Library

Your email was sent successfully. Check your inbox.

An error occurred while sending the email. Please try again.

Proceed reservation?

Export
Filter
  • ZIB Catalog
  • Articles: DFG German National Licenses  (520)
  • Opus Repository ZIB
  • 1990-1994  (425)
  • 1965-1969  (95)
  • 1955-1959
  • 1940-1944
  • 1930-1934
  • 1905-1909
  • 1900-1904
  • 1890-1899
  • 1990  (425)
  • 1968  (95)
  • 1959
  • 1902
  • Atomic, Molecular and Optical Physics  (351)
  • Biochemistry  (137)
  • Kidney
Source
  • ZIB Catalog
  • Articles: DFG German National Licenses  (520)
  • Opus Repository ZIB
Material
Years
  • 1990-1994  (425)
  • 1965-1969  (95)
  • 1955-1959
  • 1940-1944
  • 1930-1934
  • +
Year
  • 1
    Electronic Resource
    Electronic Resource
    Springer
    BioMetals 2 (1990), S. 219-222 
    ISSN: 1572-8773
    Keywords: Kidney ; Metals ; Metallothionein ; Rejection ; Transplantation
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Chemistry and Pharmacology
    Notes: Summary Concentrations of metallothionein and metals, i.e. cadmium, copper and zinc, were determined in six rejected transplanted human kidneys and one kidney prepared for transplantation. Tissue samples separated by gel chromatography showed that almost all of cadmium in tissue was in the form of firmly bound cadmium-metallothionein.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 2
    Electronic Resource
    Electronic Resource
    Springer
    Journal of molecular medicine 68 (1990), S. 1032-1035 
    ISSN: 1432-1440
    Keywords: HIV ; Kidney ; Renal abscess ; Cirrhosis ; Hepatitis C
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary In January 1990 a 32 year old nurse was admitted with fever, weight loss of 9 kilogramms and pain of her right flank. HIV infection due to intravenous drug abuse had been diagnosed in 1986. Ultrasonic imaging revealed a solid tumor of low echogenicity in the cranial part of the right kidney. This finding could be confirmed with computed tomography and magnetic resonance imaging. Angiographic study showed a missing of blood vessels in the same area. A transcutaneous puncture with a thin needle resulted histologically in unspecific findings like detritus, lymphoid cells and neutrophils. Antibiotic treatment with amoxicilline and cefuroxim was without success. Symptoms as well as ultrasonic findings completely disappeared following oral administration of ofloxazine. The clinical course and the successful treatment support the diagnosis of an atypical renal abscess. As a second diagnosis a histologically proven cirrhosis of the liver could be established. Hepatitis C serology proved to be positive.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 3
    Electronic Resource
    Electronic Resource
    Springer
    Journal of molecular medicine 68 (1990), S. 1138-1144 
    ISSN: 1432-1440
    Keywords: Kidney ; Glomerulus ; Fc Receptors ; Colony Stimulating Factors
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Mesangial cells play an important role in the maintenance of the structure and function of the glomerulus. In addition mesangial cells are capable of macromolecular uptake, and generation of autocoids and cytokines. Our studies have explored the mechanism of IgG uptake by cultured rat mesangial cells. Mesangial cells were found to express Fc receptors for IgG as demonstrated by specific binding studies, indirect immunofluorescence microscopy, immunoblotting and Northern blot analysis. The number of Fc receptors for IgG on mesangial cells was upregulated by interferon gamma, cyclic AMP and monocyte-macrophage specific colony stimulating factor — CSF-1. In addition uptake of IgG complexes was acutely increased by angiotensin II and inhibited by cAMP. These latter effects are independent of receptor number, but are mediated by changes in the cytoskeleton. These observations may be of significance for hemodynamically independent effects of vasoactive agents on mesangial function. Finally we examined the potential of mesangial cells for generation of CSF-1. Cultured mesangial cells produced radioimmunoassayable CSF-1 and expressed mRNA for CSF-1. Interferon gamma stimulated, whereas cAMP and agents increasing cAMP, such as forskolin and PGE2, inhibited CSF-1 production. This was due to decreased transcription resulting in lower levels of mRNA for CSF-1. The interactions of CSF-1, other cytokines, prostaglandins and cAMP may be important in regulating immune-like functions of mesangial cells, and especially their response to immunecomplexes.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 4
    Electronic Resource
    Electronic Resource
    Springer
    Naunyn-Schmiedeberg's archives of pharmacology 342 (1990), S. 719-721 
    ISSN: 1432-1912
    Keywords: Autoradiography ; Dopamine DA-1 receptors ; Kidney ; Juxtaglomerular cells ; Rat
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary The binding of the selective DA-1 receptor antagonist [3H]-SCH 23390 in sections of rat kidney was studied using combined in vitro biochemical radio-receptor assay and autoradiography. [3H]-SCH 23390 was bound to sections of rat kidney in a manner consistent with the labeling of DA-1 receptors with a disssociation constant value of 4.2 nmol/l and a Bmax value of 180.6 fmol/mg protein. Light microscope autoradiography revealed a dense accumulation of silver grains in juxtaglomerular cells and in proximal convoluted tubule cells. These findings suggest that the stimulation of renin release elicited by dopamine and DA-1 receptor agonists may be mediated by the activation of DA-1 receptors located on juxtaglomerular cells.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 5
    Electronic Resource
    Electronic Resource
    Springer
    Naunyn-Schmiedeberg's archives of pharmacology 341 (1990), S. 411-413 
    ISSN: 1432-1912
    Keywords: Kidney ; Dopamine ; Noradrenaline ; Monoamine oxidase
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary (1) Homogenates of renal cortex and renal medulla of control and 6-hydroxydopamine-denervated cat kidneys were prepared. (2) Monoamine oxidase (MAO) activity was determined with [3H]-5-hydroxytryptamine ([3H]-5HT) and [14C]-β-phenylethylamine ([14C]-β-PEA) as preferential substrates for MAO-A and MAO-B, respectively. (3) The endogenous dopamine and noradrenaline tissue contents of control and chemicallydenervated kidneys were compared with the MAO activities. (4) The results show that a 70% depletion of monoamine content by chemical denervation resulted only in a 23% reduction of MAO-A activity in the renal cortex, whereas MAO-13 was unaffected either in the cortical or the medullary zones; in the renal medulla MAO-A activity was not changed by denervation. Most of the MAO activity in the cat kidney is of the B type (74%) and is located in the renal cortex.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 6
    Electronic Resource
    Electronic Resource
    Springer
    Journal of molecular medicine 68 (1990), S. 223-236 
    ISSN: 1432-1440
    Keywords: Diagnosis ; HTK solution ; Heterogeneity ; Ischemia ; Kidney ; Lithium ; Magnesium ; Potassium ; Proximal tubule ; Organ protection
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Several functional parameters were applied in an experimental model of ischemia to test the ability to localize the distribution of tubular lesions. Canine kidneys were perfused with protective solutions and rendered ischemic for definite periods. Renal function was determined during a subsequent 3-h reperfusion. The pattern and the extent of renal injury were influenced by varying the duration of ischemia and by modifying the protective solution used. The results suggest that by employing an appropriate selection of parameters it is possible to allocate renal injury to definite sections of the tubules. According to such an evaluation, under protection with HTK-solution, the proximal tubule limits the tolerance of renal ischemia. The thick ascending limb shows some vulnerability that is aggravated by disadvantageous modifications of the protective solution and that may become more pronounced in the course of reperfusion. In contrast, more distal parts of the nephron retain a remarkable reserve transport capacity after a tolerable level of ischemia.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 7
    ISSN: 1432-2307
    Keywords: Vascular cast ; Arteriole ; Kidney ; Subtotal nephrectomy ; Diabetic nephropathy
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Renal arteriolar diameters were measured, using microvascular resin casts, in two hyperfiltration models of rats: the remnants kidney of subtotal nephrectomy (NX) and streptozotocin-induced diabetic kidney (DM). In the NX, the blood pressure was elevated, urinary protein excretion was markedly increased and glomeruli were severely damaged. In the DM, although the blood pressure remained normal, urinary protein excretion was significantly increased and glomeruli were damaged but to a lesser extent than in the NX group. In the NX group, the afferent arteriole was dilated and the efferent arteriole was constricted. In the DM group, the afferent arteriole was dilated, while the efferent arteriole remained unchanged. The results showed that afferent arteriolar dilatation was seen in both the NX and DM groups, possibly leading to the glomerular damage. In the NX group, the systemic high blood pressure and efferent arteriolar constriction augmented glomerular damage significantly.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 8
    Electronic Resource
    Electronic Resource
    Springer
    Virchows Archiv 416 (1990), S. 295-303 
    ISSN: 1432-2307
    Keywords: Kidney ; Tubulus ; Atrophy ; Basement membrane
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Changes in the basement membrane (BM) in atrophic tubules in human kidney biopsies were studied by electron microscopy and by immunohistochemistry on cryostat sections with antibodies against collagen type I, type III, type IV, laminin, EMA, keratin and vimentin. The BM showed different degrees of thickening with formation of reduplications which contained fibrocytes. Remnants of cytoplasm of epithelial cells and fibrocytes were incorporated in the thickened BM. This showed signs of lysis and disintegration, indicating that the redundant BM formed by the epithelial cells is removed, although imperfectly, by interstitial cells. Thinning of the BM was another frequent finding. Immunohistochemistry showed a clear reactivity for collagen type IV and laminin in all BM material. The epithelial cells showed multilayering and a peculiar type of dark cells extending underneath adjacent cells and separating them from their BM attachment.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 9
