecular orbitals for Si2 and Ge2 have been optimized in hyper-HF calculations and utilized in valenxe CI treatments to describe the low-lying states of the molecules. The calculational results reveal pronounced similarities between the electronic structures of Si2 and Ge2. Thus, for both molecules the two lowest-lying electronic states, 3Σ-g(σ2gΠu3) and 3πu(∑g1πu3), have crossing potential energy curves, and the two lowestlying states of 1∑g+ symmetry exhibit crossing of configurations. The Sequence of the low-lying electronic states can be rationalized on basis of a simple molecular-orbital picture in which the σg and the πu valence orbitals are almost degenerate. The spectroscopic constants derived from the present work compare favorably with the results of more elaborate calculations. It appears that transition energies derived in valence CI calculations between states of identical configurations are improved in large CI calculations, whereas this is not the case for transition energies between states of different configurations. The valence CI calculations based on the molecular orbitals optimized in hyper-HF calculations appear to effer reliable descriptions of the chemical bonds as well as of the electronic structures of the molecules Si2 and Ge2.
    Additional Material: 4 Ill.
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    URL: http://dx.doi.org/10.1002/qua.560290433
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    Toward the variational treatment of spin-orbit and other relativistic effects for heavy atoms and molecules (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 737-753 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Observation of trends in computed spin-orbit splittings for relatively light molecules leads to the conclusion that relativistic corrections to the electronic charge distribution are important when treating molecules containing heavy atoms (Z 〉 18). In order to preserve the nature of the successful computational techniques currently applied to light molecules in so far as possible, particularly to allow for the treatment of correlation effects in an efficient CI procedure on an equal footing with relativistic effects, emphasis is placed on the development of a two-component formalism for this purpose. A first attempt in this direction consists of formulating a spin-free quantum mechanical operator that reflects relativistic kinematics. The mass-velocity term in the Breit-Pauli Hamiltonian is not appropriate for a variational treatment, however, since it drastically alters the spectrum and gives results that are not bounded from below. To avoid this problem the relativistic free particle energy has been used directly for the representation of the kinetic energy, and in addition the Darwin term has been included as a correction to the potential energy. This approach can be justified with reference to the Foldy-Wouthuysen reduction of the Dirac equation, but the class of basis functions used in a variational procedure with this Hamiltonian must be restricted to avoid the formation of a node in the wavefunction at the nucleus; the same problem is circumvented in the Cowan-Griffin method by imposing Dirac boundary conditions on the wavefunction. With this method, accurate spin-orbit splittings have been computed for Br, I, Xe+, CBr, and XeF, but the resulting total energies are found to be overly sensitive to the representation of the inner shells of these systems. Improved results for both valence and inner shells are then shown to follow from the use of the no-pair equation, which provides a variationally tractable two-component method employing a momentum dependent potential that gives a realistic description of relativistic effects for atoms and molecules over a suitably large range of Z.
    Additional Material: 3 Ill.
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    URL: http://dx.doi.org/10.1002/qua.560290414
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    The calculation of ligand-field multiplet states from multiple-scattering Xα wave functions (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 779-792 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A method is outlined for the calculation of the multiplet ligand-field states of transition metal complexes. The procedure involves the use of MS-Xα wave functions, in connection with irreducible tensor operators, and allows the calculation of the elements of the many-electron CI matrices. Comparison of the calculated and experimental multiplet state energies of CrF3-6, CrCl3-6, and MnF4-6 allows one to conclude that the method is useful for the prediction of ligand-field spectra of transition-metal complexes.
    Additional Material: 2 Ill.
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    URL: http://dx.doi.org/10.1002/qua.560290417
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    Interatomic interactions in density functional theory (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 937-948 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The concept of an atom in a molecule in the context of density functional theory is used to analyze different levels of approximation to the description of interatomic interactions. Such an approach strongly suggests the use of Kohn-Sham atomic densities as an alternative to Hartree-Fock atomic densities in the electron gas model of Gordon and Kim. The results for rare gases and ionic crystals show that both densities lead to similar results.
    Additional Material: 3 Ill.
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    URL: http://dx.doi.org/10.1002/qua.560290430
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    A chemically useful definition of electron difference densities (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 909-914 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Molecular difference densities (DD) are conventionally constructed using spherically averaged atomic densities at the appropriate positions. For atoms in degenerate ground states, this is an unphysical choice, and artifacts dominate the DD. We suggest the extraction of both the position and the orientation of an atom with an open valence shell from x-ray scattering or molecular density data. Subtracting the oriented atoms yields a uniquely defined, as well as chemically meaningful, DD. Covalent bonds to electronegative atoms such as O are no longer exceptional but show bond charges of normal magnitude. Lone pairs are characterized by a dipolar density shift from the bond to the back side of the atomic core.
