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  • 1990-1994
  • 1980-1984  (374)
  • 1983  (374)
  • Computational Chemistry and Molecular Modeling  (329)
  • Immunohistochemistry
  • Nuclear reactions
Material
Years
  • 1990-1994
  • 1980-1984  (374)
Year
  • 1
    Electronic Resource
    Electronic Resource
    Springer
    Virchows Archiv 399 (1983), S. 289-297 
    ISSN: 1432-2307
    Keywords: Granular cell tumour ; Peanut lectin ; Lysozyme ; Glial fibrillary acidic protein (GFAP) ; Immunohistochemistry
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Peanut lectin (PNL) binding to a total of 13 granular cell tumours was examined by means of the peroxidase antiperoxidase technique. The tumours included six tumourettes of the neurohypophysis, one malignant granular cell tumour of the brain, and six peripheral tumours of distinct locations. Every tumour studied showed intracytoplasmic fine granular PNL binding; after pretreatment with neuraminidase, the weakly positive reaction was enhanced to a great extent. In all tumours simultaneous examination for the detection of lysozyme and glial fibrillary acidic protein (GFAP) was also carried out. Lysozyme was negative in all cases, whereas GFAP expression could be demonstrated at the periphery of the malignant granular cell tumour of the brain. The data presented clearly demonstrate that PNL can be used as a histochemical marker for granular cells regardless of their location. The fact that the presence of lysozyme could not be proved does not support the view of a histiocytic origin for granular cells, whereas the expression of GFAP in some immature granular cells of the brain tumour examined is considered to be an argument in favor of its glial origin.
    Type of Medium: Electronic Resource
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  • 2
    ISSN: 1432-2307
    Keywords: Malignant melanoma ; Intermediate filaments ; Vimentin ; Immunohistochemistry
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Six malignant melanomas have been examined for the type of intermediate filament they contain. All six cases showed positive staining of intermediate filaments with antibodies to vimentin, with cells containing large numbers of melanosomes being stained less strongly in general. The tumor cells did not react with antibodies to keratin, desmin, neurofilaments or glial fibrillary acidic protein. Thus typing of intermediate filaments can distinguish melanoma from undifferentiated carcinoma, but not from lymphoma or sarcoma. Since melanocytes are known to be vimentin positive, and since most of the samples we studied were from metastases, these results are a further indication that the intermediate filament type typical of the parental cell is retained in the metastases, as well as in the primaries of solid tumours. The implications of vimentin positivity for the histiogenesis of the melanocyte are also discussed.
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    Springer
    Virchows Archiv 401 (1983), S. 109-128 
    ISSN: 1432-2307
    Keywords: Clear-cell sarcoma ; Electron microscopy ; Immunohistochemistry ; Neural crest ; S-100 protein
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary A clinico-pathological, light microscopic and immunohistochemical study of 15 clear-cell sarcomas, with an ultrastructural analysis of 6 of the tumors, is presented. The tumors showed a strong predilection for tendons and aponeuroses of the extremities in predominantly young and middle-aged people. The clinical setting, course and light microscopic appearance agree well with the original description by Enzinger (1965). Nine of the 15 patients developed metastases, most of them including lymph nodes, and 8 of the patients had died at the time of follow-up (median follow-up time 4.8 years). Reducing pigment was demonstrated within the cells of 2 tumors. Ultrastructurally the 6 tumors studied had a uniform appearance with characteristically rounded or oval tumor cells with a single nucleus containing one or two very prominent nucleoli, a light-staining cytoplasm with a moderate amount of organelles and a variable content of glycogen. Polymorphic melanosomes were seen in the cells of one of the tumors. External laminas enclosed groups of tumor cells and invested parts of individual tumor cells. With immunoperoxidase analysis for S-100 protein positive staining was observed in the vast majority of the tumor cells of all 15 clear-cell sarcomas. Metastases appearing in 9 of the 15 cases showed positive staining for S-100 protein. There was a strong staining of the cytoplasm and generally a weak and varying staining of nuclei. The immunohistochemical and electron microscopic findings indicate that clear-cell sarcoma is a homogenous entity among soft tissue sarcomas, of probable neural crest derivation.
    Type of Medium: Electronic Resource
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  • 4
    ISSN: 1432-1335
    Keywords: Keratin ; Ovary ; Cancer ; Borderline tumors ; Immunohistochemistry
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Cytokeratins are one of the intermediate cytoplasmic filaments which contribute to the cytoskeleton. Keratins have recently been demonstrated in normal and neoplastic tissues as well as in human cell lines. It has been suggested that the cellular location of keratin may reflect tissue-specific or epithelial type differentiation. Twenty-three examples of human ovaries containing the full spectrum of epithelial proliferations from inflammatory reactive processes to malignant neoplasia were studied for the cellular distribution of cytokeratin using antisera to human keratin. Nineteen cases contained immunoreactive keratin which was limited to the epithelial cells: 2/2 inflammatory, 8/10 benign tumors, 5/7 borderline tumors, 4/4 carcinomas. There was marked regional heterogeneity in keratin expression such that adjacent morphologically-identical cells could be functionally distinguished by the immunoreactive staining. The predominant cellular localization of keratin varied between histological tumor types in the benign neoplasms: serous=apical, subciliary; endometrioid=apical; mucinous=basal. This pattern was lost in the cytological progression to borderline and malignant tumors. In borderline tumors, the most intense reactivity was noted in areas of cellular atypia and proliferation. In borderline and malignant tumors, keratin was usually present in basal cytoplasmic regions contiguous with stroma.
    Type of Medium: Electronic Resource
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  • 5
    Electronic Resource
    Electronic Resource
    Springer
    Virchows Archiv 399 (1983), S. 227-232 
    ISSN: 1432-2307
    Keywords: Annular pancreas ; Ventral lobe ; PP cells ; Immunohistochemistry
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary A case of annular pancreas found in a 45 year man was successfully treated by surgical resection. An histological and immunohistochemical study of the endocrine component within the resected annular tissue showed its identity with that of the postero-inferior head in the normal adult pancreas, both tissues being characterized by very high PP cell content, extremely few A cells and irregularly shaped islets. This observation supports a common origin of the two tissues from the ventral pancreatic primordium.
    Type of Medium: Electronic Resource
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  • 6
    ISSN: 1432-2307
    Keywords: Brain proteins ; Immunohistochemistry ; Melanoma ; Neuron-specific enolase ; S-100 ; Skin ; Tumour markers
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary The brain proteins S-100 and neuron-specific enolase have been reported by separate groups to be present in human malignant melanomas. There is no systematic study comparing the occurrence of these proteins in the same tumour specimens. We have examined 33 primary malignant melanomas, including 5 which were amelanotic, and 25 metastatic melanomas using immunohistochemical methods with specific, non-cross-reacting antibodies to S-100 and NSE. We found S-100 immunoreactivity to be present in all cases but one, whereas NSE immnoreaction was very weak and patchy, and present in only 6 cases. S-100 immunoreactivity was not demonstrated in 40 control tumours, either primary or metastatic in skin, including basal- and squamous-cell carcinomas, spindle-cell sarcomas, lymphomas and Merkel cell tumours. All intradermal (n=4) and compound (n=1) naevi were positive for S-100, 2 blue naevi showing much less reaction. NSE immunoreactivity was detected in Merkel cell tumours (n=8), undifferentiated (n=2) and small cell (n=1) carcinomas, and all melanocytic naevi. It is suggested therefore that antibody to S-100 is the reagent of choice for demonstration of melanocytic tumours, and may be especially valuable in the diagnosis of amelanotic melanoma or metastatic tumours of doubtful origin where melanoma is suspected.
    Type of Medium: Electronic Resource
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  • 7
    ISSN: 1432-2307
    Keywords: Hirschsprung's disease ; Vasoactive intestinal polypeptide ; Substance P ; Immunohistochemistry ; Radioimmunoassay
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary The distribution of vasoactive intestinal polypeptide (VIP)-containing nerves and the contents of both VIP and substance P (S-P) in the intestines from 12 children with Hirschsprung's disease were examined using immunohistochemical methods and radioimmunoassay. VIP-containing nerve fibers were markedly decreased in number in the true muscle coats of aganglionic segments, while extrinsic hypertrophic nerve bundles in these segments showed positive VIP-immunoreactivities. This finding suggests the existance of extrinsic origins of VIP-containing nerves in the human gut. The contents of VIP were 44.5±8.2 in aganglionic segments and 130 ± 17.1 pg/mg wet tissue weight in normoganglionic segments. The contents of S-P were 0.42 ± 0.18 in aganglionic segments and 6.38 ± 2.3 pg/mg wet tissue weight in normoganglionic segments. Both VIP and S-P contents in aganglionic segments were significantly reduced as assessed by the use of radioimmunoassay (p〈0.001 andp〈0.05). These abnormal peptidergic patterns of innervation might relate to the non-peristaltic state in Hirschsprung's disease.
    Type of Medium: Electronic Resource
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  • 8
    Electronic Resource
    Electronic Resource
    Springer
    Virchows Archiv 399 (1983), S. 355-360 
    ISSN: 1432-2307
    Keywords: Primary breast malignant lymphoma ; Histopathology ; Immunohistochemistry ; IgA production
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary A breast tumour from a 65-year old woman was found to be a primary non-Hodgkin lymphoma, a very rare primary malignancy in this location. The lymphoma was of a diffuse histiocytic type according to the classification of Rappaport, or polymorphic immunocytoma according to the Kiel classification. Immunohistochemistry, not previously reported for breast lymphomas, revealed the production of IgA. In the serum this appeared as an IgA M-component which was greatly reduced after tumour removal. Immunological properties of primary breast lymphomas are reviewed, we suggest further extended studies with the immunohistochemical use of marker substances for the evaluation of prognosis.
    Type of Medium: Electronic Resource
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  • 9
    Electronic Resource
    Electronic Resource
    Springer
    Virchows Archiv 401 (1983), S. 159-162 
    ISSN: 1432-2307
    Keywords: Carcinoembryonic antigen (CEA) ; Granular cell myoblastoma ; Immunohistochemistry
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary A series of granular cell myoblastomas (GCM) and other benign and malignant tumours of soft tissue were examined for cytoplasmic content of carcinoembryonic antigen (CEA) by the two-layer conjugated immunoperoxidase technique. Using a commercial rabbit anti-CEA serum only granular cell myoblastomas showed positive cytoplasmic reaction. Pretreatment with periodic acid made this reaction less intense, but when the commercial rabbit anti-CEA serum was absorbed with tissue powder from normal human spleen the positive reaction was totally abolished. It is concluded that the positivity of GCM for CEA using commercial rabbit anti-CEA serum is due to the content of non-specific cross-reacting antigen (NCA) and maybe other cross-reacting glycoproteins in this tumour, and not to CEA as claimed in a previous study.