    ISSN: 1432-2307
    Keywords: Vascular cast ; Arteriole ; Kidney ; DOCA-salt hypertensive rats
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary The relation between hypertensive glomerular damage and arteriolar diameter was examined in a microvascular cast study in deoxycorticosterone acetate (DOCA)-salt hypertensive rats. The blood pressure and urinary protein excretion increased progressively in the DOCA rats. In controls afferent arteriolar diameters increased during the course of the experiment, and efferent arteriolar diameters remained unchanged. In the DOCA rats, however, afferent arteriolar diameters did not change significantly, while efferent arteriolar diameters increased. Histological studies showed severe arteriolosclerosis and glomerulosclerosis in the DOCA rats. The results show that these arteriolar changes might contribute to the reduction of glomerular capillary pressure in the development of DOCA-salt hypertension. However, they are not sufficient to protect glomeruli from hypertensive damage.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 10
    Electronic Resource
    Electronic Resource
    Springer
    Urological research 18 (1990), S. 241-244 
    ISSN: 1434-0879
    Keywords: Kidney ; Tumour ; Connective tissue ; Sodium hydroxide ; Scanning electron microscopy
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary The three dimensional architecture of the connective tissue framework of normal human kidney and three renal cell carcinomas was studied. A sodium hydroxide maceration technique was used to remove the cellular elements thus exposing the underlying connective tissue structures. The collagen fibrillar network was visualized using the scanning electron micriscope. In normal kidney the fibres were fine, and smooth, and corresponded to the shapes of the original parenchymal constituents. The fibres of the kidney tumours were coarse in nature and irregularly distributed. The technique provides a rapid method for studying connective tissue fibres in normal and diseased tissue. The three dimensional architecture thus exposed enhances our knowledge of tumour stroma.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 11
    Electronic Resource
    Electronic Resource
    Springer
    Anatomy and embryology 182 (1990), S. 307-317 
    ISSN: 1432-0568
    Keywords: Rat ; Kidney ; Interstitial cells ; Major histocompatibility complex
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary To study the ontogenetic development of the interstitial tissue of the kidney, rats were investigated 1, 3, 7, 14, 21 and 28 days after birth. Kidneys perfusionfixed with glutaraldehyde were studied with light- and electron microscopy. Cryostate sections from kidneys immediately frozen in liquid nitrogen were studied with respect to the expression of MHC class II antigen using the monoclonal antibody OX6. The interstitial space of both the renal cortex and the outer and inner medulla was prominent during the first days postnatally. The relative interstitital volume of the cortex and outer part of the medulla then decreased in conjunction with the outgrowth and maturation of the superficial nephrons while the inner medullary interstitium remained wide. During the first postnatal days, the abundant interstitial cells of the cortex were connected via cytoplasmic processes to form a loose network which later became less well defined. The lipid-laden interstitial cells of the inner medulla showed essentially the same ultrastructure in the newborn as in the adult animal. Strong expression of class II antigen first appeared on epithelial cells of the thick ascending limb of Henle’s loop about 7 days postnatally, and became weak at 28 days. From 21 days, a weak staining of the proximal tubules was also observed. While interstitial cells in the inner medulla were always negative, cortical and outer medullary interstitial cells became strongly positive for class II antigen from day 21 post partum.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 12
    ISSN: 1432-2013
    Keywords: Kidney ; Sympathetic nervous system ; Reninangiotensin system ; Renal haemodynamics
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract It has recently been shown, that common carotid occlusion (CCO) impairs autoregulation of renal blood flow (RBF) and glomerular filtration rate (GFR). This study was designed to investigate the mechanisms by which a moderate sympathetic stimulus influences RBF and GFR autoregulation. CCO provided a moderate sympathetic stimulus, and impaired autoregulation by increasing the lower autoregulatory limit of RBF and GFR by 21–30 mmHg. Basal RBF and GFR were not affected. A low-dose intrarenal infusion of the α 1-adrenoceptor agonist methoxamine (which did not change total RBF or GFR) induced a similar shift as CCO (n=5, RBF: +31±11 mmHg, P〈0.05; GFR: +24±4 mmHg, P〈0.01). In another group it was shown, that a combination of CCO with an intrarenal angiotensin II (A II) blockade (saralasin) did not significantly alter the response to CCO (n=7). These data suggest an α 1-adrenergic pathway for the sympathetic resetting of autoregulation. An augmented A II formation does not play a major role in mediating this effect.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 13
    ISSN: 1432-0738
    Keywords: Bromobenzenes ; Hydrocarbons ; Lung ; Liver ; Kidney ; Monooxygenases
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract Lung, liver and kidney injury were studied in mice, rats and rabbits 48 h after termination of a 4 h inhalation exposure to bromobenzene vapour (250–3400 ppm). Light and electron microscopy of lung tissue revealed injury to Clara cells and adjacent epithelium in mouse bronchioli (bromobenzene concentration 250 ppm and 1000 ppm) and to Clara cells of rat bronchi and bronchioli (1000 ppm bromobenzene) and of rabbit bronchi (2500 ppm and 3400 ppm). Histological and clinicochemical indices of liver damage were found in the same animals, whereas kidney toxicity was observed in mice (two out of ten showed tubular necrosis and elevated concentration of plasma urea) and rats (all had elevated plasma concentrations of creatinine) exposed to 1000 ppm bromobenzene. Inhalation exposure thus produced less kidney injury than expected from previous studies with equimolar doses given intraperitoneally. The mouse was the most severely affected species, followed by the rat, and lastly the rabbit. The animal susceptibility could not be ranked according to the rate of14C-bromobenzene covalent binding in lung or liver, but it was inversely related to the rate of N-demethylation of benzphetamine (indicative of P450IIB activity) in both lung and liver microsomal preparations. Differences in a P450 mediated detoxification could therefore be of importance in species variability to bromobenzene injury.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 14
    Electronic Resource
    Electronic Resource
    Springer
    Journal of cancer research and clinical oncology 116 (1990), S. 149-155 
    ISSN: 1432-1335
    Keywords: Immunocytochemistry ; Alkylation ; Alkylguanines ; Hamster ; Nitrosamines ; Pancreas ; Liver ; Lung ; Kidney
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary The persistence of 7- andO 6-alkylation of guanine in DNA of cell nuclei of male Syrian hamster pancreas, liver, kidneys, lungs [target tissues ofN-nitrosobis (2-oxopropyl)amine (BOP)] and salivary glands (nontarget tissue) was studied immunocytochemically 6 h, 1, 3, 7, 14, 28, and 56 days after a single s.c. injection of 20 mg BOP/kg. Conventional antisera raised againstO 6-methylguanine and imidazole-ring-opened 7-methylguanine were used. Persistent alkyl-specific staining was observed for up to 7 days (7-alkylguanine) or 56 days (O 6-alkylguanine) in inter- and intralobular duct cells and centro-acinar cells of the pancreas, periportal hepatocytes and bile duct cells of the liver, cells of the proximal convoluted tubules of the renal cortex, and bronchiolar Clara and alveolar cells in the lungs. Both adducts disappeared from centrilobular liver cells within 1 day, from pancreatic acinar cells within 3 days, and from ducts and acini of the submandibular salivary glands within 14 days after BOP treatment. A high level of persistentO 6-alkylation of guanine was related with a high tumor incidence only in case of the ductal/ductular system of the pancreas, the main target tissue of BOP-induced carcinogenesis. The relatively weak carcinogenicity of BOP in other tissues with long-term persistence ofO 6-alkylguanine in DNA indicates that the formation and persistence of DNA alkylation are not sufficient to account for the carcinogenic organotropism of BOP. Additional factors, such as cell proliferation, appropriate promoting stimuli and the (onco)genes critically involved, may be as important as the modification of DNA.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 15
    ISSN: 1432-2013
    Keywords: Kidney ; Ischaemia ; Acute renal failure ; Dog kidney micropuncture
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract Twenty-four hours after 90 min clamping of the left renal artery in dogs, the glomerular filtration rate (GFR) was decreased in the whole kidney (0.34 ml.min−1g KW−1 [KW=Kidney weight] vs 0.64 in contralateral unclamped kidney) just as in the single nephron (SNGFR, 19.7 vs 51.8 nl.min−1). Renal blood flow (RBF) did not change; single nephron glomerular blood flow (SNGBF) was decreased by 9% only. After injection of Lissamine green into the renal artery, brief diffuse tinting of the whole kidney surface was observed. Thereafter, patchy coloration — corresponding to passage of the dye through patent tubuli — took place in approximately one-quarter to one-third of the kidney surface. Micropuncture measurements were carried out in these areas.The values of hydraulic pressure in peritubular capillaries and proximal convolutions were not different from those found in controls; directly measured glomerular capillary pressure was decreased (48.7 vs 59.5 mmHg). The ultrafiltration coefficient(K f) was significantly depressed (2.7 vs 3.8 mmHg.nl−1.min). Total kidney and arteriolar resistances remained unchanged but afferent resistance (R A) was elevated (11%) and efferent resistance (R E) was lowered (23%) compared with those of controls. Ninetyseven percent of proximally microinjected 3H-inulin was recovered from the control kidney but only 85 % from the kidney rendered ischaemic. In conclusion, the typical findings at 24 h after 90 min ischaemia are low GFR and SNGFR with normal RBF and almost normal superficial SNGBF values. This phenomenon is mainly due to a decrease in K f and a decrease in R E with a simultaneous increase in R A; back-leak through damaged tubuli seems to play only a minor role.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 16
