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  • 1990-1994  (2,271)
  • 1925-1929
  • Atomic, Molecular and Optical Physics  (1,617)
  • Immunohistochemistry  (654)
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Year
  • 101
    ISSN: 1432-0878
    Keywords: NADPH diaphorase ; Nitric oxide synthase ; Nervous system, central ; Nervous system, peripheral ; Immunohistochemistry ; Helix aspersa (Mollusca)
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Abstract Enzyme histochemistry and immunocytochemistry were used to determine the distribution of neurons in the snail Helix aspersa which exhibited nicotinamide adenine dinucleotide phosphate (NADPH) diaphorase activity and/or immunoreactivity to nitric oxide synthase (NOS). NADPH diaphorase-positive cells and fibres were distributed extensively throughout the central and peripheral nervous system. NADPH diaphorase-positive fibres were present in all neuropil regions of the central and peripheral ganglia, in the major interganglionic connectives and in peripheral nerve roots. NADPH diaphorase-positive cell bodies were found consistently in the eyes, the lips, the tentacular ganglia and the procerebral lobes of the cerebral ganglia; staining of cell bodies elsewhere in the nervous system was capricious. The distribution of NOS-like immunoreactivity differed markedly from that of NADPH diaphorase activity. Small clusters of cells which exhibited NOS-like immunoreactivity were present in the cerebral and pedal ganglia; fibres which exhibited NOS-like immunoreactivity were present in restricted regions of the neuropil of the central ganglia. The disjunct distributions of NADPH diaphorase activity and NOS-like immunoreactivity in the neurvous system of Helix suggest that the properties of neuronal NOS in molluscs may differ sigificantly from those described previously for vertebrate animals.
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  • 102
    ISSN: 1432-0878
    Keywords: Key words: Chromogranins ; Serotonin ; Amylin ; Regulatory peptides ; Gut ; Monoclonal antibodies ; Immunohistochemistry ; Rana esculenta (Anura)
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Abstract. Novel monoclonal antibodies to human chromogranin A (CgA) and chromogranin B (CgB) were used to investigate the presence of immunoreactive (-IR) elements in the alimentary tract of the green frog Rana esculenta. Numerous CgA-IR and a few CgB-IR endocrine cells were found within the gut mucosa, from the oesophagus to the cloaca, with some local differences in density. Co-localization studies demonstrated that they were co-stored in almost all the serotonin-IR, the amylin-IR or islet amyloid polypeptide-IR cells and in the peptide tyrosine tyrosine-IR cells located proximal to the pylorus, but not in those located in more caudal tracts. No other co-localization was demonstrated; substances investigated included somatostatin, substance P, gastrin/cholecystokinin, glucagon, glycentin, bombesin, secretin and neurotensin. CgA-IR and CgB-IR cells nearly always displayed argyrophilia with the Grimelius silver method
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  • 103
    Electronic Resource
    Electronic Resource
    Springer
    Cell & tissue research 277 (1994), S. 457-464 
    ISSN: 1432-0878
    Keywords: Key words: Mammary-derived growth inhibitor ; Fatty acid-binding proteins ; Differentiation ; Vascularization ; Immunohistochemistry ; Immunocytochemistry ; Mammary gland ; Cow
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Abstract. Mammary-derived growth inhibitor (MDGI) has previously been localized in the mammary parenchyma, dependent on the stage of differentiation of the mammary gland. Here, we have elucidated the distribution of MDGI in the mammary stroma by a combined immunohisto- and cytochemical analysis with antibodies raised against MDGI. Distinct staining of capillary endothelial cells has been revealed. Although its subcellular distribution resembles former observations in secretory epithelial cells, the expression of MDGI in capillary endothelial cells clearly precedes that in secretory epithelial cells. On the other hand, no endothelial MDGI staining has been detected in bovine heart, which contains a fatty acid-binding protein almost identical to MDGI. The localization of MDGI in the mammary capillary endothelium is discussed in terms of its possible involvement in the intracellular transport of hydrophobic ligands or in the regulation of endothelial cell proliferation.
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  • 104
    ISSN: 1615-2573
    Keywords: Cardiac annexin V ; Ischemic myocardium ; Immunohistochemistry ; Rat Langendorff method
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary We isolated and purified 35kDa protein from the myocardium of the beagle dog and identified it to be annexin V from partial amino acid sequence determination. It was confirmed that anticanine cardiac annexin V rabbit polyclonal antibody, which was produced using the 35 kDa protein, cross-reacts with annexin V of the myocardium, lung, liver, kidney, and brain of the rat. The localization of cardiac annexin V and the effect of ischemia for 30–180 min in the rat were immunohistochemically studied with the use of the Langendorff perfusion heart. In the normal myocardium, annexin V, accompanied by cross-striation, was observed throughout the cell. In ischemia of 30 min, extracellular leakage of annexin V was observed with uneven staining in the cytoplasm. When the ischemic time exceeded 60 min, annexin V was observed in the cell membrane with a decrease of annexin V in the cytoplasm. Also, extracellular leakage of annexin V was observed prominently. In ischemia for 180 min, almost all the annexin V in the cytoplasm disappeared. These results suggest that the level of ischemia can be estimated from the changes in localization of annexin V.