    Type of Medium: Electronic Resource
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  • 10
    Electronic Resource
    Electronic Resource
    Springer
    Virchows Archiv 401 (1983), S. 307-313 
    ISSN: 1432-2307
    Keywords: Epithelial membrane antigen ; Immunohistochemistry ; Hepatic tumours
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Twenty-two cases of primary hepatic tumours (16 hepatocarcinoma and 6 cholangiocarcinoma) have been studied by immunoperoxidase technique, for the presence of Epithelial Membrane Antigen (EMA). All 6 cases of cholangiocarcinoma showed positive reaction for the presence of EMA while 14 out of 16 hepatocarcinomas were completely negative. In two cases of hepatocarcinoma focal positive cells were present. The results obtained suggest that EMA could be of valuable use, in surgical pathology, for discriminating hepatocarcinoma from cholangiocarcinoma.
    Type of Medium: Electronic Resource
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  • 11
    Electronic Resource
    Electronic Resource
    Springer
    Naunyn-Schmiedeberg's archives of pharmacology 324 (1983), S. 94-98 
    ISSN: 1432-1912
    Keywords: Rat ; Kidney ; Immunohistochemistry ; β-Blocker antibodies ; Fluorescence microscopy
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary The direct histochemical detection of β-blocker binding sites was studied in sections of rat kidney using an immunohistochemical technique developed in our laboratory. Frozen sections of rat kidney were incubated in a solution of (-)alprenolol, washed, exposed to fluorescent (-)alprenolol antibodies (FAA) and then observed at a fluorescence microscope. Strong fluorescence was found within the wall of renal artery and vein, but primarly in the artery. At the level of blood vessels(-)alprenolol binding sites were located chiefly in the media and in the intima. The renal glomerulus, the loop of Henle and collecting tubules appear to be free of any fluorescence. Consequently they do not have β-adrenoceptors. On the contrary, the glomerular afferent and afferent arterioles, the cellular elements of the juxtaglomerular apparatus, proximal and distal convoluted tubules, are rich in (-)alprenolol binding sites. At higher magnifications the immunoreactivity appears to be located in the basal membrane of cellular elements which indicates that (-)alprenolol binding sites are membrane receptors. The direct immunohistochemical detection of β-blocker binding sites in the kidney may offer useful information concerning the site of action of β-blockers at the level of an important target organ for this class of drugs.
    Type of Medium: Electronic Resource
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  • 12
    ISSN: 1432-0827
    Keywords: Anticollagen antibodies ; Collagen types ; Immunohistochemistry ; Ossified posterior longitudinal ligament
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine , Physics
    Notes: Summary Immunohistochemical localization of types I, II, and III collagen in the ossified posterior longitudinal ligament of the cervical spine was studied using type-specific anticollagen antibodies. In contrast to the normal ligament which contains both types I and III collagens, the ossified matrix, composed of lamellar bone, contains only type I collagen, except for Haversian canals where type III is located in the inner wall. In the transitional region of preossifying ligaments, types III and I are both present. Type II collagen is present in the hyperplastic matrix of the ligament, and cartilage-like cells surrounded by type II collagen are aligned along nonossified ligaments adjacent to the preossifying region. A possible mechanism of matrix transition during the ossification process is given attention.
    Type of Medium: Electronic Resource
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  • 13
    Electronic Resource
    Electronic Resource
    Springer
    Anatomy and embryology 166 (1983), S. 155-168 
    ISSN: 1432-0568
    Keywords: Serotonin ; Neocortex ; Visual cortex ; Monkey ; Immunohistochemistry
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Using a peroxidase-antiperoxidase immunohistochemical method, the distribution of serotonin nerve fibers was studied in the neocortex of the monkey (Macaca fuscata). All layers of the neocortex showed evidence of serotonin fibers, both fine and thick. Unlike the distribution in rodents, different patterns of distribution were noted in each neocortex of the primate. Among the cortical areas — area 4, 3-1-2, 17, 18, 41 and 42 — the primary visual cortex (area 17) contained the highest density of immunoreactive fibers, while the primary motor cortex (area 4) possessed the lowest concentration. The most outstanding finding was a dense and laminar distribution of serotonin fibers in area 17, particularly within the upper portion of layer IVc. In area 3-1-2, 18, 41 and 42, a fairly uniform density of immunoreactive fibers was observed across the six cortical layers, apart from a relatively dense plexus of fine serotonin fibers in layer IV.
    Type of Medium: Electronic Resource
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  • 14
    Electronic Resource
    Electronic Resource
    Springer
    Anatomy and embryology 167 (1983), S. 173-189 
    ISSN: 1432-0568
    Keywords: Vasoactive intestinal polypeptide ; Neuropeptide tongue ; Immunohistochemistry ; Vertebrates
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary An immunohistochemical study was carried out in order to investigate the occurrence of vasoactive intestinal polypeptide (VIP) in intralingual nervous tissue of different species. The study revealed that VIP-immunoreactive (IR) nerves and ganglia were widely found in all species studied. The following areas of the tongue tissue contain VIP-IR nerves: (1) Within the perivascular plexus many VIP-IR nerves can be found adjoining AV-anastomoses and medium-sized arteries, whereas the veins exhibit only a moderate number. (2) Intralingual ganglia contain VIP-IR perikarya and varicosities. (3) Lingual glands are regularly innervated by VIP-IR periglandular plexus. (4) Sub-and intraepithelial nerves react to VIP immunohistochemically and occur in different locations. The results of this study indicate that VIP is an important neuropeptide of the intralingual nerves. It is suggested that VIP has various functions as a neurotransmitter and/or neuromodulator which may be summarized as follows: (1) the vascular and glandular innervation can be assumed to be of an efferent nature, and (2) some subepithelial and intraepithelial nerves are afferent fibers.
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  • 15
    Electronic Resource
    Electronic Resource
    Springer
    Anatomy and embryology 167 (1983), S. 321-333 
    ISSN: 1432-0568
    Keywords: Serotonin ; Immunohistochemistry ; Brainstem ; Motoneuron ; Monkey
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary A comparative study of serotonergic innervation on motoneurons in the brainstem of various mammals (mouse, rat, guinea pig, dog, cat and monkey) was carried out using a sensitive immunohistochemical method. Except for the extraocular muscle nuclei, the motor nuclei of the cranial nerves received rich inputs from serotonin neurons, in all species examined — rodent, carnivore and primate. The motoneurons of the monkey were innervated by varicose serotonin fibers, in a manner different from that of other species, i.e. their cell bodies and proximal dendrites were tightly encircled by a large number of serotonin-containing varicose fibers. At the ultrastructural level, a predominant population of axosomatic contacts was confirmed in the cranial motor nuclei of the monkey, particularly in the nucleus ambiguus.
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  • 16
    Electronic Resource
    Electronic Resource
    Springer
    Anatomy and embryology 167 (1983), S. 311-319 
    ISSN: 1432-0568
    Keywords: Serotonin ; Circumventricular organs ; Rat ; Immunohistochemistry
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Serotonin-immunoreactive structures in the circumventricular organs (organum vasculosum laminae terminalis, subfornical organ, subcommissural organ and area postrema) of the rat were demonstrated using a modified peroxidase-antiperoxidase immunohistochemical method. Various densities of serotonin fibers were demonstrated in all four circumventricular organs; however, serotonin-positive cells were evident in the area postrema only after nialamide treatment. Serotonergic supraepedymal fibers were observed on the surface of the organum vasculosum laminae terminalis and that of the subfornical organ, but not on the subcommissural organ and area postrema. The serotonergic plexus of the basal portion of the subcommisural organ was considered to be continuous with the supraependymal plexus.
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  • 17
    ISSN: 1432-0568
    Keywords: Serotonin ; Immunohistochemistry ; Central nervous system ; Turtle
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary The location of the somata, course of the main tracts, and fiber distribution of the serotonin neurons in the turtle brain were studied using the peroxidase-antiperoxidase (PAP) immunohistochemical method with antibodies against serotonin (5-hydroxytryptamine). The somata of the serotonin neurons were distributed in the reticular formation of the brainstem from the mesencephalon to the lower medulla level and in a resticted region of the hypothalamus, viz. the paraventricular organ (PVO). In the PVO the serotonin neurons were seen to have the appearance of cerebrospinal fluid-contacting neurons. Analysis of serial sections cut in the frontal and sagittal planes revealed a widespread distribution of the serotonin immunoreactive fibers in the turtle brain. Prominent concentrations of the serotonin immunoreactive fibers were found in the lateral portion of the striatum, the ventral portion of the septum, the nucleus corporis geniculati lateralis, the nucleus pretectalis, the nucleus isthmi parvocellularis, the optic tectum, and the lateral edge of the reticular formation of the brainstem. Ascending and descending serotonin pathways could be defined: the ascending pathway originated mainly from the nucleus profundus mesencephali caudalis, nucleus lemnisci lateralis, nucleus reticularis isthmi and, less prominently, from the nucleus raphe superior pars lateralis, and the descending pathway arose predominantly from the nucleus raphe inferior. The fibers of the ascending pathway projected widely in the prosencephalon and mesencephalon, via the medial forebrain bundle. The descending pathway ran through the ventral and lateral portion of the medulla oblongata and spinal cord.
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  • 18
    ISSN: 1432-0568
    Keywords: Retrohippocampal structures ; Immunohistochemistry ; Vasoactive intestinal polypeptide ; Somatostatin
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary The retrohippocampal region of the rat brain was analyzed by using immunohistochemistry with specific antibodies against somatostatin (SOM) and vasoactive intestinal polypeptide (VIP). Specifically immunoreactive neurons and terminal processes were labeled with either the anti-SOM or anti-VIP antiserum and they were referred to as SOM-like immunoreactive (SOM-LI) or VIP-like immunoreactive (VIP-LI) neurons and processes, respectively. The retrohippocampal region was rich in neuronal cell bodies and terminal processes showing immunoreactivity for SOM and VIP. In the entorhinal area SOM-LI neurons were located mainly in layers IV through VI and the VIP-LI neurons were found mainly in layers I through III. Thick (70–120 μm) sections treated with the immunoperoxidase method to achieve a Golgi-like staining pattern showed that cytological differences existed between SOM- and VIP-positive neurons. SOM-LI neurons were usually multipolar, fusiform, or occasionally pyramidal while VIP-LI neurons were usually bipolar, stellate, or fusiform. SOM-LI and VIP-LI axons and preterminal processes were differentially distributed within the laminae of the retrohippocampal region. VIP-LI terminals were found throughout all layers except layer I. SOM-LI terminals were found primarily in the molecular layers of all areas, layer IV of the medial and lateral entorhinal areas, and in the angular bundle. Thus, SOM-LI and VIP-LI neurons are distinguished by their morphology and their different distribution within the cortical layers and areas of the retrohippocampal region.