    ISSN: 1432-2013
    Keywords: Kidney ; Furosemide ; Early distal tubule ; Amphibian ; Potassium channels
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract Calcium-activated potassium channels in the luminal membrane of Amphiuma diluting segment were studied using the patch-clamp technique in both the cellattached and inside-out configurations. The open probability (P o) of the channel is sensitive to both membrane potential and cytoplasmic calcium activity; depolarizing potenials and high calcium concentrations leading to an increased P o. In the cell-attached condition, channel openings were observed between pipette potentials of −100 and −240 mV. As the driving force for potassium exit from the cell into the pipette is increased the single channel currents show a biphasic response. First, the currents increase as expected; however, the single channel currents diminish in magnitude at pipette potentials more negative than −120 mV. We propose that this reduction is due to rapid blockade of the potassium channel by intracellular sodium. This proposal is supported by two facts: (a) using inside-out patches it was possible to reduce the single channel currents in a concentration- and voltage-dependent manner, similar to that observed in the cell-attached condition, by raising the sodium concentration of the fluid bathing the cytoplasmic face of the patch; (b) pretreatment of tubules with the loop-acting diuretic furosemide (10−5M), an agent known to decrease the intracellular sodium activity, caused an attenuation of the reduction in single channel current seen under control conditions. Given the very low P o of the channels at the resting membrane potential and the sensitivity of the channels to intracellular sodium, it is unlikely that blockade of these channels by intracellular sodium would lead to a physiological regulation of the apical K conductance.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 17
    Electronic Resource
    Electronic Resource
    Springer
    Cell & tissue research 259 (1990), S. 479-482 
    ISSN: 1432-0878
    Keywords: Kidney ; Glomerulus ; Angiotensin II ; Salmo gairdneri (Teleostei)
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Summary Isolated glomeruli of the rainbow trout have been exposed in vitro to125I-angiotensin II (0.88 × 10−9 M) and binding sites located by light-microscopic autoradiography. These studies provide evidence of specific binding of angiotensin II by glomeruli. Binding was significantly inhibited by excess (10−5 M) unlabelled angiotensin II, but a high degree of non-specific binding also occurred. The mammalian competitive antagonist, saralasin (3 × 10−7 M) did not influence125I-angiotensin II binding to fish glomeruli. Intense binding of125I-angiotensin II was noted at the vascular pole of some glomeruli.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 18
    ISSN: 1432-0878
    Keywords: Glomus (glomerulus) ; Pronephros ; Kidney ; Fine structure ; Lampetra fluviatilis, Petromyzon marinus (Cyclostomata)
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Summary The paired external glomus of the fully developed pronephros has been studied in early larvae (ammocoetes) of 2 lamprey species, Lampetra fluviatilis and Petromyzon marinus, several weeks after hatching and newly hatched, by use of light-, scanning (SEM) and transmission (TEM) electron microscopy. Three weeks after hatching the glomus is a complex of capillary loops supplied by a single arteriole branching from the aorta. The glomus consists of 3 cell types: podocytes, fenestrated endothelium, and mesangial cells. A basement membrane, which has a close contact to the podocytes, is the only continuous barrier between blood and the coelomic cavity. The glomus exhibits all fine-structural elements known to be essential for function in the glomeruli of other vertebrates. We therefore assume the pronephric glomus of lampreys to be functional in ultrafiltration, with the ultrafiltrate released into the coelomic cavity. In newly hatched larvae, the structure of the glomus is not fully developed. In this earlier stage several afferent arterioles supply each glomus. The endothelial cells in the glomar capillaries still lack regular epithelial organization and resemble mesenchymal cells. However, the presence of typical podocytes stretching over a continuous basement membrane suggests that the tissue is already capable of ultrafiltration.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 19
    Electronic Resource
    Electronic Resource
    Springer
    Cell & tissue research 260 (1990), S. 409-414 
    ISSN: 1432-0878
    Keywords: Kidney ; Peroxisomes ; Marginal plates ; Electron microscopy ; Freeze-etching ; DAB-cytochemistry ; Bovine
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Summary The ultrastructure of peroxisomes in the proximal nephron tubules of bovine kidney cortex was studied using ultrathin-sectioning, diaminobenzidine cytochemistry for the visualization of catalase, and by freeze-fracture. Peroxisomes in this nephron segment are up to 1.5 μm in diameter and exhibit a peculiar angular shape, which is probably related to the occurrence of multiple straight plate-like inclusions (marginal plates) in the matrix of peroxisomes; they lie directly underneath the peroxisomal membranes. The peroxisomal membrane in such regions follows the outline of the marginal plate. The peculiar shape of peroxisomes allows their unequivocal identification in freeze-fracture preparations. Peroxisomal membranes are recognized by their flat, often rectangular appearance. Intramembrane particles are much more numerous on P-fracture faces than on E-fracture faces. A crystalline lattice-structure with a periodicity of approximately 10 nm can be observed on the flat rectangular areas of E-fracture faces. This lattice structure is intensified after prolonged freeze-etching. Intramembranous particles seem to be superimposed over this pattern. The crystalline pattern on the E-fracture faces of peroxisomal membranes is probably not a membrane structure but it reveals the structure of the membrane-associated marginal plates. A cast of the marginal-plate surface may be generated by a collapse of the peroxisomal membrane half onto the immediately underlying matrix inclusion.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 20
    Electronic Resource
    Electronic Resource
    Springer
    Pharmacy world & science 12 (1990), S. 205-216 
    ISSN: 1573-739X
    Keywords: Cystic fibrosis ; Pharmacokinetics ; Pseudomonas aeruginosa ; Tobramycin ; Biotransformation ; Kidney ; Liver ; Menadione ; Toxicology ; Aciclovir ; Desciclovir ; Drug therapy, combination ; Glomerulonephritis ; Hepatitis B ; Interferon alpha ; Cobalamin ; Folic acid ; Hematopoiesis ; Homocysteine ; Leukemia ; Nitrous oxide ; Vitamin B12 ; Cisplatin ; Clinical trials ; Drug evaluation ; Neuropathy, sensory ; Org 2766 ; Preventive medicine
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 21
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 37 (1990), S. 15-34 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In this paper a multireference constant denominator perturbation theory (CDPT) is developed to reduce incomplete basis set errors arising when solving the Schrödinger equation with a finite basis set. The advantage of this method is that very few basis functions are needed, and all calculations if carried out to high enough order in the perturbation treatment effectively use a complete basis set. As a first step the theory has been restricted to one-particle Hamiltonians and applied to the anharmonic oscillator to study the convergence properties. For perturbation calculations carried out to fifth order, results from Pade approximates show an improvement in accuracy of between one and three orders of magnitude.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 22
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 37 (1990), S. 155-165 
    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 physical context of the high ionic conductivity of the H+ and OH- ions in aqueous solutions is considered. Quantum dynamical aspects of the mobility of these ions are investigated, especially within the framework of the complex scaling method (CSM). It is argued that the high ionic mobilities under consideration are due to quantum delocalization of the ions as well as mass interference of the H+ ions with water protons. This effect is formally described with the aid of the coherent-dissipative structures, which become spontaneously created in the solution owing to the thermal motion. In particular, (1) a novel connection between the proton transfer rate (as measured by NMR) and the mobilities of the considered ions (as determined by conductivity measurements) is derived. Additionally, (2) a relation connecting the activation energies of the above reaction rates with the ionic mobilities is found. The above relations contain no fitting parameters. Comparisons with experimental results is made, which also reveals the predictive power of the present CSM treatment in the field of microdynamical processes in condensed phases.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 23
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 37 (1990), S. 207-207 
    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
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 24
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 37 (1990), S. 655-662 