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  • 105
    Electronic Resource
    Electronic Resource
    Springer
    Cell & tissue research 275 (1994), S. 143-156 
    ISSN: 1432-0878
    Keywords: Larynx ; Trachea ; Endocrine cells ; Neuroepithelial bodies ; Immunohistochemistry ; Regulatory peptides ; Serotonin (5-HT) ; Golden hamster
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Abstract The ontogeny of protein gene product 9.5 (PGP 9.5), serotonin (5-HT), calcitonin gene-related peptide (CGRP), and calcitonin (CT) immunoreactivity was evaluated in small-granule endocrine cells of hamster laryngotracheal epithelium from fetal day 11 to adulthood. Two centrifugal (proximal-to-distal) patterns of differentiation occur. The first pattern begins during fetal life. Endocrine cells, single and clustered in groups (presumptive-or protoneuroepithelial bodies, pNEBs), initially colocalize immunostaining for PGP 9.5, 5-HT, and CGRP in the larynx and proximal 2/3 of the trachea on day 12 and spread to the caudal trachea on day 13.5-HT disappears fleetingly during the 24 h preceding birth; other-wise immunoreactivity for all three substances persists into adulthood. The clusters of endocrine cells survive beyond birth but are so diluted by expansion of the nonendocrine epithelium as to become inconspicuous. Since innervation was not actually observed, these clusters may persist as pNEBs, without developing connections to afferent or efferent nerve fibers. The second pattern concerns single small-granule cells stainable for CGRP but not for 5-HT. These cells first appear in the larynx and cartilaginous part of the cranial trachea on postnatal day 3, and in the middle and caudal trachea, on day 5. The cells increase in number on day 7. In adults, they predominate among endocrine cells of the cartilaginous region. A subset of these cells begins to co-express CT proximally on postnatal day 10, reaching the caudal end of the trachea by 3 weeks. A few elements of the older 5-HT-positive population may also become immunoreactive for CT in juvenile hamsters.
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  • 106
    ISSN: 1432-0878
    Keywords: FSH ; Immunohistochemistry ; Receptor mRNA ; In situ hybridization ; Sertoli cell ; Testis ; Human
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Abstract Testicular biopsies from 82 oligo-or azoospermic male patients were subjected to immunostaining using anti-human FSH antibodies. Histological evaluation showed normal spermatogenesis (nspg) in 7 (FSH: 2.7±0.7), mixed atrophy (ma) in 63 (FSH:5.3±0.5), and bilateral or unilateral Sertoli Cell Only syndrome (SCO) in 12 (FSH:21.7±3.5) patients. For the relationship between FSH values and testicular histology, see Bergmann et al. (1994). FSH immunoreactivity was found exclusively in Sertoli cells and in some interstitial cells. Seminiferous epithelium showing normal or impaired spermatogenesis displayed only weak immunoreactivity compared to intense immunoreaction, i.e. large and numerous vesicles in Sertoli cells of SCO tubules in biopsies showing mixed atrophy or SCO. In addition, h-FSH receptor mRNA was demonstrated by in situ hydridization using biotinylated cDNA antisense oligonucleotides. Hybridization signals were found within the seminiferous epithelium exclusively in Sertoli cell cytoplasm associated with normal spermatogenesis and in epithelia showing different signs of impairment, including SCO. It is concluded that: (1) Sertoli cells are the only cells within the seminiferous epithelium expressing FSH receptors; (2) the accumulation of FSH immunoreactivity in Sertoli cells of SCO tubules appears to be a sign of impaired Sertoli cell function.
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  • 107
    ISSN: 1432-0878
    Keywords: Adrenal ; Autonomic nervous system ; Schwann cells ; Tyrosine hydroxylase ; GAP-43 ; Electron microscopy ; Immunohistochemistry ; Rat (Wistar)
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Abstract We have localized at light and electron-microscopic level the growth-associated protein GAP-43 in adrenal gland using single and double labelling immunocytochemistry. Clusters of GAP-43-immunofluorescent chromaffin cells and many immunofluorescent fibres were observed in the medulla. GAP-43-immunoreactive fibres also formed a plexus under the capsule, crossed the cortex and ramified in the zona reticulata. Double labelled sections showed the coexpression of GAP-43 with a subpopulation of tyrosine hydroxylase-and of dopamine-β-hydroxylase-immunoreactive chromaffin cells. Dual colour immunofluorescence for GAP-43 and calcitonin gene-related peptide (CGRP) revealed that some of the GAP-43-immunoreactive fibres also express CGRP. Pre-embedding electron microscopy showed GAP-43 immunoreactivity associated with the plasma membranes and cytoplasm of noradrenaline-producing chromaffin cells, and with processes of nonmyelin-forming Schwann cells. Immunoreactive unmyelinated axons and terminals were also observed. The immunostained terminals made symmetrical synaptic contacts with chromaffin cells. Immunoreactive unmyelinated fibres and small terminals were present in the cortex. Our results show that GAP-43 is expressed in noradrenergic chromaffin cells and in various types of nerve fibres that innervate the adrenal. Likely origins for these fibres include preganglionic sympathetic fibres which innervate chromaffin cells, postganglionic sympathetic fibres in the cortex, and CGRP containing sensory fibres.