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  • 19
    ISSN: 1432-0568
    Keywords: Serotonin fibers ; Cremaster ; Immunohistochemistry ; DAPI ; Spinal cord ; Rat
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary The lumbar spinal cord of the rat was studied by combined retrograde fluorescent labelling with 4′,6-diamidino-2-phenylindole-2HCl (DAPI) and immunoperoxidase procedure using serotonin antiserum. A peculiar small neuronal group endowed more densely than other anterior horn neurons with serotonin-like immunoreactive fibers was recognized in the anterior column of lumbar segments L1–L2. At the same time, this small nucleus was shown to contain the motoneurons innervating the cremaster muscle by means of retrograde labelling with DAPI. It is tentatively suggested that the bulbospinal descending serotonin system is particularly intimately connected with the function of the cremaster muscle.
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  • 20
    Electronic Resource
    Electronic Resource
    Springer
    Anatomy and embryology 168 (1983), S. 227-240 
    ISSN: 1432-0568
    Keywords: Plasma proteins ; Embryo ; Development ; Immunohistochemistry ; Sheep
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary The distribution of the five plasma proteins that are quantitatively most important during development in the sheep has been studied in embryos of 15 to 21 days gestation. The three primary embryonic layers and tissues that differentiate from them were tested for the presence of α-fetoprotein (AFP), fetuin, albumin, transferrin and α1-antitrypsin using the indirect immunoperoxidase method. Fetuin was the most prominent of these proteins particularly in the developing central nervous system. Fetuin and transferrin appeared early in the differentiating mesoderm and, with albumin and AFP, were detected in tissues originating from all three layers during the course of development. α1-Antitrypsin appeared to have a limited distribution. All five plasma proteins were detected before the establishment of a circulatory system. It is suggested that their appearance in embryonic tissue is related to its stage of development and that they play an important part in early differentiation.
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  • 21
    ISSN: 1432-0568
    Keywords: Serotonin fiber ; Hypothalamus ; Immunohistochemistry ; Cat
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Distribution of serotonin nerve fibers in the hypothalamus of the cat was studied using the peroxidase antiperoxidase (PAP) immunohistochemical method. There was a heavy concentration of serotonin nerve fibers in the nucleus suprachiasmaticus, the nucleus ventromedialis and the nucleus dorsomedialis. The distribution pattern of the serotonergic fibers in the cat was principally similar to that of the rat and monkey. However, species differences were noted in the mamillary complex, the nucleus hypothalamicus anterior, the nucleus paraventricularis and the nucleus supraopticus.
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  • 22
    Electronic Resource
    Electronic Resource
    Springer
    Acta neuropathologica 60 (1983), S. 24-28 
    ISSN: 1432-0533
    Keywords: Herpes simplex ; Immunohistochemistry ; Neurological disease
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary The brains of 43 patients, some with various neurological disorders, other controls, were examined for herpes simplex virus (HSV) antigen using immunoperoxidase technique. The three patients with herpes simplex encephalitis shared a pattern of staining, consistent with that reported previously. However, of the other 40 patients, only two (one a patient with Alzheimer's disease, the other a control patient) showed areas of brain positive for HSV antigen (VA). In the patient with Alzheimer's disease VA was present within nerve and glial cells of the amygdala, within oligodendrocytes of the optic and olfactory tracts and in macrophages within the temporal cortex hippocampus and cerebellum. In the control patient VA was seen only in oligodendrocytes of optic chiasma and olfactory tract. The scarcity of these findings suggests “coincidental disease” processes within these two patients and means that any hypothesis implicating HSV as an aetiological agent in degenerative disease must still remain extremely speculative.
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  • 23
    Electronic Resource
    Electronic Resource
    Springer
    Experimental brain research 50 (1983), S. 91-99 
    ISSN: 1432-1106
    Keywords: GnRH ; Tyrosine hydroxylase ; Glutamic acid decarboxylase ; Immunohistochemistry ; Rat ; Brain
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Immunohistochemical double staining for gonadotropin releasing hormone (GnRH) and tyrosine hydroxylase (TH) or glutamic acid decarboxylase (GAD) reveals in the septo-preopticdiagonal band complex of the rat brain close spatial associations between GnRH-immunoreactive perikarya and TH and GAD immunoreactive fibers. In the organum vasculosum laminae terminalis, no close spatial relationships could be observed between TH-or GAD-positive fibers and the GnRH-containing system. In contrast, in the median eminence substantial overlap exists in the distribution of GnRH with TH and GAD containing nerve fibers. This overlap is most intense for TH throughout the lateral palisade zone, while for GAD it is more restricted to the outermost portion of the external palisade zone. The results suggest that dopamine and GABA influence GnRH secretion via axosomatic contacts in the septo-preoptic-diagonal band complex, as well as via axo-axonic interactions in the median eminence, while no such interactions seem to exist in the organum vasculosum laminae terminalis. Since dopaminergic cell bodies in the ventral hypothalamus are closely apposed by GnRH and GAD containing fibers, the existence of feedback circuits among GnRH, dopamine and GABA systems is proposed.
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  • 24
    ISSN: 1432-1106
    Keywords: Substance P (SP) ; POM ; vlAH ; Immunohistochemistry
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Distribution of substance P (SP)-positive fibers in the medial preoptic area (POM) of the rat and their origins were examined using indirect immunofluorescence. A very high density of SP-positive fibers was seen in the POM throughout its entire rostro-caudal extent. However, the distribution of these fibers was not even; the highest density was detected in the medial part of the POM, with less dense but still numerous fibers in the lateral part. On the other hand, in this area a small number of SP-positive cells could be found; a few cells were scattered in the rostral part and, in the caudal part, several cells could be seen in the ventral part of the POM. The origins of SP-positive fibers in the POM were experimentally examined. Since the destruction of the ventro-lateral part of the anterior hypothalamus (vlAH), where numerous SP-positive cells were seen, resulted in a marked decrease of SP-positive fibers in the POM on the operated side, the majority of these fibers may originate from SP-positive cells in the vlAH. The fine structure of SP-positive terminals in the POM were investigated by electron-microscopic immunohistochemical techniques. Immunoreactive terminals contained a few large granular vesicles together with numerous small vesicles, and they made synaptic contacts mainly with dendrites which were devoid of immunoreactive materials. Two different synaptic contacts could be distinguished: one asymmetrical (Gray's type I) and the other symmetrical (Gray's type II), with the latter being predominant.
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  • 25
    Electronic Resource
    Electronic Resource
    Springer
    Acta neuropathologica 60 (1983), S. 271-277 
    ISSN: 1432-0533
    Keywords: Tuberous sclerosis ; Subependymal giant-cell tumor ; Immunohistochemistry ; Electron microscopy
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Tissue from seven patients with tuberous sclerosis and subependymal giant-cell tumors was examined with special stains, immunohistochemistry, and electron microscopy. Immunoreactive glial fibrillary acidic protein (GFAP) was not found in the giant cells of four tumors, but was present in some tumor cells in the other three. Immunoreactive S-100 protein was present in tumor cells of six cases; it was also seen in more tumor cells than was GFAP. Electron microscopy was similar in all cases and showed that the tumor cells had numerous organelles — many dense bodies thought to be primary lysosomes, swollen mitochondria, Golgi complexes, rough and smooth endoplasmic reticulum, free ribosomes, and sparsely distributed intermeadiate filaments. In one case, neurosecretory granules, microvilli, and synapses were observed. In another subject, prominent, thick bundles of glial filaments were seen. These findings suggest that the tumor is made up of unique cells in addition to cells with recognizable neuronal or astrocytic features.
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  • 26
    ISSN: 1432-0533
    Keywords: Glial cells ; Mouse immunoglobulins ; Monoclonal antibodies ; Immunohistochemistry
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary All classes of non-immune mouse immunoglobulins bind non-specifically to the cytoplasm of modified astroglial cells, swollen-bodied astrocytes, when applied to paraffin or frozen sections of human brain tumors and various reactive states. The binding could be inhibited by preincubation with normal human serum, and a proportion of the cells, which reacted with mouse immunoglobulins, showed spontaneous presence of various classes of human immunoglobulins. The Fc part of the immunoglobulins was involved in the binding, since preincubation of mouse immunoglobulins with protein A effectively inhibited the binding and the F(ab)2 fragments of mouse immunoglobulins showed no affinity to modified astroglial cells. The nonspecific binding reported here effectively precludes the use of whole mouse immunoglobulins in the immunohistochemistry of human brain pathology.
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  • 27
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    Cell & tissue research 230 (1983), S. 587-603 
    ISSN: 1432-0878
    Keywords: Pituitary ; Tammar wallaby ; Marsupial ; Neonate ; Ultrastructure ; Immunohistochemistry
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Summary The pars distalis of pouch-young wallabies (Macropus eugenii) aged 1 to 50 days was studied by means of light-microscopic immunohistochemistry and electron microscopy. In the pars distalis of these pouch-young presumptive somatotrops, which constituted up to 70% of the gland, and nongranulated cells were the most numerous cell types. Small numbers (together representing less than 30% of the pars distalis) of immunoreactive mammotrops, thyrotrops, gonadotrops and corticotrops were also found. The presumptive mammotrops, gonadotrops and thyrotrops increased in number and apparent activity between 1 and 50 days postpartum. Presumptive corticotrop cells in 25 to 30 day-old animals were relatively most numerous, and apparently more active than at any other stage of pouch life; these cells decreased in apparent activity and relative number in older animals. The changes in number and activity of cell types in the pars distalis correlated well with major developmental events such as the onset of adrenal activity, the rapid growth phase in the first 100 days postpartum, and the generally low thyroid activity in pouch-young of less than 50 days of age.
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  • 28
    ISSN: 1432-0878
    Keywords: Insect brain ; Corpus cardiacum/corpus allatum ; Neuropeptides ; Immunohistochemistry ; Tobacco hornworm
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Summary In the brain of adult specimens of the tobacco hornworm moth, Manduca sexta (L), cells immunoreactive for several kinds of neuropeptides were localized by means of the PAP procedure, by use of antisera raised against mammalian hormones or hormonal peptides. In contrast, no such neurosecretory cells were found in the corpora cardiaca and corpora allata (CC/CA); in the CC/CA, however, immunoreactive nerve fibres were observed, reaching these organs from the brain. The neurosecretory cells found in the brain were immunoreactive with at least one of the following mammalian antisera, namely those raised against the insulin B-chain, somatostatin, glucagon C-terminal, glucagon N-terminal, pancreatic polypeptide (PP), secretin, vasoactive intestinal polypeptide (VIP), glucose-dependent insulinotropic peptide (GIP), gastrin C-terminus, enkephalin, α-and β-endorphin, Substance P, and calcitonin. No cells were immunoreactive with antisera specific for detecting neurons containing the insulin A-chain, nerve growth factor, epidermal growth factor, insulin connecting peptide (C-peptide), polypeptide YY (PYY), gastrin mid-portion (sequence 6–13), cholecystokinin (CCK) mid-portion (sequences 9–20 and 9–25), neurotensin C-terminus, bombesin, motilin, ACTH, or serotonin. All the neuropeptide-immunoreactive cells observed emitted nerve fibers passing through the brain to the CC and in some cases also to the CA. In CC these immunoreactive nerve fibers tended to accumulate near the aorta. It was speculated that neuropeptides are released into the circulating haemolymph and act as neurohormones.