    Additional Material: 2 Ill.
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    URL: http://dx.doi.org/10.1002/qua.560290428
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    Bond critical points in the electronic structures of binary hydrides (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 959-973 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The bond critical points of the binary hydrides formed by the elements of the first two rows of the periodic table have been calculated. Particular attention has been paid to the basis-set dependence of the bond critical points at the experimental equilibrium geometries, or where necessary at model geometries. With the exception of H2S, stepwise extension of the basis set leads to a smooth convergence of the bond critical points to a set of values which appear to converge to the Hartree-Fock limit. For H2S it is shownb that the position of the bodn critical point is not only more sensitive to the presence of polarization functions in the basis set, but depends strongly on the orbital exponents of the polarization functions. Extensive optimizations of the exponents of the polarization functions have been carried out with the (12s9p/5s) basis set for second-row hydrides. The effects of contracting the Huzinaga basis sets have been examined.
    Additional Material: 10 Ill.
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    URL: http://dx.doi.org/10.1002/qua.560290432
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    Ab initio calculations on the barrier height for the hydrogen addition to ethylene and formaldehyde. The importance of spin projection (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 1001-1015 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Heats of reaction and barrier heights have been computed for H + CH2CH2 → C2H5, H + CH2O → CH3O, and H + CH2O → CH2OH using unrestricted Hartree-Fock and Møller-Plesset perturbation theory up to fourth order (with and without spin annihilation), using single-reference configuration interaction, and using multiconfiguration self-consistent field methods with 3-21G, 6-31G(d), 6-31G(d,p), and 6-311G(d,p) basis sets. The barrier height in all three reactions appears to be relatively insensitive to the basis sets, but the heats of reaction are affected by p-type polarization functions on hydrogen. Computation of the harmonic vibrational frequencies and infrared intensities with two sets of polarization functions on heavy atoms [6-31G(2d)] improves the agreement with experiment. The experimental barrier height for H + C2H4 (2.04 ± 0.08 kcal/mol) is overestimated by 7-9 kcal/mol at the MP2, MP3, and MP4 levels. MCSCF and CISD calculations lower the barrier height by approximately 4 kcal/mol relative to the MP4 calculations but are still almost 4 kcal/mol too high compared to experiment. Annihilation of the largest spin contaminant lowers the MP4SDTQ computed barrier height by 8-9 kcal/mol. For the hydrogen addition to formaldehyde, the same trends are observed. The overestimation of the barrier height with Møller-Plesset perdicted barrier heights for H + C2H4 → C2H5, H + CH2O → CH3O, and H + CH2O → CH2OH at the MP4SDTQ/6-31G(d) after spin annihilation are respectively 1.8, 4.6, and 10.5 kcal/mol.
    Additional Material: 2 Ill.
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    URL: http://dx.doi.org/10.1002/qua.560290435
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    Chemisorption of CO on Pd(100): An lcgto-lsd cluster study (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 1091-1104 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: LCGTO-LSD model potential calculations have been performed for CO interacting with two-, four-, and eight-atom clusters of Pd, chosen to model the bridge site of the (100) surface. The geometry and vibrational frequencies are not very sensitive to the cluster size. For Pd8 + CO we obtain dC - O = 1.18 Å (1.13 ± 0.1 exp.), dPd - C = 1.87 Å (1.93 ± 0.07 exp.), and (uncoupled) estimates for ωC - O = 1828 cm-1 (1895 exp.) and ωPd - CO = 454 cm-1 (339 exp.) Binding energies of 4.8, 3.8, and 2.6 eV are calculated, respectively, for Pd2 + CO, Pd4 + CO, and Pd8 + CO which may be compared with the experimental initial heat of adsorption of 1.6 eV. Ionization potentials for CO-derived levels are in excellent agreement with experiment (relative to ∊F: 4σ (-11.0 eV, -11.2 exp.); 5σ (-8.0, -8.2 exp.); 1π [-7.5 (b1), -7.3 (b2), -7.5 exp.]). The main negative ion states of 2π* character are calculated at 2.8 eV (b1) and 2.7 eV (b2) above EF. Other states with appreciable 2π* character are found near 5 eV. These may be compared with inverse photoemission results which show a broad peak centered at 4.8 eV. Interactions of the 4σ, 5σ, 1π, and 2π* orbitals of CO with the metal are discussed. The 4σ and 5σ levels are highly mixed, each receiving appreciable contributions from the 4σ and 5σ orbitals of isolated CO. This is discussed in relation to the dispersion of the 4σ and 5σ levels observed in UPS and to the photon-energy dependent intensities of the 4σ and 5σ resonances. The 2π* component of the backbonding comes through several levels in the upper part of the d band which contain small 2π* contributions in bonding combination with Pd d orbitals. The main 2π* orbitals (contaminated by small antibonding contributions from the metal) are empty (see above).