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  • 108
    ISSN: 1432-0878
    Keywords: FMRFamide ; ACEP-1 (Achatina cardio-excitatory peptide-1) ; Cardiac regulation ; Immunohistochemistry ; Achatina fulica (Mollusca)
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Abstract Immunohistochemical localization of two neuropeptides possibly involved in the regulation of cardiac activity in a pulmonate mollusc, Achatina fulica Férussac, was studied. On the ventral surface of the right cerebral ganglion, more than 50 neurons with diameters of 30–50 μm showed immunoreactivity to the antiserum of the neuropeptide FMRFamide. Many were also immunoreactive to an antiserum raised against Achatina cardio-excitatory peptide-1 (ACEP-1). Although FMRFamidelike immunoreactive neurons occurred in all components of the subesophageal ganglia, identifiable ACEP-1-like immunoreactive neurons were located only in the visceral ganglion and the right parietal ganglion. In the heart, FMRFamide- and ACEP-1-like immunoreactive fibers were restricted to the atrium and the aortic end of the ventricle, consistent with morphological observations of cardiac innervation. The present results suggest that FMRFamide-and ACEP-1-like peptides are involved in regulating the heart beat of this snail.
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  • 109
    ISSN: 1432-0878
    Keywords: Neurotoxins ; Immunohistochemistry ; Macrophages ; Dendritic reticulum cell ; B-cells ; Indoleamines ; NADPH oxidase ; Rat (Sprague Dawley)
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Abstract Antibodies to quinolinic acid were produced in rabbits with protein-conjugated and gold particle-adsorbed quinolinic acid. Quinolinic acid immunoreactivity was below detection limits in carbodiimide-fixed rat brain. In contrast, strong quinolinic acid immunoreactivity was observed in spleen cells with variable, complex morphology located predominantly in the periarterial lymphocyte sheaths. In the thymus, quinolinic acid immunoreactivity was observed in cells with variable morphology, located almost exclusively in the medulla. Lymph nodes and gut-associated lymphoid tissue contained many, strongly stained cells of similar complex morphology in perifollicular areas. Immunoreactivity in liver and lung was restricted to widely scattered, perivascular cells and alveolar cells respectively. Additional stained cells with complex morphology were observed in bronchus-associated lymphoid tissue, in skin, and in the lamina propria of intestinal villi. Follicles in all secondary lymphoid organs were diffusely stained, ranging from mildly to moderately immunoreactive in spleen, to intensely immunoreactive in gut-associated lymphoid tissue. These results suggest that quinolinic acid is an immune system-specific molecule. Two hypothetical schemes are proposed to account for high levels of quinolinic acid in specific cells of the immune system.
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  • 110
    ISSN: 1432-0878
    Keywords: Nervous system, insect ; Octopamine ; DUM neurons ; Immunohistochemistry ; Accessory glands ; Periplaneta americana (Insecta)
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Abstract The musculature of the mushroom-shaped accessory gland receives innervation from trunks 5C1 of the phallic nerves, which arise from the posterior part of the terminal abdominal ganglion of the male cockroach Periplaneta americana. Anterograde cobalt filling through trunks 5C1 with the subsequent precipitating procedure has shown the fine innervation of the accessory gland. By retrograde cobalt filling through the same trunks, different types of cells have been mapped in the terminal abdominal ganglion. About 25 dorsal unpaired median (DUM) neurons have been identified among them. About 36 octopamine-like immunoreactive DUM neurons with large somata have been characterized in whole-mount preparations of the terminal abdominal ganglion. The combination of the cobalt-filling technique with immunohistochemical mapping of cells suggests an octopaminergic innervation of the musculature of the accessory gland by DUM neurons.
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  • 111
    ISSN: 1432-0878
    Keywords: Eye ; Lens ; Development, ontogenetic ; αA-crystallin ; αB-crystallin ; Immunohistochemistry ; Human ; Rat (Wistar)
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Abstract The distribution of αA- and αB-crystallin in the developing lens of human (Carnegie stages 13 to 23) and rat embryos (embryonic days E11 to 18) was examined immunohistochemically. In a human embryo at stage 13, the lens placode was already immunoreactive to αB-crystallin, but not to αA-crystallin. At stage 15, the lens vesicle was intensely immunoreactive both to αA- and αB-crystallin. From stages 16 to 23, the lens epithelial cells and fiber cells were immunoreactive to αA- and αB-crystallin. In rat embryos, αA-crystallin appeared in the lens pit at E12, and αB-crystallin appeared in the elongating lens fiber cells at E14. From E15 to E18, the lens epithelial cells and fiber cells were immunoreactive to αA-crystallin. The lens fiber cells were also immunoreactive to αB-crystallin, but the epithelial cells were not. These findings suggest that αB-crystallin appears earlier than αA-crystallin in the human lens, but at a later period than αA-crystallin in the rat lens. αB-Crystallin was not detected in the epithelial cells of the rat lens, but was perisistently present in the epithelial cells of the human lens.