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  • 29
    ISSN: 1432-0878
    Keywords: Thyrotropin releasing hormone ; Rana catesbeiana ; Hypothalamus ; Immunohistochemistry
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Summary The distribution of immunoreactive thyrotropin-releasing hormone (TRH) in the forebrain and hypophysis of Rana catesbeiana was studied by means of specific radioimmunoassay and immunohistochemistry based on peroxidase-antiperoxidase (PAP) techniques. A relatively high concentration of immunoassayable TRH is present in the hypothalamus. Immunoreactive TRH cell bodies are found in the anterior part of the preoptic nucleus, the dorsal infundibular nucleus, the nucleus of diagonal band of Broca, and the medial part of the amygdala. Immunoreactive nerve terminals are observed in the neurohypophysis and the external layer of the median eminence, where the terminals are in close contact with the capillary loops of the hypophyseal portal vessels. The possible role of TRH in the frog brain is discussed.
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  • 30
    ISSN: 1432-0878
    Keywords: cGMP ; Calmodulin ; Immunohistochemistry ; Estrogen ; Cell growth regulation
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Summary Cyclic guanosine 3′, 5′ monophosphate (cGMP), cGMP-dependent protein kinase, calmodulin and cyclic adenosine 3′, 5′ monophosphate (cAMP) were localized in the uterus of the immature rat by an indirect immunofluorescence technique. cGMP, cGMP-dependent protein kinase and calmodulin were detected predominantly along epithelial and myometrial plasma membranes and in the adjacent cytoplasm. In contrast, cAMP immunoreactive material was found principally in the cytoplasm of connective tissue. After administration of 17 β estradiol, similar time-dependent changes were observed in the localization of cGMP, cGMP-dependent protein kinase and calmodulin in all uterine cell types. For the three compounds, nucleolar-like distribution of the immunofluorescence appeared approximately 12 h after treatment. A more dispersed, reticular distribution of the nuclear fluorescent staining was observed 20–24 h after hormonal treatment. Estrogen did not affect the localization of cAMP. The simultaneous mobilization of cGMP, cGMP-dependent protein kinase and calmodulin towards the same nuclear loci suggests concerted roles for these three molecules in nuclear metabolic processes during the development of the uterotrophic action of estrogens.
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  • 31
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    Cell & tissue research 229 (1983), S. 411-422 
    ISSN: 1432-0878
    Keywords: Substance P ; Neuropeptides ; Immunohistochemistry ; Vascular smooth muscle
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Summary Substance P-immunoreactive nerve fibres were localized by the indirect immunohistochemical method in the adventitia and the adventitial-medial border of large peripheral arteries and veins of the rat. Arteries showed a richer substance P-containing innervation than veins. The superior mesenteric artery was densely innervated, whereas no substance P-containing fibres were found around the carotid artery. Substance P produced a vasoconstriction of the veins, but was basically without effect on arteries, although with the carotid artery a dose-dependent relaxation was observed. The absence of a correlation between the degree of innervation of the blood vessels and their responsiveness to exogenous substance P suggests that these nerves do not subserve a vasomotor function. The depletion of substance P immunoreactivity from nerves in arteries and veins by capsaicin suggests that substance P-containing vascular nerves are primarily sensory in nature.
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  • 32
    ISSN: 1432-0878
    Keywords: CRF neurons ; Hypothalamus ; Immunohistochemistry ; PAP ; Rat
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Summary A specific rabbit anti-CRF serum and the immunoperoxidase technique were used to show that CRF-containing neurons are mainly distributed in the paraventricular and supraoptic nuclei of the rat hypothalamus. In addition, immunoreactive neurons are scattered in other hypothalamic regions. These neurons are 20–30 μm in diameter. From the present and previous investigations it may be concluded that the hypothalamic magnocellular nuclei, i.e., paraventricular and supraoptic, and other hypothalamic accessory nuclei, are the producing sites not only for vasopressin and oxytocin, but also for corticotropin-releasing factor.
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  • 33
    ISSN: 1432-0878
    Keywords: CRF ; Oxytocin ; Vasopressin ; Immunohistochemistry ; Median eminence ; Rat
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Summary Conspicuous differences in the distributional pattern of nerve fibers containing corticotropin-releasing factor (CRF) or posterior lobe hormones, respectively, were shown in the median eminence of the adult male rat by means of immunoperoxidase histochemistry, with the use of anti-CRF, anti-oxytocin, and anti-vasopressin sera. In the rostral and central divisions of the median eminence, a high concentration of CRF-immunoreactive nerve fibers was found in the median portion of the external layer; these fibers terminated on the capillary loops of the hypophysial portal system. In the caudal division of the median eminence, the CRF-immunoreactive nerve fibers were located in the median to paramedian portions of the external layer. Numerous oxytocin- and vasopressin-immunoreactive nerve fibers were observed evenly distributed throughout the internal layer of the median eminence. In the external layer, a small number of the oxytocin- and vasopressin-containing nerve fibers was found around the capillary loops, particularly in the median to paramedian portions. The distributional patterns of the CRF and the posterior lobe hormones in the hypothalamo-hypophysial system and their functional interrelationship are discussed.
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  • 34
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    Cell & tissue research 230 (1983), S. 517-525 
    ISSN: 1432-0878
    Keywords: Substance P ; Olfactory mucosa ; Nerve ; Capsaicin ; Immunohistochemistry
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Summary Location and distribution of nerve fibers immunoreactive to substance P were studied in the mouse olfactory mucosa. A moderately dense plexus of fibers is present at the interface of the olfactory epithelium and the connective tissue of the lamina propria. In addition, many immunoreactive nerve fibers are noted in close association with Bowman's glands and blood vessels in the lamina propria. However, such fibers were not observed in olfactory epithelium proper nor in the fila olfactoria. Substance-P-immunoreactivity is almost totally abolished by treatment of animals with capsaicin, an agent known to deplete substance P from primary sensory neurons. It is suggested that the substance-P-immunoreactive fibers are of sensory origin, with their perikarya most likely located in the trigeminal ganglia. Functionally, they might influence local blood flow and/or the secretion of Bowman's glands.
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  • 35
    ISSN: 1432-0878
    Keywords: Serotonin-immunoreactive nerve fibers ; Inferior olivary complex ; Immunohistochemistry ; Rat, cat, monkey
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Summary By the use of a modified peroxidase-antiperoxidase immunohistochemical method, the distribution of serotonin-containing nerve fibers was studied in the inferior olivary complex of the rat, cat and monkey. The entire inferior olivary complex of all three species contained serotonin fibers, and species-related differences in the distribution of serotonin fibers were observed. In the rat, the overall density of serotonin fibers was sparser than that in the other two species; the highest concentration of varicose serotonergic fibers was noted in the lateral portion of the dorsal accessory olive. In the cat, the densest distribution of serotonin fibers occurred in the caudal portion of the medial accessory olive, the dorsomedial cell column and the lateral portion of the dorsal accessory olive, where intervaricose segments of serotonin-immunoreactive fibers were not so distinct. In the monkey, the caudal medial accessory olive, the lateral portion of the dorsal accessory olive and the dorsal as well as the lateral lamella of the principal olive showed a maximum density of serotonin fibers. Apart from the influence of afferent serotonergic projections to the cerebellum, serotonergic neurons of the brainstem are considered to affect Purkinje cells via neurons of the inferior olivary complex projecting to the cerebellum particularly in the cat and monkey.
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  • 36
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    Cell & tissue research 234 (1983), S. 237-248 
    ISSN: 1432-0878
    Keywords: Serotonin ; Vasopressin ; Immunohistochemistry ; Suprachiasmatic nucleus ; Mammals (rat, hamster, cat, Macaca fuscata)
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Summary The distribution of serotonin- and vasopressin immunoreactivities in the suprachiasmatic nucleus (SCN) of four mammalian species was studied with the use of the modified peroxidase-antiperoxidase (PAP) method and antisera to serotonin and vasopressin. In the SCN of the rat, hamster and cat, we noted a large number of serotoninimmunoreactive nerve fibers particularly in the ventral area, where these fibers containing small varicosities (less than 1μm in diameter) formed a dense plexus. In the monkey (Macaca fuscata), however, only few serotonin-containing fibers were evident throughout the SCN. Vasopressin-immunoreactive somata and fibers were distributed in large numbers in the SCN of the rat, hamster, cat and monkey, especially in the dorsal nuclear area. Regional and species-related differences of serotonin- and vasopressin distribution in the SCN were elucidated; possible functional differences between the ventral and dorsal areas of the SCN are discussed.
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  • 37
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    Cell & tissue research 232 (1983), S. 679-683 
    ISSN: 1432-0878
    Keywords: CRF-immunoreactive nerve fibers ; Circumventricular organs ; Immunohistochemistry ; Monkey, Macaca fuscata
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Summary The occurrence of CRF (corticotropin-releasing factor)-immunoreactive nerve fibers in the circumventricular organs of adult male monkeys, Macaca fuscata, was studied on serially sectioned brains, by means of the peroxidase-antiperoxidase technique in combination with a highly specific and sensitive CRF antiserum. CRF-containing nerve fibers were found in high concentrations in the infundibulum and, in addition, in small numbers in the posterior lobe, organum vasculosum laminae terminalis, subfornical organ, and area postrema; they were missing in the pineal body and the subcommissural organ. The CRF immunoreactive nerve fibers distributed in these organs were located in the proximity of the blood vessels.
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  • 38
    ISSN: 1432-0878
    Keywords: Neuropeptides ; Gut hormones ; Enteric nervous system ; Immunohistochemistry ; Elasmobranchs
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Summary The presence of peptides and 5-hydroxytryptamine (5-HT) in neurons and endocrine cells in the gastrointestinal tract of the spiny dogfish, Squalus acanthias, was investigated by means of immunohisto-chemistry, and the distribution of catecholamines by use of the Falck-Hillarp fluorescence-histochemical technique. Bombesin-like immunore-activity was present in numerous nerves in all layers and all parts of the gut, and also in endocrine cells in the mucosa throughout the stomach, rectum and intestine. VIP-like immunoreactivity occurred in an abundance of nerve fibres and in nerve cell bodies in all parts of the gut except the oesophagus, while 5-HT-like immunoreactivity was found sparsely in nerve fibres and more frequently in endocrine cells throughout the gut. Gastrin/CCK-like immunoreactivity was present in numerous nerve fibres in the rectum, but only in scattered fibres in the other parts of the gut. Endocrine cells showing gastrin/CCK-like immunoreactivity were present in the intestine only. Somatostatin-like immunoreactivity occurred in both nerve fibres and endocrine cells of the stomach and intestine, but only in nerves in the rectum. Neurotensin-like immunoreactivity was confined to endocrine cells of the intestine. Falck-Hillarp fluorescence histochemistry revealed 5-HT in endocrine cells and catecholamines in nerve fibres (and possibly also in endocrine cells) throughout the gut. Bombesin-, VIP-, gastrin/CCK- and somatostatin-like immunoreactivities and catecholamine fluorescence were present in nerve fibres of the rectal gland and, with the exception of gastrin/CCK-like immunoreactivity, also in nerve bundles in the walls of the coeliac and mesenteric arteries. The findings of the present study form an anatomical basis for the assumption that several of the neuropeptides and amines could function as neurotransmitters or neuromodulators in the gut of Squalus.