    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 aim of this article is to give a practical way for the use of real spherical functions in another frame than the frame in which they have been defined. For instance, we calculate physical properties from a local frame and use them in the general frame, deduced one from the other by Eulerian rotations on the coordinates. The power of the method is in the use of cartesian coordinates and in the definition of a scalar product between these functions to set up the complete vectorial space generated by these representations of the group O3+.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 25
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 37 (1990), S. 309-310 
    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
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 26
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 37 (1990), S. 313-313 
    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
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 27
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 37 (1990), S. 389-402 
    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: Hubbard theory is an approximation to the Pariser-Parr-Pople theory which presents many of its important features in a relatively simple form. Our Hubbard Hamiltonian employs a single electron-correlation parameter: 0 ≤ x ≡ U/(t + U) ≤ 1, where t is the one-electron hopping integral (the negative of the Hueckel β), and U is the Hubbard one-center, two-electron repulsion parameter. This parameter provides the Hubbard connection between the following: (1)Molecular orbital and valence bond theory(2)The exchange approximation and full CI(3)Conductors and insulators(4)Fermi-Dirac and Boltzmann statistics(5)Normal and superconductorsWe present Hubbard theory in the freeon (spin-free) formulation where each N-electron state is pictorially represented by a Gel'fand diagram which specifies both the orbital configuration and the multiplicity. The simplicity of the freeon formulation makes the Hubbard connection quite transparent.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 28
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 37 (1990), S. 437-448 
    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 examined variations in bond orders in conjugated hydrocarbons that follow improvement in MO calculations on going from topological Hückel MO to self-consistent Pariser-Parr-Pople-type calculations. Differences in individual bond orders can be interpreted as pointing to increased weights of selected Kekulé valence structures. Significantly, so indicated valence structures are those with the largest number of formal Kekulé benzene rings or the largest contribution to molecular resonance energy in terms of conjugated circuits.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 29
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 37 (1990), S. 497-508 
    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: Parametrized computational procedures and simplified physical models of molecular reality are often related to one another but are by no means the same thing. With special reference to work by Koutecky and by Cizek, Paldus et al., it is shown here that the PPP model rests on a simple but physically sound electrostatic picture of a molecular π system, and its intrinsic difference from an independent particle model is emphasized. As an illustration of the heuristic power which makes physical models powerful tools of theoretical research, ground state charge transfer GSCT, in situ molecular electronegativity, and the principle of electronegativity equalization are derived within the PPP-CI scheme, no use being made of molecular orbitals, and the assumptions on which the CT theory rests are made explicit.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 30
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The electronic structure of C60 cages are examined by use of the INDO and INDO/CI methods. The calculated spectrum of Buckminsterfullerene has one allowed low-lying band at 27,300 cm-1, to be compared with an experimental value of 25,900 cm-1. These calculations suggest that other cage structures are not stable, or they are not ground state singlets.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 31
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 37 (1990), S. 663-677 
    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 extension of the IPPP (inner projections of the polarization propagator) method to theoretically analyze transmission mechanisms of indirect nuclear spin-spin couplings is presented. The localization technique used is modified so that all the canonical molecular orbitals of a compound may be localized to represent chemical bonds, lone pairs, and the corresponding antibonding molecular orbitals. These localized molecular orbitals, together with the polarization propagator, are used to obtain an intuitive picture of how a coupling is generated as a sum of terms, each one consisting of two particle-hole single excitations. This picture can be used to identify underlying transmission mechanisms and quantitatively evaluate their importance toward the total coupling. The paramagnetic spin-orbit and the spin-dipole interactions are studied in detail.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 32
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 37 (1990), S. 701-711 
    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 computational scheme based on a “mixed basis set” approach is applied to the study of the structure and the energetics in proton transfer systems. Five hydrogen-bonded systems of the type (CH3HnA ‥ H ‥ BHmCH3)+, where A and B can be N, O, or S, have been investigated with various minimal and extended basis sets. Calculations with the extended basis set yield double-well potential energy curves, which the minimal basis set is unable to reproduce. Calculations with the mixed basis set, constructed from an extended basis set on the atoms engaged in the hydrogen transfer part and a minimal basis set on the rest of the molecule, give predictions of geometries, potential energy curves, and relative energies similar to the results from the extended basis set. Inclusion of polarization functions in the mixed basis set becomes essential in systems that contain third row atoms. This scheme should become useful in studies of large molecules in which different parts can be represented at different levels of computational complexity.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 33
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 37 (1990), S. 773-783 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: This paper explains a method for finding saddle points on a multidimensional surface and shows how it may be used to define saddle-point seeking curves that have properties similar to well-known orthogonal trajectories. It is shown that a gradient extremal is a special case of one of these curves, and its chemical significance as the path, defined by local criteria, which starts from a stable structure and leads to a transition state, is discussed briefly in relation to the intrinsic reaction coordinate. It is emphasized that this theory gives a natural method for locating points that have Hessians of similar structure to those of transition states.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 34
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 37 (1990), S. 753-771 
    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: Explicit equations for the constants a and b of the energy as the average expectation value for the minimal domain of states giving the Roothaan energy functional are derived in terms of the total spin value and the “seniority” quantum number. The state with off-diagonal long-range order can appear in the framework of the Roothaan scheme for the quasidegenerate system as an alternative to the Hund rule. Admissible many-electron states are established for all configurations of the icosahedral symmetry group systems, and corresponding a and b coefficients are calculated.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 35
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 37 (1990), S. 811-819 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The correlation potential is computed for two electron atomic ions with atomic numbers from 1 to 10 using the charge density reconstructed from a natural orbital expansion of a Kinoshita-like atomic wave function. Over the wide range of densities involved, the correlation potentials are not even approximately a local function of the density.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 36
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 38 (1990), S. 41-53 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In this paper, the symmetrized basis function method is extended and used for the classification of the total spin states of many-electron systems. The reduction matrix, which is expressed as a series of products and direct products of matrices is derived. It is very advantageous that the method can be completed by computer. As an example, the reduction matrix for a 5-electron system calculated by IBM PC computer and the classification of the total spin states is presented.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 37
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 38 (1990), S. 75-83 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In this paper, the TST-CEQ calculated results including the reactive cross sections and rate constants for the Cl + HCl reaction at the specified vibrational state of the HCl are presented. It is shown that the oscillatory behavior of the system in the three-dimensional world does not appear, and the larger the vibrational quantum number of HCl, the smaller the cross sections ¯QTST-CEQ (E, ν) are at a given total energy used in the calculations, but the larger the reactive rate, constants KTST-CEQ (T, ν) are at a given temperature. The KTST-CEQ (T, v) is the same as when first published, and the average reactive rate constants KTST-CEQ (T) are close to the ones by Garrett and Schatz et al.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 38
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 38 (1990) 
    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
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 39