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  • 112
    Electronic Resource
    Electronic Resource
    Springer
    Cell & tissue research 276 (1994), S. 381-386 
    ISSN: 1432-0878
    Keywords: Gizzard ; Development, ontogenetic ; Muscle smooth ; Capillaries ; Immunohistochemistry ; Myosin ; Domestic fowl
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Abstract Antibodies to smooth muscle and non-muscle myosin allow the development of smooth muscle and its capillary system in the embryonic chicken gizzard to be followed by immunofluorescent techniques. Although smooth muscle development proceeds in a serosal to luminal direction, angiogenetic cell clusters develop independently at the luminal side close to the epithelial layer, and the presumptive capillaries invade the developing muscle in a luminal to serosal direction. The smooth muscle and non-muscle myosin heavy chains in this avian system cannot be separated by SDS polyacrylamide gel electrophoresis and do not show isoform specificity in immunoblotting, unlike the system found in mammals. Only two myosin heavy chains with Mr of 200 and 196 kDa were separable and considerable immunological cross-reactivity was found between the denatured myosin isoform heavy chains.
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  • 113
    Electronic Resource
    Electronic Resource
    Springer
    Cell & tissue research 276 (1994), S. 403-410 
    ISSN: 1432-0878
    Keywords: Sympathetic nervous system ; Enteric nervous system ; Noradrenaline ; Catecholamine histofluorescence ; Immunohistochemistry ; Pteropus poliocephalus, P. scapulatus (Chiroptera)
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Abstract The distribution of catecholamines in the small and large intestine of flying foxes (Pteropus spp.) was investigated using glyoxylic-acid-induced fluorescence and immunohistochemical staining of tyrosine hydroxylase and dopamine-β-hydroxylase. Dense networks of varicose axons stained by each of these methods supplied blood vessels, the mucosa and both submucous and myenteric ganglia, but were scarce in the circular and longitudinal muscle. The majority (〉90%) of submucous neuronal perikarya contained both enzymes and most of these also exhibited catecholamine fluorescence. Somata of similar staining characteristics were less common in the myenteric plexus, where single cells were found in only the minority of ganglia. All of the stained submucosal somata and mucosal axons contained vasoactive intestinal peptide, whereas catecholamine-containing axons that supplied the ganglia, external muscle and blood vessels did not. It is concluded that (1) there is dense catecholamine innervation of most tissues in the flyingfox intestine, similar to many other mammals, (2) mucosal axons originate from enteric catecholamine neurons, not found in other mammals, and (3) axons supplying the blood vessels and enteric ganglia are probably of sympathetic origin and can be distinguished from the intrinsic catecholamine-containing axons by their lack of vasoactive intestinal peptide. The roles and interactions of these two types of catecholamine innervation in the control of secretion and motility remain to be identified.
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  • 114
    ISSN: 1432-0878
    Keywords: Brain mapping ; GABA ; Immunohistochemistry ; Visual reflexes ; Salamanders, Pleurodeles waltli, Triturus alpestris (Urodela)
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Abstract The distribution of GABAergic neurons in brains of the family Salamandridae (Pleurodeles waltli, Triturus alpestris) has been investigated immunohistochemically with an antibody against gamma-aminobutyric acid (GABA). In adult animals, immunoreactive neurons, fibers, and terminals are abundantly labeled. In the telencephalon, pallial areas contain fewer GABAergic neurons and fibers than basal forebrain areas. The amygdalar complex and the habenulae have a complex pattern of GABA-immunoreactivity that is especially pronounced within the neuropil. The pretectal and basal optic systems are provided with GABAergic neurons, corroborating electrophysiological results. The dorsal thalamus and parts of the torus semicircularis are almost completely devoid of GABA-immunoreactive neurons. In the torus, magnocellular neurons known to project to the contralateral counterpart are distinctly GABA-immunoreactive. During ontogeny, GABAergic neurons arise early when the first reflexive movements occur after mechanical stimulation. At stage 28, cells are labeled initially near the nucleus of the medial longitudinal fasciculus, which is the first supraspinal tract to appear in ontogeny. At stage 30 (still before hatching), GABAergic neurons are found in the pretectum, immunoreactive neurons arising in the dorsal tegmentum slightly later. Both systems are known to mediate basic reflexes in gaze stabilization. The commissura posterior is GABAergic at early stages suggesting an important functional role in homonymous inhibition between both sides. Thus in salamanders, the neurotransmitter GABA displays a complex distribution, similar to that in other vertrebrates. This pattern emerges early in ontogeny.
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  • 115
    ISSN: 1432-0878
    Keywords: Subcommissural organ ; Reissner's fiber ; Secretory products ; Immunohistochemistry ; Development, phylogenetic ; Class-specific epitopes ; Dogfish, Scyliorhinus canicula (Elasmobranchii)
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Abstract We have raised antisera against extracts of the subcommissural organ (SCO) of the dogfish, Scyliorhinus canicula L. Brains of 2900 specimens were collected in acetone, and the region containing the SCO and posterior commissure was removed and extracted in three different media. Antisera against these crude extracts were raised in rats and rabbits. Sequential absorptions of the antisera with extracts from different regions of the dogfish brain were performed to eliminate unwanted antibodies. When used to immunostain sections of the whole central nervous system of the dogfish, these purified antisera reacted selectively with the SCO-Reissner's fiber complex. An antiserum against bovine Reissner's fiber was also used. The antisera against the dogfish SCO and bovine Reissner's fiber showed the same staining pattern in the SCO and the Reissner's fiber of the dogfish. For comparative purposes, the brains of 15 vertebrate species from all vertebrate classes were immunostained with both antisera. The anti-dogfish SCO serum reacted with the SCO of the dogfish and that of other phylogenetically related elasmobranch species. Neither the SCO of a primitive elasmobranch species, Heptranchias perlo, nor the SCO of the other classes of vertebrates reacted with the anti-dogfish SCO serum. However, the antiserum against bovine Reissner's fiber reacted with the SCO of all the investigated species. It is concluded that some epitopes (or compounds) in the secretory material of the SCO are class-specific, whereas others are conserved and are synthesized by the SCO in most vertebrate species.