    Additional Material: 5 Ill.
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    URL: http://dx.doi.org/10.1002/qua.560290508
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    A theoretical study of hydrogen surface coverage over Ni(100) (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 1351-1364 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We have used the MINDO/SR molecular orbital method in order to model the migration of hydrogen atoms over a Ni(100) surface. The present calculations indicate the existence of two different states for adsorbed hydrogen, a result which is in agreement with experimental thermal desorption data and LEED. A detailed analysis of the electronic factors involved in this process is presented.
    Additional Material: 4 Ill.
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    URL: http://dx.doi.org/10.1002/qua.560290530
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    Calculation of the minimum energy conformation of biomolecules by using a global optimization technique. V. Preferred conformations of the thyrotropin-releasing hormone (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 1177-1180 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The preferred conformations of the thyrotropin-releasing hormone (TRH) have been calculated by the global optimization method proposed earlier by us. [G. Subba Rao, R. S. Tyagi, and R. K. Mishra, J. Theor. Biol. 90, 377 (1981)]. The potential function used comprises the electrostatic, nonbonded, torsional and hydrogen-bonding terms. The results are in good agreement with the crystal structures of TRH. No intramolecular hydrogen bonding is found to occur.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560290516
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    Theoretical study of several Fe(H2o)n2+ clusters at different temperatures (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 1373-1382 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Several Fe(H2O)n2+ clusters, with n up to 20, have been studied, both by energy minimization in the pairwise approximation and by Monte Carlo simulation. In the last case the calculations have been carried out at three different temperatures in order to investigate the effect of thermal agitation. The most interesting result which can be deduced from this work is the existence of eight water molecules in the first hydration shell of the iron (II) ion. A microscopic analysis has shown that the minimum energy structure of the Fe(H2O)82+ cluster presents a D4d symmetry. This structure is slightly distorted as far as the temperature is increased. The validity of these theoretical predictions is discussed.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560290532
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    Dynamic perturbation theory of energy transfer in nonrigid molecular systems: Vibrational predissociation of I2he van der waals molecule (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 1457-1462 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The appearance of the maximum linewidth by the vibrational predissociation of I2He van der Waals (vdW) molecule as a function of the initial vibrational quantum number of I2 is predicted by the dynamic perturbation theory. The kinetic energy perturbation is introduced in addition to perturbation potential. The linewidth agrees quite well with experiment.
    Additional Material: 1 Ill.
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    URL: http://dx.doi.org/10.1002/qua.560290537
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    From macroscopic irreversibility to microscopic reversibility via a nonlinear schrödinger-type field equation (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 1561-1573 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The aim of our work was to find an unambiguous connection between irreversible macroscopic dynamics and reversible microdynamics that makes it possible to manifest irreversibility on a submacroscopic level without the use of coarse graining arguments. On this level the state of a physical system can be described by a field amplitude Ψ and the time evolution of this system is determined by a field equation for Ψ. For conservative systems, this field equation is formally identical with the linear Schrödinger equation, which can be constructed with the help of the classic Hamiltonian function for the corresponding problem. Regarding irreversible phenomena like damping due to a frictional force, for those dissipative systems no classic Hamiltonian function exists. Therefore the corresponding field equation cannot be obtained in the usual way. Nevertheless, also for dissipative systems it is possible to obtain a field equation in an unambiguous way using only Newton's form of classic mechanics. The result of our method is a nonlinear Schrödinger-type field equation with a logarithmic nonlinearity. We discuss in more detail the properties of our logarithmic nonlinearity that corresponds to a macroscopic frictional force in a unique way. A figurative interpretation in terms of environment and interaction can be given. From a more formal point of view, the compatibility of our nonlinear operator with principles known from the theory of linear operators is investigated. One of the surprising results is the fact that although our nonlinear Hamiltonian HNL is “Hermitean” in the usual sense, in contrast to the linear theory an operator exp(i · HNL) is not unitary. Furthermore, in our theory the time-derivative of the mean value of an operator is not only essentially determined by (the mean value of) its commutator with the Hamiltonian. There also occurs an additional term that causes irreversibility of the evolution and is connected with the feature of our theory that (in general) time derivative and construction of the mean value are no longer commuting operations. This fact shows some similarity with coarse graining theories, but in our theory the reason can be traced back unambiguously to an irreversible physical phenomenon.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560290546