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  • 39
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    Cell & tissue research 229 (1983), S. 85-95 
    ISSN: 1432-0878
    Keywords: Amoeboid microglial cells ; Brain macrophages ; Immunohistochemistry ; Macrophage antiserum ; Rat
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Summary Immunohistochemical studies with the use of the peroxidase-antiperoxidase (PAP) method revealed that “amoeboid microglial cells”, in the brains of neonatal rats and “brain macrophages” in lesioned brains of adult rats react positively to an antiserum raised against macrophages. In brains of neonatal rats, “amoeboid microglial cells” stained by means of the PAP-method were observed in the corpus callosum, internal capsule, dorso-lateral region of the thalamus, subventricular zone of the lateral ventricle, and the subependymal layer of the ventricular system. These cellular elements were not detected in brains of rats aged 21 days or older. Resting microglial cells displaying a typical ramified structure were not specifically stained. Cells reacting positively to the macrophage antiserum appeared (i) in the cerebral cortex of adult rats following placement of a stab wound, or (ii) in the hippocampal formation after kainic acid-induced lesions; in the damaged areas immunoreactive cells exhibited the typical features of “brain macrophages”. “Brain macrophages” and “amoeboid microglial cells” are considered to belong to the class of exudate macrophages derived from blood monocytes. Thus, elements of hematogenous origin do exist in the intact brain parenchyma of neonatal rats and in lesioned brains of adult rats. The relationship between brain macrophages and resting microglial cells is discussed.
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  • 40
    ISSN: 1432-0878
    Keywords: Serotonin fibers ; Spinal cord ; Immunohistochemistry ; Monkey (Macaca fuscata)
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Summary A modified procedure of PAP-immunohistochemistry with the use of a rabbit antiserum against serotonin was applied to investigate the pattern of serotonin-containing nerve fibers in the spinal cord of the monkey, Macaca fuscata. The majority of descending serotonin fibers in the white matter is located immediately below the pia mater in the ventrolateral funiculi. Lamina I and the outer zone of lamina II are supplied with numerous serotonin fibers. In the intermediate gray, two prominent bundles composed of longitudinal fibers, i.e., lateral and medial longitudinal serotonin bundles, were recognized at the lateral column and in the vicinity of the central canal, respectively. The motoneurons of the anterior horn are encompassed by fine networks of serotonin fibers and terminals. The results obtained from studies with the monkey spinal cord closely resemble those characteristic of the dog spinal cord as presented in a previous paper, except for portions of the lumbar level. In segments L3–L4, intercalated cell groups between the medial and lateral motor nuclei receive particularly rich inputs of serotonin fibers in the same manner as the neurons of the nucleus intermediolateralis. This peculiar finding may suggest the presence of a specialized nucleus in the anterior column of the simian and also human spinal cord.
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  • 41
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    Cell & tissue research 229 (1983), S. 155-174 
    ISSN: 1432-0878
    Keywords: Pituitary ; Tammar wallaby ; Marsupialia ; Ultrastructure ; Immunohistochemistry ; Cell types
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Summary An immunohistochemical, light- and electron-microscopial study was made of the pars distalis in adult tammar wallabies (Macropus eugenii). The pars distalis of this marsupial mammal was divided into three regions, based on the distribution of cell types within the gland. Somatotropic, mammotropic, luteotropic, folliculotropic, corticotropic and thyrotropic cells were identified on the basis of their immunohistochemistry, cytology and ultrastructure. Non-granulated (folliculo-stellate) cells, identified in electron micrographs, were found throughout the pars distalis. Somatotropic cells were predominant in the posterior pars distalis in all animals examined. In the single male specimen and in the non-lactating females examined, small numbers of apparently inactive mammotropic cells were scattered throughout the pars distalis; the same cell type was apparently active and present in considerable numbers in lactating females. Only one morphological type of gonadotropic cell was evident; these cells were scattered throughout the pars distalis, but in largest numbers in the median region. Small numbers of thyrotropic cells were found, most commonly in the anterior pars distalis. Corticotrops were also observed in moderate numbers, predominantly in the anterior regions of the pars distalis.
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  • 42
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    Cell & tissue research 228 (1983), S. 297-311 
    ISSN: 1432-0878
    Keywords: Serotonin ; Supraependymal axons ; Circumventricular organs ; Forebrain ; Immunohistochemistry
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Summary The distribution of supraependymal nerve fibers (SEF) containing serotonin (5-HT) was investigated immunohistochemically in the forebrain of the guinea pig. The highest densities of immunoreactive axons were found in the pars centralis and the inferior horn of the lateral ventricle and also in the superior part of the third ventricle. Because of the special development of the choroid plexus in these ventricular regions, it is suggested that 5-HT SEF might be involved in the regulation of the composition of the cerebrospinal fluid. The ependyma lining the circumventricular organs located in the forebrain, was not observed to receive a significant 5-HT-SEF innervation. In the pituitary gland, a loose but constant network of 5-HT axons, resembling those which course in the anterobasal hypothalamus, arcuate nucleus and internal layer of the median eminence, was observed in the neural lobe. In the epiphysis, immunoreactive 5-HT was detected in all pinealocytes (the entire cell was filled with reaction product) and in fibers running between them.
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  • 43
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    Cell & tissue research 234 (1983), S. 519-531 
    ISSN: 1432-0878
    Keywords: Pineal organ ; Serotonin ; Immunohistochemistry ; Fluorescence histochemistry ; Sympathectomy ; Dog
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Summary Monoamine (noradrenaline and serotonin)-containing nerve fibers distributed in the pineal organ of the dog were studied by means of histochemistry (formaldehyde-induced fluorescence) and immunohistochemistry (peroxidase-antiperoxidase-PAP method) with the use of a serotonin antiserum. With the fluorescence-histochemical technique a dense network of blue-green fluorescent fibers was demonstrated in the pineal organ. Most of these fibers formed a perivascular plexus and their branches penetrated into the intercellular spaces of the parenchymal cells. Since these fibers completely disappeared ten days after bilateral removal of the superior cervical ganglia, it was confirmed that they are noradrenergic post-ganglionic sympathetic nerve fibers. A few yellow-fluorescent fibers were detected in the proximal part of the organ after ganglionectomy. By the use of the PAP method, intensively immunoreactive parenchymal cells and nerve fibers were demonstrated. The distribution pattern of these fibers was similar to that of the fluorescent sympathetic fibers. After almost all immunopositive fibers had been abolished by sympathectomy, some serotonin-containing fibers remained. The latter could be traced back to a system of serotonin fibers in the epithalamic region. These findings suggest that 1) the sympathetic noradrenergic fibers in the pineal organ of the dog take up serotonin which is released from the pinealocytes, and 2) this organ receives a dual monoamine innervation via peripheral noradrenergic and central serotonergic nerve fibers.
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  • 44
    ISSN: 1432-0878
    Keywords: Somatostatin ; Luliberin (LRF) ; Postnatal development (rat) ; Immunohistochemistry
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Summary By means of light-microscopic immunohistochemistry the perikarya of the luliberin-(LRF-) and somatostatin systems of neonate rats were found to be in differing stages of development. At a time point when the LRF-producing neurons had obviously attained their final shape and size, the somatostatin-immunoreactive perikarya were still in a postnatal phase of maturation. Whereas the number of the latter perikarya increases with advancing age, the number of LRF-immunoreactive perikarya decreases significantly from postnatal day 7 onward. Both peptide-hormone systems do not project concomitantly and to the same extent to their principal neurohemal regions in the organum vasculosum laminae terminalis (OVLT) and the median eminence (ME). In all presently studied stages of development, despite considerable individual variations in one age group, among the components of the LRFsystem the OVLT displays a more intense immunoreactivity than the ME. The somatostatin system, however, projects to the OVLT with a conspicuous temporal delay compared to the ME, and, furthermore, in the OVLT the pattern of immunoreactivity characteristic of adult rats is not yet attained at postnatal day 21. Evidence for differences in the immunoreactivity between male and female animals was restricted to the LRF-system. Finally, the results obtained on the stria terminalis speak in favour of the fact that the long-range extrahypothalamic projections of the somatostatin system also undergo postnatal maturation. In the stria terminalis, somatostatin-immunoreactive fibers can be demonstrated initially on postnatal day 7. They attain their full immunoreactivity on postnatal day 21. Furthermore, in the bed nucleus of the stria terminalis an intermittent cytoplasmic immunoreactivity is observed, which is limited to the animals of postnatal day 7 and disappears completely during the further course of development.
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  • 45
    ISSN: 1432-0878
    Keywords: Immunohistochemistry ; Gastrointestinal endocrine cells ; Brain-gut peptides ; Small intestine ; Platypus
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Summary The relative frequencies of endocrine cells and peptidergic nerve elements in the proximal small intestine of the adult platypus were studied by immunohistochemistry. Six kinds of endocrine cells — serotonin (5-HT)-, somatostatin-, gastrin-, motilin-, cholecystokinin (CCK) and bovine pancreatic polypeptide (BPP)-immunoreactive cells — were identified in this study. These endocrine cells were found most frequently in the intestinal glands, in moderate numbers in the tubular ducts and were infrequent in the surface folds. 5-HT-immunoreactive cells were most numerous, somatostatin-, gastrin-, motilin and BPP-immunoreactive cells were moderately numerous, whereas CCK-immunoreactive cells were rare. Five kinds of neuropeptides: substance P, vasoactive intestinal polypeptide (VIP), gastrin releasing peptide (GRP), somatostatin and leuenkephalin, were detected in the intramural nerve elements. Substance P-, VIP and GRP-immunoreactive nerve fibers were found most frequently in the lamina propria mucosae of the surface folds. The relationships between the possible functions of the peptides and amine detected in this study as well as the characteristic structure of the digestive tract of the adult platypus are discussed.
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  • 46
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    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 23 (1983) 
    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
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  • 47
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    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 23 (1983), S. 47-63 
    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 time evolution of harmonic oscillator coherent states (minimum uncertainty wave packet) | Ψμ located on regular and random von Neumann lattice points in phase space is analyzed for nonlinearly coupled anharmonic vibrational systems. The Henon-Heiles system is studied as an example. A quasiprobability measure \documentclass{article}\pagestyle{empty}\begin{document}$ \bar P_{\mu \mu '} $\end{document} is introduced to investigate the relative probabilities for the transition between phase space cells within a narrow energy range. The probability \documentclass{article}\pagestyle{empty}\begin{document}$ \bar P_{\mu \mu '} $\end{document}, as well as the information entropy Sμ, is studied as a function of energy. A smooth transition from regular to chaotic motion is found indicated by a change of the fluctuations of these quantities as a function of energy.