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  • 116
    ISSN: 1432-0878
    Keywords: Enteric nervous system ; Submucosal plexuses ; Myenteric plexus ; Neuropeptides ; Immunohistochemistry ; Intestine, small ; Horse
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Abstract The architecture and neurochemistry of the enteric nervous system was studied by use of whole-mount preparations obtained by microdissection of the horse jejunum. A myenteric plexus and two plexuses within the submucosa were identified. The external submucosal plexus lying in the outermost region of the submucosa had both neural and vascular connections with the inner submucosal plexus situated closer to the mucosa. Counts of neurones stained for NADH-diaphorase demonstrated the wide variation in size, shape and neurone content of individual ganglia in both the external and internal submucosal plexuses. The average number of cells/ganglion was similar in each plexus (about 25 cells). Immunoreactivities for galanin, vasoactive intestinal peptide and neuropeptide Y were observed in nerve cell bodies and fibres of each of the plexuses. Immunoreactivity for substance P was extensive and strong in nerve fibres of all plexuses but was weaker in cell bodies of the submucosal neurones and absent in the cell bodies of the myenteric plexus. Comparative quantitative analysis of immunoreactive cell populations with total cell numbers (enzyme staining) was indicative of neuropeptide colocalization in the external submucosal plexus.
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  • 117
    ISSN: 1432-0878
    Keywords: Carotid body ; Chief cells ; Catecholamine ; Serotonin ; γ-Aminobutyric acid ; Immunohistochemistry ; Mouse (BALB/c)
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Abstract The immunohistochemical study revealed tyrosine hydroxylase (TH), dopamine β-hydroxylase (DBH), phenylethanolamine N-methyltransferase (PNMT), serotonin, glutamate decarboxylase (GAD) and γ-aminobutyric acid (GABA) immunoreactivities in the mouse carotid body. TH and DBH immunoreactivities were found in almost all chief cells and a few ganglion cells, and in relatively numerous varicose nerve fibers of the carotid body. The histofluorescence microscopy showed catecholamine fluorescence in almost all chief cells. However, no PNMT immunoreactivity was observed in the carotid body. Serotonin, GAD and GABA immunoreactivities were also seen in almost all chief cells of the carotid body. From combined immunohistochemistry and fluorescence histochemistry, catecholamine and serotonin or catecholamine and GABA were colocalized in almost all chief cells. Thus, these findings suggest that noradrenaline, serotonin and GABA may be synthesized and co-exist in almost all chief cells of the mouse carotid body and may play roles in chemoreceptive functions.
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  • 118
    Electronic Resource
    Electronic Resource
    Springer
    Cell & tissue research 278 (1994), S. 379-387 
    ISSN: 1432-0878
    Keywords: Key words: Enteric nervous system ; Immunohistochemistry ; 5-Hydroxytryptamine ; Colon ; Guinea-pig
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Abstract. The presence of 5-hydroxytryptamine in enteric neurons of the guinea-pig distal colon was demonstrated by immunohistochemistry and the projections of the neurons were determined. 5-Hydroxytryptamine-containing nerve cells were observed in the myenteric plexus but no reactive nerve cells were found in submucous ganglia. Varicose reactive nerve fibres were numerous in the ganglia of both the myenteric and submucous plexuses, but were infrequent in the longitudinal muscle, circular muscle, muscularis mucosae and mucosa. Reactivity also occurred in enterochromaffin cells. Lesion studies showed that the axons of myenteric neurons projected anally to provide innervation to the circular muscle and submucosa and to other more anally located myenteric ganglia. The results suggest that a major population of 5- hydroxytryptamine neurons in the colon is descending interneurons, most of which extend for 10 to 15 mm in the myenteric plexus and innervate both 5-hydroxytryptamine and non-5-hydroxytryptamine neurons.
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  • 119
    ISSN: 1432-0878
    Keywords: Macrophages ; Adrenal cortex ; Chromaffin cells ; Immunohistochemistry ; Human
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Abstract There is increasing evidence for an immune-adrenal interaction in which macrophages may play an important role. However, few data are available with respect to a human intra-adrenal macrophage system. In this study, we have investigated the density, distribution and phenotype of human adrenal macrophages using monoclonal antibodies. Macrophages are localized in all zones of the adrenal gland. These cells exhibit the phenotype of the phagocytotic macrophage compartment (CD11c+, KiM8+). At the ultrastructural level, macrophages are frequently attached to the endothelial wall, but also lie in direct contact with cortical and chromaffin cells. This investigation reveals the cellular basis for the possible role of macrophages in the local immune-neuroendocrine axis.