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    On the state of the art of quantum chemistry (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 1651-1683 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A brief general survey of the current state of the art of quantum chemistry is given with some aspects also towards the future. It is emphasized that, if one wants to incorporate such concepts as temperature, entropy, and free energy into quantum chemistry, it is necessary to make a transition from pure quantum mechanics based on wavefunctions to the more general “quantum statistics” based on density matrices and system operators. In addition to the Schrödinger equations, one obtains the Liouville equations, and it is shown that both the time-dependent and the time-independent equations may be solved in both cases by using analogous Hilbert-space methods. Some of the methods for solving the time-independent eigenvalue problems are reviewed, and the need for giant “number crunchers” in this connection are discussed. It is shown that the resolvent methods combined with the “inner projection” technique for the calculations provide a powerful tool for handling the eigenvalue problems in the future in both the Hamiltonian and Liouvillian formalisms. It is stressed that, by going over to supercomputers, one may gain a factor of 100, and that one may gain another factor of 100 by going over to more powerful theoretical methods; however, for programming reasons, it will take a long time before one can reach the combined efficiency factor 100 ✗ 100.
    Additional Material: 2 Ill.
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    URL: http://dx.doi.org/10.1002/qua.560290552
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    On weighted löwdin orthogonalizationThe referee has kindly informed us that the main result of this paper has also been obtained independently by jonathan arazy. (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 1775-1778 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Let f1, ⃛, fn be a basis of unit vectors and g1, ⃛, gn an orthonormal basis in a Hilbert space. We consider and solve the problem of finding an orthonormal basis e1, ⃛, en such that a weighted average of the distance of ej from fj and gj is minimized in the sense of least squares.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560290609
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    Theory and mechanism of electron transfer at low temperatures (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 1815-1824 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A theory of electron transfer at low temperatures has been developed. The mechanism of electron transfer consists in the fact that donor ionization and electron capture by the acceptor take place in a tunnel manner.
    Additional Material: 1 Ill.
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    URL: http://dx.doi.org/10.1002/qua.560290613
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    Book review Molecular Structure and Conformation. Progress in Theoretical Organic Chemistry, Vol. 3, I. G. Csizmadia (Ed.). Elsevier Scientific Publishing Company, Amsterdam, 1982, 344 pp. (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 1839-1839 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560290615
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    Book Review Pseudopotential Theory of Atoms and Molecules. By Levente Szasz. Wiley, New York, 1985. (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 1841-1841 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560290616
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    An MNDO study of the reaction of methanol with fulminic acid and acetonitrile oxide (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 30 (1986), S. 213-224 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The reaction pathway of fulminic acid (HCNO) and acetonitrile oxide (CH3CNO) with methanol as a nucleophile (RCNO + CH3OH → RC(OCH3)=NOH) and the formation of H-bonded complex with methanol have been studied using the MNDO method. MNDO-SCF calculations were performed with complete geometry optimization using the Davidon-Fletcher-Powell method. The reaction pathways were studied by varying all the bond lengths, the bond angles and the twist angles, using the distance C3—O2(R) between the carbon of the 1,3-dipoles and the oxygen of the methanol molecule as the reaction coordinate. The reaction is exothermic and proceeds in two steps. The first step is the formation of a five-centered hydrogen-bonded complex (INT) and is the rate-determining step of the reaction. The second step involves the rearrangement of the H-bonded complex to the product, and this step requires a very small amount of activation energy. Thus, there is an intermediate on the reaction pathway, and therefore, the reaction is stepwise. Acetonitrile oxide is less reactive (activation energy 34.59 kcal/mol) relative to fulminic acid (activation energy 28.91 kcal/mol).
    Additional Material: 4 Ill.