    Additional Material: 10 Ill.
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  • 48
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    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 23 (1983), S. 85-89 
    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 idempotent density matrix in which the orbitals are expanded in Bloch sums is used in the density matrix equation for ρ1(1,1′) to obtain an equation appropriate for a crystal. The general equation is presented as well as its simplification for the single-cell approximation and the nearest-neighbor approximation.
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  • 49
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    International Journal of Quantum Chemistry 23 (1983), S. 91-98 
    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 self-consistent field (SCF) equations for many-electron systems, suitable within the complex-coordinate method, are derived. The formulation is based on a general bivariational theorem for non-Hermitian operators, with an emphasis on the analytic structure invoked by the complex dilation of the total Hamiltonian. The dilation structure of the resulting SCF equations is stressed and the concomitant analytical properties are discussed. The solutions are classified with respect to these properties, and interpreted in terms of a general form of the symmetry dilemma. The role of the dilated SCF equations for resonance calculations is discussed.
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  • 50
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    International Journal of Quantum Chemistry 23 (1983), S. 185-194 
    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 chemical potential μ, as it appears in density functional theory, is examined extensively for harmonically interacting spin-½ fermions in three dimensions. For this system the energy and chemical potential are discontinuous functions of the particle number if the most straightforward equation is used to define the energy for a noninteger particle number.
    Additional Material: 4 Ill.
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  • 51
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    International Journal of Quantum Chemistry 23 (1983), S. 127-133 
    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 nature of the correlation function G(1,2) appearing in the definition of the reduced first order density operator γ′(1,2) = ρ(1)1/2ρ(2)1/2G(1,2) is analyzed. It is shown that when G(1,2) is expanded in terms of plane waves in the context of a single-determinant approximation to the wave function, the correction to the Weizsacker term in the kinetic energy density expression is the Thomas-Fermi term.
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  • 52
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    International Journal of Quantum Chemistry 23 (1983), S. 99-113 
    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: Hilbert space may be regarded as a convenient standard approximation by interpolation and extrapolation to a unitary space, in general decomposable into a sum of semisimple spaces. In the limit we expect a particle theory expanded in powers of h according to the number of interacting particles. In the classical limit h tending to zero, phase space, with equations of motion reducible to Hamiltonian form, replaces Hilbert space. The modification of states by observing them is taken care of by considering probability distributions of petty ensembles. If the equations for any single observer can be made autonomous by replacing empirical time by universal time with an arrow we have a causal system. We then obtain the relation between probability and negentropy required for the second law of thermodynamics. An approximate Newtonian theory provides proximate particles with internal and external variables and admits the Poincaré group. For the internal variables we have approximately the Breit interaction. For the external variables we have equivalence for observers of the homogeneous Lorentz group of relativity. We introduce grand ensembles of ultimate particles, and nebulae as proximate particles in the large. We assume the Einstein principle of equivalence for the ten parameter set of observers suggested by relativity and suppose the second law of thermodynamics holds for each observer. The Einstein law of gravitation follows in classical theory to the order of the reciprocal of the large constant, in general with positive natural curvature as well as that corresponding to mass. Replacing particle interactions by fields we include them in classical theory.
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  • 53
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    International Journal of Quantum Chemistry 23 (1983), S. 147-167 
    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: Different methods for the calculation of the electron correlation contribution to atomic and molecular properties are analyzed and evaluated. The methods based on the self-consistent solution of the external perturbation problem are shown to offer several formal and computational advantages. The analysis of the correlation perturbation series for properties of many-electron systems indicates the importance of the appropriate treatment of unlinked diagrammatic contributions. In particular, the standard limited configuration interaction scheme based on single and double substitutions in the reference function may significantly suffer from the erratic treatment of unlinked clusters and needs to be corrected appropriately. The basis set choice for the calculation of highly accurate values of properties is also discussed. In order to circumvent the dimensionality problem the use of basis sets with explicit dependence on the external perturbation strength is recommended and methods for their choice and optimization are presented. A particular attention is paid to the many-body perturbation theory involving singly and doubly substituted intermediate states and based on the coupled Hartree-Fock solution for the one-electron perturbation problem. Different computational aspects of this method are discussed and compared with other techniques currently in use.
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  • 54
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    International Journal of Quantum Chemistry 23 (1983), S. 437-446 
    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 electronic structure calculations are reported for five electronic states of the methylene amidogen radical. Structure parameters for the ground electronic state are predicted by RHF and D-MBPT (4) calculations. Vertical excitation energies were determined using four different theoretical chemical models: complete active space (CAS) MCSCF, CAS/MCSCF plus singles and doubles Cl, fourth-order many-body perturbation theory SDQ-MBPT(4), and coupled-cluster theory.
    Additional Material: 1 Ill.
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  • 55
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    International Journal of Quantum Chemistry 23 (1983), S. 473-476 
    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: For a double well potential, the Smoluchowski equation including a multiplicative noise is solved by a method that depends on a continued fraction expansion. The relation between the rate of escape over the barrier and a noise parameter is discussed. The method of solution used, being applicable to both short and long time scales, may be useful for the study of certain types of incubation times observed in chemical reactions.
    Additional Material: 2 Ill.
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  • 56
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Correlation corrections to coupled Hartree-Fock (CHF) static dipole polarizabilities and dipole moment of the HF molecule are calculated using third-order Rayleigh-Schrödinger perturbation theory with Møller-Plesset partitioning (RSMP) in a finite-field procedure. Computations are also made for the dipole moment and polarizability derivatives at the equilibrium internuclear separation. Three different basis sets using contracted Gaussian orbitals augmented by field-induced diffuse polarization functions have been employed to investigate the nature of variation of the properties under study, and the importance of field-induced diffuse polarization functions is discussed. [2/1] Padé approximants are used to accelerate the convergence of the properties. The correlated dipole moment and polarizability values are in excellent agreement with the existing theoretical and experimental values. The dipole moment derivative is in perfect agreement with the existing correlated value. However, the polarizability derivatives at SCF and correlated levels differ appreciably from the existing SCF values and represent as improvement.
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  • 57
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    International Journal of Quantum Chemistry 23 (1983), S. 491-495 
    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 energies of proton with ethylene and substituted ethylenes in a positive bridged ion have been calculated by ab initio MO method with STO-3G basis set, and the energies were further decomposed according to decomposition scheme proposed by Kitaura and Morokuma [Int. J. Quantum Chem. 10, 325 (1976)].
    Additional Material: 5 Ill.
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  • 58
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    International Journal of Quantum Chemistry 23 (1983), S. 517-533 
    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: Consequences of the twisting motion around the C=C bond of butadiene and around C=C, C=N, and C—C bonds of the small unprotonated Schiff base (allylideneimine) on low-lying singlet and triplet states have been investigated employing large scale CI treatments. Characterization of the important features of the electronic wave functions in terms of VB-like ionic and covalent contributions in different twist intervals has been carried out. Importance of the zwitterionic singlet states with large charge separation in two different parts of molecule attached to the relaxed bond versus low-lying covalent excited state has been discussed. Photochemical implications of different minima on the energy hypersurfaces of the excited states with different features of electronic wave functions have been proposed.
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  • 59
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    International Journal of Quantum Chemistry 23 (1983), S. 567-575 
    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: Different methods proposed for taking into account the momentum transfer in electron capture collisions are reviewed. Exact one-electron two-Coulomb-center molecular wave functions are considered for studying fully stripped ions-hydrogen atom collisions. The semiclassical impact parameter treatment is used, since it is well adapted to the keV/amu energy range investigated.
    Additional Material: 4 Ill.
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  • 60
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    International Journal of Quantum Chemistry 23 (1983), S. 613-623 
    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: “Full CI” energy extrapolation techniques for use with MRDCI (or MCSCF-CI) wave function calculations are illustrated for (H2)2 which is “pathological” [C. F. Jackels and I. Shavitt, Theor. Chim Acta 58, 81 (1981)]. Our analysis suggests that this extrapolation should be fundamentally more reliable than cluster correction formula results, through the application of a double internal consistency scaling of systematic error estimates, despite explicit treatment of only a small fraction of the configuration list of a full CI. The results of extrapolation suggest that the van der Waals interaction for H2-H2 at R = 6.5a0 in the planar T configuration is less than 200 μH greater than our semiempirical estimate for this interaction strength. Although the role played by the limited basis (80 functions) is not assessed by the present calculations, it appears possible that absolute errors from extrapolation from 16255 SAF results to estimate the full CI value (912464 SAF's) are as small as 0.5 kJ/mol.
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  • 61
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    International Journal of Quantum Chemistry 23 (1983), S. 653-662 
    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 shifts in ionization energies which occur when a molecule is incorporated as an asymmetric dimer or in an intermolecular complex are analyzed theoretically. MO—SCF calculations with 4-31G basis sets were performed on closed- and open-shell states of (HF)2, H2O·HF, and their valence-hole ions, as well as on the heterodimers incorporating the higher homologues CH3F, CH3OH, and (CH3)2O. The analysis concerns the influence of electrostatic, polarization, and charge transfer effects associated with complexation on the initial molecular state of each monomer system, as well as monomer-dimer differences in the electronic relaxation mechanism considered as a final state effect in the ionization process. The calculated ionization energy shifts which agree well with the experimental data available for (CH3)2O·HF, show that the shifts are dominated by electrostatic effects, but some effects arising from differences in molecular size and electric polarizability of the monomers can be discerned.
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  • 62
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    International Journal of Quantum Chemistry 23 (1983), S. 739-751 
    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: Proton transfers in a number of systems are investigated using ab initio molecular orbital methods. Calculations are carried out with several different basis sets ranging in size from 4-31G to 6-311G**. Electron correlation is included using Møller-Plesset (MP) perturbation theory to second and third orders. Enlargements of the basis set invariably lead to higher energy barriers to proton transfer, while substantial reductions result from inclusion of correlation effects. Application to (HOHOH)- of third-order MP theory with a triple-valence basis set augmented by polarization functions on oxygens and the central proton, denoted MP3/6-311G*(*), leads to excellent agreement with the results of Roos et al. whose calculations involved an extensive CI treatment with a large basis set. For equivalent hydrogen bond lengths, the transfer barrier in the cation (H2OHOH2)+ is nearly identical to that for the (HOHOH)- anion while the barrier in (H3NHNH3)+ is somewhat smaller. The reduction of the SCF barrier height resulting from inclusion of correlation is greater for (O2H3)- than for the above cations. The lowest energy structure of (O2H5)+ contains a symmetric hydrogen bond in which the proton is located midway between the two oxygens whereas asymmetric H bonds are found in the equilibrium geometries of (N2H7)+ and (S2H5)+. The difference in energy between the symmetric and asymmetric configurations of (O2H3)- is extremely small.