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 38 (1990), S. 383-388 
    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 formalism is suggested of the so-called local symmetricized orbitals to be used for the construction of a symmetricized basis in molecular electronic structure calculations. The local symmetricized orbitals are defined as additive contributions to the symmetry orbitals of a molecule that arise from symmetry operations of a corresponding atom. The local symmetricized orbitals are transformed according to the irreducible representations of the molecular symmetry group. This approach appears to be most suitable for the optimization of quantum mechanical calculations accounting for the spatial symmetry of compounds under consideration. This fact is due to the formalism of the local symmetricized orbitals that explicitly accounts for the local symmetry of basis function centers, which is essential for such optimization.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 40
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 38 (1990), S. 173-179 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: This short review concerns the protonation of Schiff bases by halogenic or carboxylic acids with a bias toward the chromophore of visual and bacterial rhodopsins. It is pointed out that the weak acids available in these pigments could not protonate the retinyl Schiff base 100% and that a supporting mechanism is needed to achieve full protonation. Our Fourier transform infrared studies both at room and low temperatures relating to this problem are summarized, and the propable role of water is emphasized.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 41
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 38 (1990), S. 215-219 
    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 application of the MBPT in the localized representation requires that both the occupied and the virtual orbitals obtained by the canonical HF equation should be localized. The localization of the occupied orbitals is straightforward in general by any localization method. It is shown that by using Boys' method the localized virtual orbitals are spatially well separated and transferable not only in minimal basis sets.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 42
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 38 (1990), S. 231-238 
    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: Cis-trans photoisomerization of ethylene, some of its methyl and fluoro derivatives, methaniminium, and aminoborane was studied and twisted biradical geometries of these molecules in So, S1, and S2 states were optimized using the half-electron version of the MNDO method with configuration interaction. The results are quite satisfactory, in good agreement with available ab initio data.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 43
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 38 (1990), S. 279-282 
    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: New possibilities of the spin-extended Hartree-Fock method in determining the sequence of energy levels are analyzed and demonstrated by the example of some oxygen-contained compounds.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 44
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 38 (1990), S. 395-417 
    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 one-electron density matrix (DM) of crystalline systems is discussed, especially concerning its longrange behavior; reference is made throughout to systems treated at a Hartree-Fock-LCAO-SCF level of approximation. The analysis is performed on the assumption of generally smooth behavior of eigenvalues and eigenvectors in k (reciprocal) space, so that they can be expressed by means of a truncated Fourier expansion. This assumption allows us to obtain analytic approximations for the DM, on the basis of the information collected at a few, suitably selected sampling k points. It is therefore possible at the same time to discuss the influence of structural parameters (dimensionality of the system, existence and shape of the Fermi surface, structure of the chemical bonds) and to set up a computational scheme that is general and simple enough.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 45
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 38 (1990), S. 461-486 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: This study is a unified approach to quantum theories of polyacen carcinogenesis. Part I discusses the M, L, and B regions theory. Although the M region of polyacens is much less reactive than is the K region, the chemical reactivity of these two regions parallels each other. Consequently, the K-L Pullman's theory may be reformulated by replacing the K region by the M region. The M-L regions theory improves all the quantum structure-carcinogenic activity relationships obtained previously in the K-L framework. Moreover, it would appear that in these correlations, the most important role is played by nonconcerted electrophilic reactions. We suggest that the M-L modified Pullman's theory and the Bay (B) region theory, proposed by Jerina et al., are related to different steps of the metabolic activation mechanism leading to ultimate carcinogen: the first step for the Pullman's theory and the carbocation step for the theory of the Bay region. We have termed the “M, L and B regions theory” as this unified approach to the problem of polyacens carcinogenesis.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 46
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 38 (1990) 
    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
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 47
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 38 (1990), S. 501-520 
    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 role, and limitations, of the fundamental physical quantities used in our current system of dosimetry for the protection of individuals against the hazardous effects of ionizing radiation is discussed briefly. A major limitation is the inability to correlate biological data, in a unified way, as a function of linear energy transfer with the consequent necessity for quality factors.From consideration of the various interaction processes undergone by charged particles in the equilibrium slowing down spectra generated by the incident radiation field, it is shown that good correlation of biological effects, for all radiation types, can be achieved in terms of linear primary ionization. The implication is that delta-ray effects play at most a very minor role, at moderate fluences, and that, consequently, the absorbed dose is an unsuitable parameter for describing radiation effects. Structure in the radiosensitive targets is observed to have a critical dimension of about 2 nm. It occurs only when double-stranded DNA is present and the magnitude of the inactivation probability is consistent with double-stranded breaks being the significant lesion. Calculation is made of the yield of lesions as a function of the mean free path for primary ionization.Differential spectra of radiation quality are obtained for monoenergetic electrons (0.2 keV to 30 MeV); for characteristic X-rays from carbon, aluminium, neon, potassium, copper, silver, and tungsten; for 50 kV X-rays, 250 kV X-rays, 241Am, 137Cs, and 60Co gamma rays; and for neutrons with energies between 0.1 and 50 MeV. Damage by electrons is shown to be predominant at the ends of their tracks between 50 and 200 eV, whereas this is not so for the proton recoil spectrum generated by neutrons above 1 MeV.Proposals are made for a unified system of dosimetry that is independent of radiation type and that obviates the need for quality factors. The method is thought to be of general applicability to irradiations by nuclides incorporated into mammalian cells, by ingested emitters, and by external sources.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 48
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 38 (1990), S. 597-605 
    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 a way of partitioning of Mulliken overlap populations, the hybrid orbitals of central atoms and ligands are obtained by the CNDO method. The dipole moments of some hybrids are calculated using the hybrid orbitals obtained, and they are mostly in accordance with experimental values. In addition, overlap integrals may be decomposed into components, and then σ, π, and δ hybrid orbitals can be obtained.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 49
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 38 (1990), S. 611-611 
    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
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 50
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 38 (1990), S. 653-664 
    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: Five energy hypersurfaces of the most examined pericyclic reactions have been investigated by using ab initio SCF, CASSCF, and the semiempirical AM1 methods. The systems are H4, H6, C3H6, C4H4, and C3OH4. Stationary points and their sets of harmonic vibrational frequencies have been calculated by means of analytical gradient techniques in the frameworks of the respective approaches. ZPE corrected energy barriers are based on single-point calculations including dynamical correlation corrections by CAS-CI(SD)+DC, CASCEPA, or MP2.
    Additional Material: 6 Tab.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 51
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 38 (1990) 
    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
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 52
    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 order to understand the interaction mode of benzodiazepine ligands with their peripheral binding sites, the structural and electronic properties of a benzodiazepine Ro 5-4864, Alpidem, PK 11195, and some analogs are characterized at the ab initio molecular orbital level. Conformational and electronic data, with a particular emphasis on electrostatic aspects, i.e., molecular electrostatic potentials, Mulliken atomic charges, and potential-derived charges, are used as input within molecular superimpositions to elaborate the pharmacophoric elements for the peripheral benzodiazepine ligands. A putative three-dimensional (3-D) steric and electronic model is proposed.