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    URL: http://dx.doi.org/10.1002/qua.560300203
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    Book Review Molecular Quantum Electrodynamics: An Introduction to Radiation-Molecular Interactions. By D. P. Craig and T. Thirunamachandran. Academic Press, London, 1984. (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 1843-1844 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560290617
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  • 81
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    Electronic Resource
    Analytical force constant calculation as a minimization problem (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 30 (1986), S. 433-436 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In this letter we show that the calculation of analytic second derivatives of variational potential energy surfaces with respect to nuclear coordinates is a minimization problem.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560300309
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  • 82
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    Electronic Resource
    Semi-Empirical methods of quantum chemistry. By Joanna Sadlej (1979), translated by Ian L. Cooper, Uppsala: Ellis Horwood Limited, 1985. (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 30 (1986), S. 437-437 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560300310
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  • 83
    Electronic Resource
    Electronic Resource
    Masthead (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 30 (1986) 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560300401
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  • 84
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    Electronic Resource
    Calculation of transition density matrices by nonunitary orbital transformations (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 30 (1986), S. 479-494 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An efficient scheme for calculating one- and two-electron transition density matrices for two wave functions is described. The method applies to CAS (complete active space) wave functions and certain multireference CI expansions. The orbital sets of the two wave functions are not assumed to be equal. They are transformed to a biorthonormal basis, and the corresponding transformation of the CI coefficients is carried out directly, using the one-electron coupling coefficients.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560300404
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  • 85
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    Electronic Resource
    Note on theoretical interpretation of infrared spectra of cl—h and Cl—D in gaseous (CH3)2O ⃛ HCl and (CH3)2O ⃛ DCl complexes (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 30 (1986), S. 567-569 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560300409
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  • 86
    Electronic Resource
    Electronic Resource
    Masthead (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 30 (1986) 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560300501
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  • 87
    Electronic Resource
    Electronic Resource
    Butadiene and benzene π-electron SCF ground states in the bond orbital resonance theory approach (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 30 (1986), S. 591-615 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Butadiene and benzene SCF ground states are analyzed using the bond orbital resonance theory (BORT) approach. The results obtained are compared with the analogous description of these states within the VB approach. It is shown that the structural weights of BORT Kekulé structures are much larger than the structural weights of the corresponding VB Kekulé structures. For example, in the butadiene case the structural weight of the BORT Kekulé structure is over 0.941, while the structural weight of the VB Kekulé structure is only 0.221. In addition, in the BORT approach one has to consider a much smaller number of resonance structures than in the VB approach. This suggests that the description of conjugated systems should be more successful in the BORT than in the VB basis, and that formal Kekulé structures should be interpreted in the BORT and not in the VB sense.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560300504
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  • 88
    Electronic Resource
    Electronic Resource
    The electronic structure of all-trans-polyenes C2nH2n+2, n = 3-7 (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 30 (1986), S. 647-661 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The electronic structure of the C2nH2n+2 trans-polyenes, n = 3-7, is calculated by the Discrete Variational Xα method (DVM-Xα). The valence ionization potentials (IP) calculated using the Clementi double zeta basis agree with the known experimental data within several tenths an electron volt. However, the DVM energies of the π → π* optical excitations are systematically underestimated by 0.8-1.0 eV. For polyenes with equal C - C bond lengths, the computed energies of the first optical transitions are smaller than those of polyenes with alternating C - C bond lengths. The charge distribution in polyenes is analyzed in the framework of a Mulliken scheme. The composition of the frontier molecular orbitals (MO) is analyzed.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560300508
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  • 89
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    Electronic Resource
    Nitromethane dimer potential energy surface studiesThis research is sponsored by the U.S. Office of Naval Research. (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 30 (1986), S. 695-711 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The interaction energy of several conformations of the nitromethane dimer is investigated at the SCF level. The dispersion energy and counterpoise correction are computed for certain relative orientations of the monomers. Fourth-order many body perturbation theory SDQ-MBPT(4) energies are reported for selected points. Double zeta and double zeta plus polarization basis sets were used. All calculations were done with the monomer fixed at the isolated monomer geometry. Interaction energies as large as 6 kcal/mol are found at minima of hydrogen bonding orientations.