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  • 63
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    International Journal of Quantum Chemistry 23 (1983), S. 779-787 
    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 work, the simplest basis function on hyperspherical coordinates with an optimization parameter is used to construct the characteristic function for a system of electrically charged particles. The first three coefficients of the serial expansion of the characteristic function in powers of eigenvalue parameter are evaluated in terms of well-known functions. The construction of a Padé table for this expansion with the aid of these coefficients, a theoretical discussion, the optimization of the exponential parameter, evaluation of ground state energies for certain systems, and finally comparison of accuracy increments due to optimization for several systems complete the work.
    Additional Material: 1 Tab.
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  • 64
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The coupled-cluster single and double excitation model (CCSD) is applied to an energy path for the insertion of Be into H2 and compared to the full configuration interaction (FCI) and full valence-multiconfiguration self-consistent field (FV-MCSCF) results. This model problem is a severe test of a single-reference-function correlated method since two configurations are heavily weighted in the FCI description. CCSD is demonstrated to describe the FCI results using a single reference function which, however, changes orbital characteristics along the sampling path. In this case CCSD gives excellent agreement with the FCI results.
    Additional Material: 3 Ill.
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  • 65
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    International Journal of Quantum Chemistry 23 (1983), S. 875-886 
    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 valence-shell vertical ionization potentials of Cl2 were calculated by perturbation corrections to the Koopmans theorem using a traditional effective core potential based on a Phillips-Kleinman derivation and an improved effective core potential obtained by Christiansen, Lee, and Pitzer. Comparison of the results with an all-electron calculation demonstrated the reliability of the Christiansen-Lee-Pitzer effective core potential, which was then used to compute the vertical ionization potentials of ClN3 and ClNCO. The results shed new light in the interpretation of the photoelectron spectra of these molecules.
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  • 66
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    International Journal of Quantum Chemistry 23 (1983), S. 855-863 
    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: Theoretical models for reductive elimination from transition metal containing molecules have been studied using large scale contracted CI calculations. Four different models were treated, namely, NiH2, PdH2, Ni(CH3)2, and Pd(H2O)2H2, in order to study the effects of adding ligands, exchanging hydrogens with methyl groups, and comparing nickel and palladium. The most interesting result already appeared for the simplest system NiH2. A closed-shell-type 1A1 state with a small bond angle of only 57° is bound compared to Ni and H2 with only a very small barrier for formation. The bond distance is short, shorter than in NiH, and the d orbitals are strongly involved in the binding. The hydrogen atoms bind both to nickel and to each other. With methyl groups rather than hydrogens, this double sided bonding situation is destroyed and Ni(CH3)2 has a negative binding energy with the carbon bonds pointing towards nickel. For PdH2 only a weakly bound complex between an essentially unchanged H2 and Pd was found. The bond distance is very long. Adding H2O ligands to Pd shortens the bond distance and significantly opens up the bond angle. The methods used in the investigation and the chemical implications of the results are discussed.
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  • 67
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    International Journal of Quantum Chemistry 23 (1983), S. 945-952 
    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 title complex is considered a model for the interaction of catecholamine-type ligands with anionogenic sites of receptors. It is usually assumed that the ligands interact in the protonated form, but there is no direct evidence of this. Model computations of proton transfer processes should contribute to the elucidation of this important problem. As a first step in this direction we have made computations in the STO-4G base of the interaction energies, molecular electrostatic potentials, the proton potential curves, and the Mulliken population for three different arrangements of the acid and base molecules. Proton potential functions have also been computed for the complexes with two water molecules attached to the acid. The deeper potential well is nearer to the carboxylic oxygen in all cases examined.
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  • 68
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    International Journal of Quantum Chemistry 23 (1983), S. 959-971 
    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 linear, quadratic, and cubic response of a multiconfigurational Hartree-Fock state to a time independent one-electron perturbation has been derived. A comparison between the exact response functions as obtained from Rayleigh-Schrödinger perturbation theory and the multiconfigurational Hartree-Fock response functions allows a identification of matrix elements of the perturbation operator between the ground and excited states and between excited states. We discuss some ambiguities which result from such an identification.
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  • 69
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Hartree-Bogoliubov-Valatin (HBV) theory may be implemented with Lipkin Hamiltonians to obtain self-consistent BCS wave functions which describe bond formation and dissociation. These wave functions are in turn vacuua for Nambu's representation of Feynman-Dyson-Goldstone diagrammatic perturbation theory, and hence provide suitable references for the many-body treatment of correlation. Exact SCF solutions of the HBV equations are equivalent to special even-replacement MC-SCF solutions. The latter are similar to generalized valence bond theory, and require one Fock operator for each one-particle shell. The commutative coupling case of HBV theory is realized when the number-conserving renormalized one-body and number-nonconserving pairing operators commute. In this case, a set of orbital equations which involves a single Fock operator may be solved. Since this could prove to be a significant simplification for large systems, the commutative coupling and exact solutions are compared here for the fragmentation of H2 and F2. Results suggest that commutative coupling orbitals will be useful for the aforementioned many-body theory.
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  • 70
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    International Journal of Quantum Chemistry 23 (1983), S. 1017-1024 
    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: Simple Gaussian nonlocal pseudopotentials are determined for K shells. Extrapolation formulas are derived for the parameters as functions of the reduced atomic number. Small hydrids are used for the basis function analysis. Comparison is made with the set of molecules in the book by Snyder and Basch, and detailed results are presented for the molecules BH3, CH4, NH3, H2O, HF, N2, CO, BF, CH3F, C2H2, HCN, CHONH2, and CHOOH. Results on energy levels, total energy, total valence energy and dipolmoment and in a few cases some geometry predictions are made.
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    International Journal of Quantum Chemistry 23 (1983), S. 1011-1016 
    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 cumulative Bk approximation is examined as a method to select configurations for CI calculations of transition energies where all the matrix elements are computed (full CI). The results obtained by this approach indicate that the transition energies are comparable to the ones obtained at the full CI level. Even for truncation errors of 1 mhartree, the transition energies differ from the full CI ones by less than 0.1 eV.
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  • 72
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    International Journal of Quantum Chemistry 23 (1983), S. 1135-1153 
    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: Three different algorithms for the calculation of many center electron-repulsion integrals are discussed, all of which are considered to be economic in terms of the number of arithmetic operations. The common features of the algorithms are as follows: Cartesian Gaussian functions are used, integrals are calculated by blocks (a block being defined as the set of integrals obtainable from four given exponents on four given centers), and functions may be adopted to R(3). Adaption to molecular point group symmetry is not considered. Tables are given showing the minimum number of operations for a selection of block types allowing one to identify the theoretically most economic, and the corresponding salient features. Comments concerning the computer implementations are also given both on sealar and vector processors. In particular, the Cyber 205 is considered, a vector processor on which we have implemented what we believe to be the most efficient algorithm.
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  • 73
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    International Journal of Quantum Chemistry 23 (1983), S. 1231-1238 
    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 interaction between water and a Pt(111) surface as evaluated for different Ptx(H2O)y clusters is discussed. Hartree-Fock-Slater (HFS) one-electron ground state energies, ionization potentials, partial densities of states, and Mulliken occupation numbers are related to bonding shifts, as well as initial and final state screening for different orientations of the molecule. The formation of Pt—H2O bonds are sensitive to the orientation since surface oriented H atoms bridge the spatial separation between O 2p and Pt 5d orbitals and thus increase the intermixing of metal and adsorbate orbitals. The dipole moment and the net charge of the H2O molecule is also discussed. Finally, approximations of the metal-H2O potential for use in statistical models of the liquid-metal interface are suggested.
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  • 74
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    International Journal of Quantum Chemistry 23 (1983) 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 75
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    International Journal of Quantum Chemistry 23 (1983), S. 1179-1189 
    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 Möller-Plesset perturbation technique and configuration interaction methods are applied to linear chains of hydrogens in order to analyze the role of electron correlation on equilibrium geometries and binding energies of these systems.
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  • 76
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    International Journal of Quantum Chemistry 23 (1983), S. 1283-1293 
    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: Experimental base stacking and hydrogen bonding enthalpies, as determined from double stranded DNA melting studies, are compared with theoretical calculations of interactions between the respective DNA interconstituent components. Comparisons are made in relation to the differences in magnitudes, sequence dependent spreads, and trends. It is shown that the use of an effective dielectric constant reconciles the differences between the experimental and theoretical values. Suggestions are made for calibration of potential functions suitable for nucleic acid conformational analysis.
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    International Journal of Quantum Chemistry 23 (1983), S. 1317-1353 
    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 overview is given here of band structure calculations on the fourth and fifth group transition metal monocarbides, mononitrides, and monoxides, published since the review article by Calais [J.-L. Calais, Adv. Phys. 26, 847 (1977)]. Furthermore, the relations of three categories of experimental properties, which allow insight into the electronic structure of the above mentioned compounds, and the results of band structure calculations are discussed. Theoretical predictions are compared with experimental findings. The considered experimental properties are valence band photoemission spectra, valence band x-ray emission spectra, and optical properties.
    Additional Material: 18 Ill.
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  • 78
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    International Journal of Quantum Chemistry 23 (1983), S. 1433-1439 
    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: Conformational energy calculations at the PCILO level of approximation were performed on β(1 → 3) linked disaccharide consisting of N-acetylgalactosamine and galactose of the Forssman antigen to examine the side group conformations and their influence on the mutual orientations of the two pyranosyl rings. Two low energy regions for the glycosidic bond conformation have been located in the grid search using classical potential functions. The PCILO energy minimizations were then carried out in each of these regions. The preferred orientations of the nonreducing pyranosyl ring relative to the reducing ring were found to be in agreement with the available x-ray results. Moreover, the orientations of groups attached to the anomeric carbons were in good accordance with the requirements of the exo-anomeric effect.
    Additional Material: 4 Ill.
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  • 79
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    International Journal of Quantum Chemistry 23 (1983), S. 1385-1405 
    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: Low inoculum potency data in vitro for 16 clinical β-lactam antibiotics have been analyzed, and a physical model for interpreting the results of a number of bacterial strains has been derived. An analytic criterion for performing a unitary transformation on the potency data is developed following the identification of a physical vector present within the data which is attributable to an activation energy required for the transport of the β-lactam into a biological membrane. This vector has inverse slope relations in Gram positive and Gram negative bacteria and provides the basis for the analytic criterion for the unitary transformation. Compounds with similar potency spectra which differ only in the absolute magnitude of their effect will possess similar transport properties. It is shown that a slow rate of membrane entry for the β-lactam has overriding consequences on differences in fast rates of binding to the target enzymes and to β-lactamases, and a second primary vector is established directly from the biological data related to the ease of β-lactam ring opening. This vector offers precise evidence for testing the solvational and theoretical requirements for predicting the biological stability of novel β-lactam ring compounds.