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  • 120
    Electronic Resource
    Electronic Resource
    Springer
    International journal of legal medicine 107 (1994), S. 69-76 
    ISSN: 1437-1596
    Keywords: Hypoxic/ischemic brain damage ; Immunohistochemistry ; Neurons ; Heat shock protein ; Glial cel ; Hypoxisch-ischämischer Hirnschaden ; Immunohistochemie ; Neuron ; Hitzeschock-Protein ; Gliazelle
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine , Law
    Description / Table of Contents: Zusammenfassung Eine neuropathologische Studie von 41 forensischen Autopsie-Fällen mit hypoxischen/ischämischen Hirnschäden wurde durchgeführt, um das 70-kDA Hitzeschock-Protein (hsp70) und den Zustand der Gliazellen zu untersuchen. In Fällen, in denen der hypoxisch-ischämische Schaden 2–5 Stunden überlebt wurde, waren ischämische Schäden erkennbar, während Glia-Reaktionen noch nicht vorhanden waren. In Fällen längerer Überlebenszeit war ein neuronale Nekrose und ein Verlust von Neuronen zu beobachten, und diese Veränderungen waren begleitet von einer Proliferation des glialen fibrillären sauren Proteins (GFAP), der Vimentin-positiven Astrozyten und der Mikro-Glia, welche in stabförmige Zellen oder lipidbeladene Makrophagen transformierte. In Fällen mit einer Anamnese von hypoxischen Attacken war eine Proliferation GFAP-positiver und Vimentin-negativer Astrozyten in der CA3- und CA4-Region des Hippocampus zu beobachten. Die Fälle mit schwerem hypoxschämischen Schaden, wie Asthma-Anfall und Strangulation, zeighten keine ischämischen Veränderungen in den Neuronen des Hippocampus. Andererseits zeigten die CA 1-Pyramiden-Zellen bei einem Patienten mit Fallot'scher Tetralogie (TOF), welcher zwei Stunden nach einem Verkehrsunfall starb, eine neuronale Nekrose. Daher wird vermutet, daß auch weniger schwere hypoxische Schäden eine Astrozytose in der CA3- und CA4-Region induzieren und einen Einfluß haben dürften auf die neuronalen Proteine und auf den Metabolismus und daß in Fällen mit einer Anamnese hypoxischer Attacken der neuronale Schaden schwer sein kann, sogar mehrere Stunden nach dem ischämischen Schaden. Das Protein hsp70 wurde in den CA2-, CA3- und CA4-Regionen in Fällen langzeitigen Überlebens nach schweren hypoxischen/ischämischen Schäden gefunden und in Fällen, in denen kurz vor dem Tode eine Alkoholaufnahme oder Toluol-Mißbrauch stattfand. Daher wird vermutet, daß ein Nachweis hsp70 im Hypocampus eine hypoxischen Schaden oder einen anderen Streß kurz vor dem Tode an zeigt. In der forensischen Praxis sind die immunhisto chemische Untersuchung von hsp70 und Gliazell-Fär bungen von großer Bedeutung für die Diagnostik nicht nur des hypoxisch-ischämischen Hirnschadens während des Sterbeprozesses, sondern auch für die Diagnostik der Anamnese des Opfers im Hinblick auf hypoxische At tacken.
    Notes: Abstract A neuropathological study of 41 forensic autopsy cases of hypoxic/ischemic brain damage has been undertaken, using immunohistochemical staining to detect the 70-kDa heat shock protein (hsp70) and the status of the glial cells. In cases surviving 2–5 h after hypoxic/ischemic injury, ischemic cell changes were seen whereas glial reactions were not apparent. In cases of longer survival, neuronal necrosis and a loss of neurons were seen, and these changes were accompanied by proliferation of glial fibrillary acidic protein (GFAP), vimentin-positive astrocytes and microglia which transformed into rod cells or lipid-laden macrophages. In cases with a history of hypoxic attacks, GFAP-positive and vimentin-negative astrocytes had proliferated in the CA3 and CA4 regions of hippocampus. The cases of severe hypoxic injury, such as an asthmatic attack and choking, showed no ischemic changes in the hippocampul neurons. On the other hand, the CA1 pyramidal cells showed neuronal necrosis in a patient suffering from tetralogy of Fallot (TOF), who survived for 2 h after a traffic accident. Therefore, it is suggested that even moderate hypoxic injury induces astrocytosis in the CA3 and CA4 regions and may affect the neuronal proteins and the metabolism, and that in cases with a history of hypoxic attacks neuronal damage may be severe even several hours after ischemic injury. The protein hsp70 expression was found in the CA2, CA3 and CA4 regions in cases of long-term survival after severe hypoxic/ischemic injury and in cases of alcoholic intake or toluene abuse just before acute death. Thus, it is suggested that the detection of hsp70 in the hippocampus indicates hypoxic/ischemic injury or other stress prior to death. In forensic practice, immunohistochemical investigation of the hsp70 and glial cell staining can be of great value for diagnosing not only hypoxic/ischemic brain damage during the process of death but also the victim's past history of hypoxic attacks.