    Additional Material: 11 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560300512
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  • 90
    Electronic Resource
    Electronic Resource
    A theoretical study of N-nitrosamine metabolites: Possible alkylating species in carcinogenesis by N,N'-dimethyl nitrosamine (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 30 (1986), S. 751-762 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The results of ab initio calculations using a 4-21G basis set are reported for various possible metabolites of N,N'-dimethylnitrosamine. The relevance of these results to the nature of the alkylating agent is discussed. Although the calculations widen the range of possible alkylating agents that need to be considered, the diazonium ion appears to be the most likely candidate.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560300604
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  • 91
    Electronic Resource
    Electronic Resource
    Energy expressions for atomic configurations in the L-S coupling scheme (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 30 (1986), S. 783-790 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The matrix elements of the spin-free Hamiltonian between two atomic configuration state functions (CSF'S) in the L-S coupling scheme are expressed in terms of the atomic integrals Fk's and Gk's. Using these general expressions, the matrix elements have been obtained for all the atomic configurations with three valence electrons that have not been solved so far by earlier methods. The scope for applying this new approach to obtain the Auger line energies and the promotion energies of metals that involve more than two partially filled shells is indicated. The energy expressions for some of the relevant configurations are tabulated.
    Additional Material: 5 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560300607
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  • 92
    Electronic Resource
    Electronic Resource
    Experimental and theoretical studies of small-angle electron scattering by the water molecule (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 30 (1986), S. 821-830 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The total (elastic plus inelastic) intensities of 51 keV electrons scattered by water molecules have been measured over a range of 1 ≦ K = (4π/λ) sin(θ/2) ≦ 12 Å-1. A computer program, ELIC, has been written for calculating the total intensities of electrons scattered by free molecules. The intensities can be calculated with self-consistent field and configuration interaction wavefunctions. The theoretical intensities based on a CI wavefunction are in good agreement with the observed intensities.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560300611
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  • 93
    Electronic Resource
    Electronic Resource
    Solitons in molecular systems. By A.S. Davydov, Reidel, Dordrect, 1985. (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 30 (1986), S. 869-869 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560300616
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  • 94
    Electronic Resource
    Electronic Resource
    Masthead (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 30 (1986) 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560300701
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  • 95
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    Electronic Resource
    Remarks at the Sanibel symposium, Marineland, Florida, March 12, 1986 (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 30 (1986), S. 13-19 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560300704
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  • 96
    Electronic Resource
    Electronic Resource
    Many-dimensional hydrogenlike wave functions and the quantum mechanical many-body problem (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 30 (1986), S. 57-63 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Solutions to the many-dimensional analogue of the Schrödinger equation for the hydrogen atom are used as a starting point for solving the many-particle Schrödinger equation for systems with Coulomb interactions. It is shown that zeroth-order solutions can be improved by means of perturbation theory, which is simplified by means of a sum rule.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560300708
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  • 97
    Electronic Resource
    Electronic Resource
    On the stability of single- and double-stranded DNA helices: The application of the PPT-MCF method on large fragments of DNA (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 30 (1986), S. 275-288 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The pseudo-polarization tensor mutually consistent field (PPT-MCF) method recently introduced [1] has been applied to study the stacking interactions between the nucleotide bases in large periodic B-DNA fragments. The effects on the global and local binding properties caused by replacing one base in the periodic sequence by another base are investigated.The increase in the stability for comparable fragments owing to this base substitution is further enforced in the case of periodic alternating helices. The most important results are that the stacking interaction between two bases is slowly converging with the interbase distance and that the average contribution per base to the binding energy is repulsive.Furthermore, the energetical properties of double helix models in B- and Z-DNA configurations, respectively, consisting of up to five base pairs have been compared. It turns out that the G C G C sequence in Z-DNA is significantly more stable than either in periodic or periodic alternating B-DNA. In these cases the average energy contribution of a single Watson-Crick-type base pair is predicted also to be positive. From the calculations it follows that the double helix is not stabilized owing to the hydrogen bonding between the bases belonging to both strands, in contradiction to most other investigations.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560300207
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  • 98
    Electronic Resource
    Electronic Resource
    Masthead (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 30 (1986) 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560300301
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  • 99
    Electronic Resource
    Electronic Resource
    An intermolecular potential function for the Fe(II)-H2O system from ab initio calculations (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 30 (1986), S. 663-670 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An intermolecular potential for the Fe(II)-H2O system has been determined from ab initio calculations which have been obtained with Huzinaga's MINI-2 basis set. Interaction energies for more than 100 points of the potential energy surface were fitted to an analytical function that contains 11 adjustable parameters. The goodness of the fitting and its applicability to the study of Fe(H2O)n2+ clusters and to Monte Carlo simulations are discussed.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560300509
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  • 100
    Electronic Resource
    Electronic Resource
    Analytical force constant calculation as a minimization problem (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 30 (1986), S. 713-713 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560300513
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