    Additional Material: 11 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 53
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 38 (1990), S. 27-34 
    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 molecular transform is an alternate means of considering numerical representations of molecules in a manner designed to generate indices that can be related to structural and physiochemical parameters. The literature has shown that the transform, actually the Fourier transform, is operable on representations such as Cartesian coordinates or graphically derived depictious reflected by adjacency or distance matrices. The resulting curve may be used to give a binary index of the molecule or integrated to give an area-related index; either of these indices may be used as a correlation parameter in structure-activity studies. In this instance the individual bond distance matrices of a series of structurally diverse compounds served as input for a transform program. The derived index was then used to correlate both physical property and pharmacological activity indices for the series; correlation coefficients were comparable to those reported for the valence molecular connectivity parameter of Kier and Hall. The study also showed that lower correlation coefficients resulted when the index was based on the transform of hydrogen-suppressed structures.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 54
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 38 (1990), S. 263-276 
    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 algorithm for locating stationary points corresponding to local minima and transition states on potential energy surfaces is further analyzed. This method utilizes local gradient and Hessian (i.e., first and second energy derivative) information to generate a series of “steps” that are followed to the desired stationary point. By designing the step sequence to move energetically downhill in all coordinates, local minima can be found. By stepping uphill along one local eigenmode of the Hessian while minimizing the energy along all other modes, one locates transition states. Key elements of this development are more efficient parameterization of the step vector in terms of quantities that permit the direction (i.e., uphill or downhill), and length of the step to be carefully controlled, and implementation of the ability to explore “side channels” as attractive options occur.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 55
    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 HeI photoelectron (PE) spectra of No,No-dimethyl-monothiooxamide (1,) its analogue Ns,Ns-dimethylmonothiooxamide (2), dithiooxamide (3), N,N′-dimethyldithiooxamide (4), and N,N,N′,N′-tetramethyldithiooxamide (5) are presented. The results of CNDO/2 calculations, the PE spectra of the related compounds acetamide, thioacetamide, thiourea, and their methyl derivatives, and HeI/HeII intensity considerations are used to assign the spectra.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 56
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 38 (1990), S. 851-857 
    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 describe our implementation of geometry optimization techniques within the linear combination of Gaussian-type orbitals (LCGTO) approach to local-density functional theory. The algorithm for geometry optimization is based on the evaluation of the gradient of the total energy with respect to internal coordinates within the local-density functional scheme. We present optimization results for a range of small molecules which serve as test cases for our approach.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 57
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 38 (1990), S. 881-889 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 58
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 38 (1990), S. 893-893 
    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
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 59
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 38 (1990), S. 531-547 
    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 review the nature of the problem in the framework of Rayleigh-Schrödinger perturbation theory (the polarization approximation) considering explicitly two examples: the interaction of two hydrogen atoms and the interaction of Li with H. We show, in agreement with the work of Claverie and of Morgan and Simon, that the LiH problem is dramatically different from the H2 problem. In particular, the physical states of LiH are higher in energy than an infinite number of discrete, unphysical states and they are buried in a continuum of unbound, unphysical states, which starts well below the lowest physical state. Claverie has shown that the perturbation expansion, under these circumstances, is likely to converge to an unphysical state of lower energy than the physical ground state, if it converges at all. We review, also, the application of two classes of exchange perturbation theory to LiH and larger systems. We show that the spectra of three Eisenschitz-London (EL) class, exchange perturbation theories have no continuum of unphysical states overlaying the physical states and no discrete, unphysical states below the lowest physical state. In contrast, the spectra of two Hirschfelder-Silbey class theories differ hardly at all from that found with the polarization approximation. Not one of the EL class of perturbation theories, however, eliminates all of the discrete unphysical states. The best one establishes a one-to-one correspondence between the lowest energy states of the unperturbed and perturbed Hamiltonians, and a one-to-two correspondence for the higher states. We suggest that the EL class perturbation theories would be good starting points for the development of more effective perturbation theories for intermolecular interactions.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 60
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 38 (1990), S. 585-591 
    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: Electron propagator calculations of Sc and Ti ionization energies employing contractions based on atomic natural orbitals reveal the soundness of this approach for choosing basis sets. Errors in total energies greatly exceed those for ionization energies, where contraction errors are reduced to less than 1 mhartree. Systematic improvements involve retention of natural orbitals with lower occupation numbers and augmentation with diffuse and polarization functions.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 61
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 38 (1990), S. 633-644 
    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: Computation is carried out by the motion of the state of a dynamical system. This description unites digital and “neural network” computation. The use of an energy function to understand and to program batch mode computation on feedback networks is reviewed. Recognizing words in continuous speech illustrates the use of a compound network to solve a real-world problem where data arrive continuously over time. A new tool, a Lagrangian formulation, is introduced for studying networks which oscillate, and as a means for formulating problems which need to optimize functional integrals.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 62
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 38 (1990), S. 681-682 
    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
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 63
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 38 (1990), S. 717-719 
    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
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 64
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 38 (1990), S. 701-706 
    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: Floating spherical Gaussian basis sets are systematically expanded for a series of small molecules: methane, ammonia, ethane, and acetylene. Localized (nonorthogonal) molecular orbitals are each constructed as a linear combination of up to five functions of the form exp [- (r - R)2/ρ2], where the size ρ and the position R of each function is optimized according to the variation principle. Basis sets are obtained for the C and N cores, the C —; H and N — H bonds, the N lone pair, and the C — C and C—C bonds. Only three to five fully optimized functions are required to describe the main features of each bond orbital, including the negative lobes in the wavefunctions at the heavy atoms and the local maximum in the electron density at the hydrogen atoms. The energies obtained with three basis functions for the core orbitals are intermediate between the results of RHF-SCF calculations with STO-3G and 3-21G basis sets.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 65
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 38 (1990), S. 753-765 
    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 provide a numerical test of a new approach to calculating approximate interatomic interaction energies based on partial antisymmetry (PA) [Adams, Chem. Phys. Lett. 68, 511 (1979)]. We use spin-coupled products of single determinant atomic wave functions to approximate a particular primitive wave function of the diatomic. Three methods are used: (1) the conventional full antisymmetry (FA) approach, in which the primitive wave function is antisymmetrized and the difference of expectation values of the total energies of the diatomic and atomic systems is calculated, (2) the PA approach, in which only some of the terms of the antisymmetrizer are applied to the primitive wave function, and the energy expressions are simplified based on approximations to the PA theorem [Adams, op. cit.], and (3) a hybrid approach based on a combination of assumptions from the first two approaches, which is comparable to the work of Dacre and McWeeny [Proc. Roy. Soc. London A317, 435 (1970)]. Results are compared with accurate potential curves from the literature. Interaction energies were calculated for the X 1Σ+g states of Ne2, Li2, and Na2, the X 1Σ+ states of LiNa and LiF, the x 3Σ+u states of Li2 and Na2, x 7Σ+u, and x 3Σ+ LiNa at several internuclear distances. In all cases but Ne2, the PA and FA interaction energies are much closer to each other than is either to the accurate reference values. In these cases there is thus no significant penalty exacted for the use of PA over FA, even though it is easier to use. By conventional reasoning, neither the PA nor the Dacre-McWeeny approaches should work at short range or for binding molecules, because they truncate expansions of the antisymmetrizer in the energy expression. Our results provide counter examples to change that expectation, thus providing additional evidence in support of an approximate approach based on the PA theorem.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 66
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 38 (1990), S. 821-833 