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  • 121
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    International journal of legal medicine 106 (1994), S. 291-293 
    ISSN: 1437-1596
    Keywords: C5b-9(m) ; Immunohistochemistry ; Myocardial infarction ; Putrefaction ; Autolysis ; C5b-9(m) ; Immunhistochemie ; Myokardinfarkt ; Fäulnis ; Autolyse
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine , Law
    Description / Table of Contents: Zusammenfassung C5b-9(m) ist ein spezifischer und sensitiver Marker für Myokardzellnekrosen. Sein diagnostischer Wert in der forensischen Praxis wäre aber stark eingeschränkt, wenn die immunhistologische Darstellung des Komplexes empfindlich gegen Autolyse und Fäulnis wäre. Wir konnten auch nach elftägiger experimentell forcierter Autolyse und Fäulnis C5b-9(m) immunhistochemisch in infarziertem Myokard sicher nachweisen. Zu diesem Zeitpunkt wäre die Diagnose eines Myokardinfarktes in der Hämatoxylin-Eosin-Färbung nicht mehr möglich gewesen. Im Untersuchungszeitraum waren falsch positive immunhistologische Färbungen nicht zu beobachten.
    Notes: Summary C5b-9(m) is a specific and sensitive marker for myocardial cell necrosis. The diagnostic value of this marker would be considerably limited in forensic practice if its immuno-histochemical demonstration were hampered by putrefaction or autolysis. We could demonstrate C5b-9(m) immunohistochemically in necrotic myocardium due to infarction up to the 11th day of experimentally induced putrefaction and autolysis, when reliable demonstration of myocardial infarction with hematoxylin-eosin was no longer possible. Under the experimental conditions of this study, no false positive immunohistochemical staining occurred.
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  • 122
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    International journal of legal medicine 106 (1994), S. 249-253 
    ISSN: 1437-1596
    Keywords: SIDS ; Pituitary morphology ; Newborn ; Immunohistochemistry ; SIDS ; Hypophysen ; Morphologie ; Sdugling ; Immunhistochemie
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine , Law
    Description / Table of Contents: Zusammenfassung 100 Hypophysen von SIDS-Fällen (58 männlichen und 42 weiblichen Geschlechtes mit einem Durchschnittsalter von 5,34 ± 3,12 Monaten) wurden untersucht. Die Kontrollgruppe bestand aus 19 Hypophysen (14 männlichen und 5 weiblichen Geschlechtes mit einem Durchschnittsalter von 5,63 ± 2,52 Monaten) mit jeweils eindeutig geklärter (z. T. nicht-natürlicher) Todesursache. Die lichtmikroskopischen und immunhistologischen Untersuchungen zur Typisierung der einzelnen Zellgruppen zeigten regelrecht entwickelte Hypophysen. Unspezifische Nekrosen und Blutungen fanden wir in zwei SIDS Fällen und keinem Fall der Kontrollgruppe. Hyperämien bestanden in 51 (30 M/21 W) SIDS-Fällen. Mikrofollikel (54%), Zysten der Intermediärzone (14%), Reste der Rathke'schen Tasche (44%), Erdheim'sches Plattenepithel (8%) oder Speicheldrüsenheterotopien (3%) bildeten keine als signifikant zu wertenden Befunde. Bezüglich der immunhistologischen Verteilungsmuster der dargestellten Zellen fanden sich für die Quantitäten keine Auffälligkeiten. Die intrazellulären Vacuolen bei ACTH- und gonadotropen Zellen zeigten keine signifikanten Unterschiede. Die S-100 Protein-positiven Zellen ließen sich altersentsprechend stellenweise gar nicht und sonst nur regelhaft darstellen. Die Ergebnisse können als Folgen der terminalen Agonie, nicht aber als Ursache des plötzlichen Kindstodes interpretiert werden.
    Notes: Summary The morphological structure and immunohistochemical reactions of 100 pituitaries from cases of SIDS children (58 males and 42 females, average age 5.34 ±3.12 months) were studied. Controls consisted of 19 pituitaries from children (14 males and 5 females, average age 5.63 ± 2.52 months) with a clearly identifiable cause of death e.g. drowning or strangulation. The microscopical and immunohistochemical studies for identifying pituitary cell types revealed normally developed organs. Unspecific necroses and haemorrhages were observed in 2 cases of SIDS but in none of the controls. Hyperaemia was detected in 51 (30 male/21 female) cases of SIDS. No significant differences were found in the distribution of microfollicles (54%), cysts of the intermediate zone (14%), persistency of the Ratlike's pouch (44%), Erdheim's squamous epithelium (8%) or heterotopic salivary glands (3%). The semiquantitative immunohistochemical evaluations of the different cell types showed no significant variations from the control group. The pattern of distribution of the intracytoplasmic vacuolisations of the ACTH and gonadotropic cells showed no significant differences. Folliculo-stellate cells were either not demonstrable — commensurate with age — or showed a normal distribution. The results for both study groups may be defined as consequences of terminal agony, but failed to reveal the cause of the sudden infant death.