    Additional Material: 14 Ill.
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  • 80
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    International Journal of Quantum Chemistry 23 (1983), S. 1469-1478 
    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: Methods for evaluating the function Fm(t) occurring in molecular integrals over Gaussian-type orbitals are reviewed and extended. Formulas based on Bessel function and continued-fraction expansions are analyzed. The recommended evaluation procedures, embodied in a portable computer program, involve Padé approximations for various argument intervals and use recursion in m. The program is economical in storage requirements and faster than those in current use.
    Additional Material: 2 Tab.
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  • 81
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    International Journal of Quantum Chemistry 23 (1983), S. 1463-1468 
    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 continuous-time random-walk theory has been developed for Anderson localization. On a continuous time scale random walks are performed along extended (i.e., propagating) and localized (i.e., trap) states. Complete information of disorder is contained in a distribution function called “hopping time distribution function” ψnm(t), which gives the probability per unit time for transition from state m to state n in time t. The “stay-put” probability P(t = ∞), which is the probability to rediscover an excitation at a site “0” at time t = ∞ if it was there at t = 0, is obtained in terms of ψnm(t). Appropriate forms for ψnm(t) are constructed which are in conformity with the photoconductivity experiments on dispersive transport, and P(∞) are calculated. The results indicate that the entire spectrum consists of three regimes, namely, those of (i) “diffusion,” (ii) “weak diffusion,” and (iii) “no diffusion,” which, respectively, designate the extension, the power-law localization, and the exponential localization of states. The results also shed light on the question of “continuous or discontinuous (?)” transition across the mobility edge.
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  • 82
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    International Journal of Quantum Chemistry 23 (1983), S. 1505-1516 
    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: Some basic concepts of the Prigogine quantum statistical theory of irreversible processes are discussed in connection with a previous paper by Chatzidimitriou-Dreismann and Lippert. The removal of the “dual role” that the Hamiltonian plays within conventional quantum theory corresponds to the introduction of a star-unitary operator T called “intrinsic time.” The formalism of the previous paper is extended to systems that interact with external fields. A formal specification of T, furthermore, follows from the Lt invariance of the basic equations of motion and its connection with the intrinsic time. As an application to fluorescence spectroscopy, a photon counting experiment is presented. It allows us to detect certain predicted “dynamical” fluctuations in emission spectra. Some current experimental results are reported concerning the resolution of the broad fluorescence band of fluoranthene (dissolved in ethanol) through detection of the underlying finer vibrational structure.
    Additional Material: 1 Ill.
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  • 83
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    International Journal of Quantum Chemistry 23 (1983), S. 1563-1570 
    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 present quantum-chemical studies of the interaction of gases with solid surfaces indicate frequently the existence of several different structures of the model cluster complex with the adsorbed system. The usual approach to this adsorption-complex isomerism consists of selection of the potential energy-lowest member of the set of isomers. A weighting treatment is presented within which all the isomeric structures (or the part of them that is active in the respective experimental technique) can contribute to the values of observables. The treatment suggested requires information amount which corresponds to the usual capabilities of today's numerical quantum chemistry, i.e., concept of localized adsorption is employed. In this way correct theoretical equivalents of experimental data can be obtained. Two types of the isomerism are considered, viz., site-caused isomerism and adsorbate-caused isomerism. It is shown that the treatment in the latter case can, under acceptable assumptions, be reduced to the recently described technique for the site-caused isomerism. An illustrative example is presented based on the literature data about the water-silica interaction. The results are important for correct comparison of theoretical and observed data in the field of heterogeneous catalysis and sorption.
    Additional Material: 2 Ill.
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  • 84
    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 Hel photoelectron (PE) spectra of desmethyldiazepam, diazepam, oxazepam, temazepam, 3-(S)-methyldesmethyldiazepam, 3-(S)-methyldiazepam, 5-methyl-2H-1,4-benzodiazepin-2-one, and benzophenonmethylimine have been measured and analyzed. Their low-energy regions (up to 12.0 eV) have been completely assigned by the composite molecule method using the PE spectra of diphenylmethane, benzophenonmethylimine, acetamide, chlorobenzene, and acetophenonmethylimine to compare the electronic structure of equivalent parts.
    Additional Material: 9 Ill.
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  • 85
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    International Journal of Quantum Chemistry 23 (1983), S. 1687-1688 
    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
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  • 86
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    International Journal of Quantum Chemistry 23 (1983) 
    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
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  • 87
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    International Journal of Quantum Chemistry 23 (1983), S. 1723-1738 
    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 performed coordinate rotated configuration interaction calculations on well-studied Feshbach resonances of H- and He- and on 2P shape resonances of Be- and Mg-. The focus of our efforts was the dependence of computed resonance energies on both the quality of the atomicorbital basis and the level of treatment of electron correlation. Our results indicate that great care must be taken to guarantee that a basis is adequate; commonly used quantum-chemistry bases are probably far from satisfactory. Our findings also indicate that a proper treatment of inner-shell orbitals within coordinate rotation calculations is a formidable task. We are therefore encouraged to look carefully for modified coordinate rotation techniques that focus on the active valence-level orbitals and may avoid spurious complex energies arising from improper treatment of inner shells.
    Additional Material: 2 Ill.
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  • 88
    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 nondegenerate finite-order many-body perturbation theory is applied to simple model systems in which the degree of quasidegeneracy can be continuously varied over a wide range. Three ab initio minimum basis set models involving four hydrogen atoms in various spatial arrangements are considered. The results are compared with the exact full configuration-interaction approach, double-excitation configuration-interaction and the coupled-pair many-electron theory.
    Additional Material: 2 Ill.
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  • 89
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    International Journal of Quantum Chemistry 23 (1983), S. 1843-1853 
    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 calculations for liquids or solids one often considers a limited cluster of atoms or molecules in the electrostatic field of their environment. In this paper possibilities of improving this model by inclusion of the exchange deformation potential are shown. The reported numerical results for the LiF and NaF molecules as well as for the LiF and NaF perfect crystals indicate the importance of the exchange deformation effects.
    Additional Material: 7 Tab.
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  • 90
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    International Journal of Quantum Chemistry 23 (1983), S. 1915-1922 
    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 examine the short-range behavior of the spherically averaged Hartree-Fock exchange charge density by performing a simple Taylor expansion. On the basis of this expansion, a theoretical model is constructed that generates gradient correction terms to the local density approximation for the exchange energy of an inhomogeneous electron gas. In particular, we derive the Xαβ exchange energy functional and a theoretical value for the parameter β. Our value for β agrees well with previous empirical estimates, and with empirical calculations in the present work.
    Additional Material: 1 Tab.
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  • 91
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    International Journal of Quantum Chemistry 23 (1983), S. 1931-1944 
    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: By the means of gauge invariance of the continuity equation Fick's law of diffusion can be extended to also comprehend the chemical reaction. In the case of first-order reactions a complete set of eigenfunctions is obtained. These solutions provide a tool for pattern recognition in biochemical and biological problems (e.g., formation of chromosome banding). The transport equation, including reactions of second order, exhibits soliton solutions describing the propagation of a kinetic process in a medium (molecular chain, fluids, etc.). A relationship to the soliton solutions of the nonlinear Schrödinger equation and Korteweg-de Vries equation of hydrodynamics is also indicated. The propagation of a reactive process (transition state) occurs in many problems of molecular biology. The Brownian motion of ions undergoing a reaction of first order in a constant magnetic field is also exactly solved.
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  • 92
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    International Journal of Quantum Chemistry 23 (1983), S. 1979-1987 
    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 one-electron correlation operator is introduced into the Hartree-Fock self-consistent field equation. The correlation operator is derived from the second-order perturbation theory. Energies of atomic and molecular systems calculated from this modified Hartree-Fock equation are equal to that from second-order perturbation of Hartree-Fock equation. The modified equation can also be solved self-consistently by the LCAO approximation. We also presented the modified expressions for other operators.
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  • 93
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    International Journal of Quantum Chemistry 24 (1983), S. 61-64 
    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: Recently, using the Na atom as an example, Csavinszky has introduced the shell structure into the Thomas-Fermi-Dirac energy-density functional with the Weizsäcker and Hodges gradient expansion corrections to the kinetic energy term. Also recently, two rigorous lower bounds to the Weizsäcker correction in atoms of spherical symmetry have been derived by Gadre and Pathak. The present work investigates the magnitudes of the lower bounds in statistical models of the Na atom with shell structure.
    Additional Material: 2 Tab.
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  • 94
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    International Journal of Quantum Chemistry 24 (1983), S. 127-130 
    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
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  • 95
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    International Journal of Quantum Chemistry 24 (1983), S. 137-137 
    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
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  • 96
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    International Journal of Quantum Chemistry 24 (1983), S. 141-148 
    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: Second-, third-, and selected fourth-order contributions to the correlation energy were calculated for a series of simple open-shell systems by means of the previously developed double-perturbation theory in the restricted MO formalism. It was found possible to assign some of the diagrams to self-consistency effects and to approximate in this way the EUHFSCF - ERHFSCF energy difference. A comparison is made with a more rigorous approach, in which the UHF ground-state wave function is expressed as a first-order perturbation expansion based on the RHF reference wave function. Distinguishing between “self-consistency” and “correlation” diagrams for open-shell systems in the RHF formulation represents a special case of a more general problem met in any double-perturbation treatment, such as, e.g., treatments of systems in the external field or perturbation expansions with noncanonical orbitals.
    Additional Material: 3 Ill.
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  • 97
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    International Journal of Quantum Chemistry 24 (1983), S. 241-241 
    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
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  • 98
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    International Journal of Quantum Chemistry 24 (1983), S. 317-325 
    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: CH3CN ⃛ HOCH3 and CH3NC ⃛ HOCH3 hydrogen-bonded systems have been studied theoretically by ab initio MO methods using a 4-31 G basis set at their equilibrium geometries. The stabilization energies of these hydrogen bonds are 5.4 and 5.9 kcal/mol, respectively. The nature of these hydrogen bonds is discussed in the light of frontier orbital theory and the topological properties of the charge density of the chemical bond.
    Additional Material: 5 Ill.
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  • 99
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    International Journal of Quantum Chemistry 24 (1983), S. 429-433 
    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 and properties of rare earth monochalcogenides LnX (X = S, Se, and Te) have been investigated. To explain the peculiarities of long-wave absorption spectra of nonmetallic LnX, the spectra of 4ƒ-5d excitations were calculated in two extreme representations. It was shown that the structure of the spectra, the positions of the bands, the almost constant red-shift of LnX spectra as compared to one of corresponding Ln2+ impurities, may be rather well explained in the framework of the localized electron model. The problems concerning the pecularities of the electrical properties of LnX are discussed.
    Additional Material: 3 Ill.
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  • 100
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    International Journal of Quantum Chemistry 24 (1983) 
    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
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