    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: When a molecular solute is immersed in a polar and polarizable solvent, the electronic wave function of the solute system is altered compared to its vacuum value; the solute electronic structure is thus solvent-dependent. Further, the wave function will be altered depending upon whether the polarization of the solvent is or is not in equilibrium with the solute charge distribution. More precisely, while the solvent electronic polarization should be in equilibrium with the solute electronic wave function, the much more sluggish solvent orientational polarization need not be. We call this last situation “non-equilibrium solvation.” We outline a nonlinear Schrödinger equation approach to these issues. The nonlinearity arises from the self-consistent aspect that the solute electronic Hamiltonian depends on the solvent electronic polarization which is induced by the solute charge distribution. We illustrate the predictions of the theory for electron transfer reactions, ionic dissociations, and solvation dynamics in polar solvents. Special features of interest include activation barriers that differ markedly from standard predictions, and novel solvent dynamical features.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 67
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 38 (1990), S. 843-850 
    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: Previous energy-based criteria for aromaticity developed from one electron eigenvalues (using methods ranging from Huckel to ab initio calculations) have not correlated well with experimentally derived criteria such as χ⊥nlcl or chemical reactivity data, and are particularly poor for heteroaromatic compounds. Previous work has shown that criteria derived from the lowest π molecular orbitals of heteroaromatic compounds correlate well with χ⊥nlcl and chemical reactivity, prompting us to modify Kollmar's procedure for determining aromatic stabilization energies by localizing the lowest π orbital rather than the entire π bonding manifold. This modified procedure was implemented with both the natural (NLMO) and Boys orbital localization methods, and was applied to a set of ten five-membered ring heteroaromatics and to pyridine and its diazine derivatives. The new criterion ΔπL correlated well with χ⊥nlcl (R2 = 0.86 (NLMO); R2 = 0.92 (Boys)) for five-membered rings, and with theoretical measures of aromaticity for both sets of heteroaromatics. The Boys procedure gave better overall correlations and was markedly superior for pyrazole and pyridazine.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 68
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 38 (1990), S. 115-117 
    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
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 69
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 38 (1990), S. 149-161 
    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 influence of the geometry on the specifics of the electronic structure of Li6 clusters is studied in detail, since planar and three-dimensional lithium hexamers are found to be of comparable stability. The ab initio CI investigation of the Li6 isomers yields almost degenerate lowest singlet and triplet states for certain cluster geometries. Simple criteria for the energy gap between the lowest triplet and singlet state are derived, and their applicability is demonstrated.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 70
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 38 (1990), S. 321-327 
    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 method of quasi-classical trajectories on an LEPS hypersurface was used for studying the influence of the exchange of one or both of the hydrogen atoms for deuterium in the reaction H1 + H2Br. As expected, the reaction cross sections of the exchange and abstraction reactions were found to increase if H1 was replaced by D and decrease if H2 was replaced by deuterium. A similar change in the reaction cross sections have also been observed for vibrationally excited reactants. The distribution of vibrational (rotational) energy is related to the ωe (Be) values of the respective reactants and products.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 71
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 38 (1990), S. 339-350 
    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 three-dimensional potential energy surface for the 2A′ ground state of the system (Ne—H2)+ (2Σ+ in collinear geometry) has been calculated at SCF and CEPA levels. This surface describes the abstraction reaction \documentclass{article}\pagestyle{empty}\begin{document}$$ {\rm Ne} + {\rm H}^ + _2 \to {\rm NeH}^{\rm + } + {\rm H}, $$\end{document} which is endoergic by 0.57 eV (ΔH00) and has been studied recently by different experimental groups at low collision energies. Our CEPA calculations yield an endoergicity of 0.55 eV (ΔH00). The 2A′ surface has a minimum at collinear geometry with RNe - H = 2.29 a0 and RH—H = 2.08 a0 and a well depth of 0.49 eV relative to Ne + H+2. The effects of electron correlation on the shape of the surface and on the well depth are discussed.An analytic fit of the collinear part of the surface has been constructed based on Simon's proposal of using polynomials in the coordinates (R—Re)/R instead of (R—Re). The fitted potential is used for quantum mechanical scattering calculations with the finite element method (FEM). Preliminary results for reaction probabilities for H+2 in different vibrationally excited states are given and compared to the experimental results.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 72
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 38 (1990), S. 389-394 
    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 suggested formalism of the local symmetricized orbitals in conjunction with the selection technique for independent blocks of integrals in an original basis is used for a construction of multielectron Hamiltonian matrix elements in the symmetry orbital basis. The optimal molecular electronic structure calculation algorithm with the Hartree-Fock-Roothaan method in the symmetricized basis was obtained as a result. The minimal number of fundamentally distinguished (symmetry attributed) elements both in original and in symmetricized basis is used in the calculations.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 73
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 37 (1990), S. 205-205 
    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
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 74
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 37 (1990) 
    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
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 75
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 37 (1990), S. 249-256 
    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 paper is aimed at differentiability of electronic wave functions, with respect to parametric variables, in the presence of electronic degeneracy. An analysis is made of a wave function, constructed so that it has the largest domain of parameter space in which it is differentiable, with the help of Berry's formula for the geometric phase. In particular, the electronic wave functions, in presence of a double degeneracy in two- and three-dimensional parameter spaces, are studied in detail. It was found that the three-parameter-dependent wave function is differentiable everywhere except along an axis starting from the degenerate point where it is discontinuous. The two-parameter-dependent wave function is differentiable everywhere except at the degenerate point where it is disocontinuous. These singularities are expected to have consequences on wave functions having parametric variables as arguments.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 76
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 37 (1990), S. 271-289 
    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 carried out an ab initio STO-5G computational analysis of the electrostatic potentials of four structural analogues of the highly toxic 2,3,7,8-tetrachlorodibenzo-p-dioxin (TCDD) and four related aromatic systems benzo[a]pyrene, benz[a]anthracene, and two isomeric benzoflavones. These systems, to varying degrees, induce aryl hydrocarbon hydroxylase activity and are believed to interact with the same cytosolic receptor in initiating their biochemical responses. Our present results for the TCDD analogues support and have allowed us to further qualify our early observations regarding factors which are linked to high biological activities in the dibenzo-p-dioxins and structurally similar systems. We find that a high degree of activity appears to require nonoverlapping negative potentials above all or most of the lateral regions, with an observed optimum range of magnitudes. In systems with central oxygens, it is required that the negative oxygen potentials be small and weak; however, oxygen negative regions in the molecule are not necessary for high activity. The observed differences between the potential patterns of the four aromatic systems and those of TCDD and its active analogues may reflect an inherent dissimilarity in the nature of their interactions with the cytosolic receptor. That the carbonyl oxygen negative potential of 7,8-benzoflavone is significantly more negative than its isomer's supports earlier speculation concerning the former's more effective inhibiting effects on metabolic oxidation.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 77
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 37 (1990), S. 167-196 
    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 structures of undoped and doped copper oxides and other related oxides are investigated on the basis of the N-band Hubbard models. The Hubbard Hamiltonians for clusters of transition metal oxides are exactly diagonalized by the full valence-bond (VB) configuration interaction (CI) method in order to elucidate populations of doped holes, electronic excitation energies, etc. Possible mechanisms of the high-Tc superconductivity for oxide superconductors are discussed on the basis of the calculated results, together with available experiments. The analysis of correlation and spin correlation effects on doped copper oxides indicates theoretical possibilities of new models for organic and organometallic magnetic conductors and superconductors. Organic and organometallic analogs to copper oxides are therefore proposed on the basis of these results.
    Additional Material: 17 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 78
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 37 (1990), S. 221-240 
    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: Oscillator strengths for transitions involving levels of three spectral series, 3s2 1S → 3snp1P0, 3s3p 1P0 → 3snd 1D, and 3s3p 1P0 → 3sns 1S, have been computed and analyzed for several ions of the MgI isoelectronic sequence (MgI-TiXI). The quantum defect orbital (QDO) formalism has been used throughout, and the results are comparable to those of more complex theoretical procedures.
    Additional Material: 15 Tab.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 79
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 37 (1990) 
    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
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 80
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 37 (1990), S. 747-752 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A method is presented for obtaining rapidly convergent upper and lower bounds to the eigenvalues of the Schrödinger equation for one-dimensional and central-field models. The logarithmic derivative of the wave function is written as a Padé approximant and the bounds are obtained by simply counting the real zeroes of the denominator.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 81
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 37 (1990), S. 317-317 
    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
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 82
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 37 (1990), S. 349-371 
    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 historical account is given of the part played by the author in the development of PPP theory in the early 1950s.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 83
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 37 (1990), S. 415-422 
    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 idea of interpreting the semiempirical MO theories from a constrained variational point of view is explored. A density-based approach is developed for calibrating the parameters of useful semiempirical Hamiltonians of molecular electronic structure theory. Results of some numerical experiments with model Hamiltonians of constrained variational origin are reported.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 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: Based on the completely optimized S0, S1, and S2 molecular geometries of azulene, the vibronic structure of the S1 ← S0 absorption as well as of the S1 → S0, S2 → S1, and S2 → S0 fluorescences is investigated theoretically within the adiabatic approximation. By means of theory-experiment comparisons, the influence of non-Condon terms and of the Dushinsky effect on the vibronic structure of azulene spectral behavior is discussed. Typical for the S1 ← S0 absorption and the S1 → S0 fluorescence are vibronic transition moment contributions of Condon type, whereas the interpretation of azulene S2 → S1 and S2 → S0 fluorescences is successful only within the scope of the Herzberg-Teller approach by taking into account vibronic coupling terms and, additionally, the Dushinsky effect in the latter case. An analysis of the relevant vibrational modes is given.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 85
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 38 (1990) 
    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
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 86
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 38 (1990), S. 99-114 
    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
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 87
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 38 (1990), S. 129-138 
    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 polymerization mechanism of tetramethylenes was reinvestigated under inclusion of solvent effects. The approach of a methanol molecule to a borderline diradical, a typical diradical, and a typical zwitterion was studied by a valence, charge, and dipole moment analysis of SINDO1 calculations. Whereas the solvent molecule has no effect on the character of the zwitterion, the borderline diradical was found to switch to a zwitterion at the approach of the methanol molecule if the distance between the donor carbon and the methanol oxygen is below 2 Å. A similar switch of character was observed for the typical diradical at CO distances below 1.5 Å. From energy considerations it is concluded that borderline diradicals can follow a zwitterionic polymerization mechanism in polar solvents, whereas typical diradicals are much less likely to do so.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 88
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 38 (1990), S. 163-171 
    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 describe a package of some IBM PC programs that may find application in computer-aided molecular design. PCGEOM constructs and visualizes molecular models from bond lengths, bond angles, and dihedral angles, from Cartesian coordinates, or from stored fragments. It may prepare output files to be used as input for other programs, like CNDOB (conventional CNDO/2) or PCMEP using the bond increment (BI) method for the calculation of molecular electrostatic potentials. PCPROT is in preparation and will use Protein Data Bank coordinates to visualize and manipulate protein molecular models. Starting from these, it will calculate electrostatic potentials using the BI method and/or monopoles adjusted to reproduce ab initio values for amino acid residues. FSCF is based on a CNDO-type approximation and uses strictly localized molecular orbitals in order to partition large molecules into a central fragment, a polarizable region, and a fully transferable environment. The partition allows one to handle relatively large systems with up to 200 atoms. To illustrate applications, we present estimation of relative inhibitory potencies of a series of substituted triazines on chicken liver dihydrofolate reductase.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 89
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 38 (1990), S. 209-213 
    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 possible role of the nonlinear coupling on the character of the dynamics of particle transfer process is investigated. The analysis and solutions of the kinetic equation indicate that nonlinear coupling causes symmetry breaking of particle transfer potential and determines possible equilibrium structure of the system. Dissipative coupling characterizes the rate of the system to reach thermodynamic equilibrium and along with nonlinear coupling and parameters of the system determines in a unique way the resulting equilibrium structure of the system.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 90
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 38 (1990), S. 239-244 
    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 local electronic-state density in β-cristobalite in the empirical tight-binding approximation has been calculated by the recursion method. In particular, silicon clusters have been considered in β-cristobalite containing up to three coordination spheres of silicon atoms.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 91
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 38 (1990), S. 297-309 
    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 new form of the generalized master equation for electronic excitation transfer in a partially disordered polymer chain was derived. Within this equation, in order to differentiate the transfer in ordered parts of the partially disordered polymer chain, we decomposed the memory function of electronic excitation into several parts. These parts are memory functions associated with various types of subdynamics of electronic excitation. The partially disordered polymer chain where the disorder is caused by conformational defects is discussed.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 92
    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: Extended Hückel band calculations, frontier crystal orbital analysis, and degenerate-level perturbation theory are used to evaluate the effect inclusion of bulk-layer interactions has on the relative stabilities of ordered overlayers. Five patterns of hydrogen atoms chemisorbed on unreconstructed graphite (11% coverage) are examined for the Bernal (ABABAB…) and registered (AAA…) three-dimensional stackings. The single-layer two-dimensional approximation for graphite is found not to be entirely satisfactory for the type of chemisorption pattern stability questions addressed in this paper.
    Additional Material: 10 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 93
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 38 (1990), S. 867-867 
    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
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 94
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 38 (1990), S. 623-640 
    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 new formalism has been developed in order to evaluate intermolecular interaction energies for organometallic complexes including electrostatic, polarization, and orbital contributions based on extended Hückel molecular orbital (EHMO) theory. The electrostatic interaction is evaluated using (i) a multipolar expansion of EHMO charge density, or (ii) by calculating directly the electrostatic integrals in the basis of atomic orbitals. The polarization effects are evaluated by introducing a perturbation into the Hamiltonian. The orbital interaction is calculated by considering a supermolecule made of the organometallic substrate and a model electrophile or nucleophile. To provide the shortest possible response time on an interactive computer graphics facility, this model should require the minimum amount of computer time, which explains why approximate procedures are used to evaluate the dominant contributions to the interaction energies. Preliminary results show that these interaction energies lead to reaction potentials in good agreement with experiment for a broad series of nucleophilic and electrophilic addition or substitution reactions involving organometallic complexes. In addition, it is shown that the method can easily be extended for the calculation of solvent effects. To this end, developments considering the supermolecule surrounded by a polarizable continuum are in progress.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 95
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 38 (1990), S. 419-433 
    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 one-electron density matrix (DM) of a number of crystalline systems - lithium, graphite, boron nitride, silicon, and beryllium - are considered here, as resulting from Hartree-Fock-SCF-LCAO calculations. The influence of structural and computational parameters is discussed. It is shown in particular why the structure of chemical bonds in semiconductors leads to an oscillating long-range behavior of the DM, similar to that observed in metals, where these oscillations are related to the very existence of a Fermi surface. Concerning computational parameters, the influence of the density of sampling k points and of basis set on the calculated DM is considered; it is shown that the choice of the basis set is not a very critical one as far as the DM range is concerned. Some critical aspects of the interrelation between DM range and exchange part of the Fock Hamiltonian are analyzed.
    Additional Material: 12 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 96
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 38 (1990), S. 497-497 
    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
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 97
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 38 (1990), S. 521-531 
    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: Semiempirical computations were carried out to determine the tunneling rates in the case of coupled motion of two protons along the reaction coordinate. The following molecular systems were studied for medium intermolecular distances (A - B = 2.72 or 2.75 Å); +AH - BH - A, where A was NH3 or H2O and BH was HF or H2O. In the cases where the bridge was HF, solvation was modeled with just one water molecule attached to each side of the perpendicular axis through HF at 2.75 Å. Coupled motion of three protons was also included in the case of H3O - H2O - H2O - H2O.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 98
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 38 (1990), S. 559-572 
    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 generating function approach based on molecular orbital graph theory is presented that provides a straightforward way of obtaining the secular polynomials and energy bands for repeated unit systems from polynomial recurrence expressions. The possibility of obtaining the analytical energy-level spectrum of the system can also be predicted. These results are then used to discuss the vibrational problems of finite chain systems with single- and double-component lattices. It seems to be the first report describing the vibrational states of an (AB)N chain.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 99
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 38 (1990), S. 608-608 
    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
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 100
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 38 (1990), S. 613-613 
    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
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
Close ⊗
This website uses cookies and the analysis tool Matomo. More information can be found here...