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  • 123
    ISSN: 1437-1596
    Keywords: Asphyxia ; Strangulation ; Carotid body ; Immunohistochemistry ; Asphyxie ; Strangulation ; Glomus caroticum ; Immunhistochemie
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine , Law
    Description / Table of Contents: Zusammenfassung Mit Hilfe immunhistochemischer Färbemethoden wurden die histologischen Veränderungen und das Vorhandensein von Neuropeptiden (Enkephalin und VIP) im Glomus caroticum bei rechtsmedizinischen Autopsie-Fällen, speziell bei Asphyxie-Fällen, untersucht. Lediglich in Fällen von manueller und werkzeugbedingter Strangulation, in denen die Gewalt in der Nähe des Glomus caroticum erlitten wurde, waren die Hauptzellen hauptsächlich leicht angefärbt, als Hinweis, daß sie „aktive” Zellen darstellten. Weiterhin waren diese Zellen und ihre Kerne vergrößert im Vergleich zu den Hauptzellen des Glomus caroticum in anderen Autopsie-Fällen. Es entstand daher der Eindruck, daß diese Veränderungen resultierten aus der Gewalt, die direkt das Glomus caroticum traf. Aufgrund dieser Befunde wurde geschlossen, daß die immunhistochemische Untersuchung des Glomus caroticum eine nützliche Möglichkeit darstellt, um die manuelle Asphyxie zu diagnostizieren, speziell in Autopsie-Fällen unter Einbeziehung der Strangulation.
    Notes: Summary Using immunohistochemical staining, the histological changes and the presence of neuropeptides (enkephalin and VIP) in the carotid body have been investigated in medico-legal autopsy cases, especially asphyxia cases. Only in cases of manual and/or ligature strangulation cases that sustained a force near the carotid body, were the chief cells mainly lightly stained, indicating that they had been “active” cells. Furthermore, these cells and their nuclei were enlarged in comparison to the chief carotid body cells in other autopsy groups. It was thus felt that these changes had resulted from the force that had directly affected the carotid body. Based on these findings, it was concluded that immunohistochemical investigation of the carotid body offers a useful possibility for diagnosing manual asphyxia, especially in autopsy cases involving strangulation.
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  • 124
    ISSN: 1437-9813
    Keywords: Nesidioblastosis ; Insulin ; Radioimmunoassay ; Immunohistochemistry
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract We present two cases of nesidioblastosis, a common cause of persistent hypoglycemia in infancy that, if inadequately treated, can lead to mental retardation. Tissue insulin data obtained from both radioimmunoassay and immunohistochemistry are presented. In each case, the insulin content correlated well with the quantity of insulinpositive cells in each portion of the pancreas. However, the insulin content varied from case to case and from portion to portion of the same pancreas. Thus, discrepancies in clinical results in nesidioblastosis may be due to variability of insulin content in the resected pancreas.
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  • 125
    ISSN: 1434-9949
    Keywords: Rheumatoid Arthritis ; Synovium ; Extracellular Matrix ; Basement Membrane Proteins ; Immunohistochemistry
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Rheumatoid arthritis is a complex disease of unknown origin. In consequence of some immunological reactions, proliferative invading synovial tissue leads to destruction of normal joint architecture. The aim of this study was to investigate qualitative changes in extracellular matrix distribution of proliferating rheumatoid synovium and their cellular origin. Synovial tissues from 57 clinically indicated arthrotomies were investigated with immunofluorescence, using specific antibodies against extracellular matrix proteins in tissue slides and cultured cells, which were also studied for collagen biosynthesis. Results indicated that synovial fibroblast-like cells synthesize and secrete basement membrane proteins laminin and collagen type IV as e.g. endothelial cells or organogenic fibroblasts. Laminin and collagen type IV were specifically demonstrated pericellularly in the hyperplastic lining layer of active rheumatoid synovitis. These findings are discussed with respect to the possible implication of altered cell-matrix interactions in rheumatoid synovial proliferation.
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  • 126
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    Clinical rheumatology 13 (1994), S. 641-644 
    ISSN: 1434-9949
    Keywords: Lupus Erythematosus Panniculitis ; Monoclonal Antibodies ; Immunohistochemistry
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary An immunohistochemical study on a case of lupus erythematosus panniculitis (LEP), without discoid lupus erythematosus (DLE) or systemic lupus erythematosus (SLE) signs, showed that the cells in skin infiltrates were immunologically committed lymphocytes (OKT4, OKT8, OKT11 and HLA-DR positive cells) and elements of the monocyte-macrophage lineage (Leu M3 and Leu M5 positive). No immunophenotypically identifiable B-lymphocytes were seen. Immunofluorescent IgG, IgM, C3 and C4 deposits were found in blood vessel walls of the deep dermis. These findings, similar to that described in the skin changes of SLE and DLE, suggest that immunological mechanisms are operative in localized LEP, where the dermal lesions are the only expression of the disease.
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  • 127
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    Cell & tissue research 278 (1994), S. 573-578 
    ISSN: 1432-0878
    Keywords: Placenta ; Giant cells ; Chorionic gonadotropin ; Luteotropin ; Electrophoresis ; Immunohistochemistry ; Rabbit
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Abstract Obplacental giant cells are enlarged cells, found following implantation, in the antimesometrial region of the rabbit uterus. They probably originate from trophoblastic knobs that traverse the uterine epithelium during early implantation. Little is known about their function. In this study, trophoblast, placental, paraplacental and obplacental tissues at days 7–15 post-coitum, and enzyme-isolated giant cells at day 15 were studied by two-dimensional gel electrophoresis, followed by immunoblotting and light-microscopic immunohistochemistry, for the presence of human chorionic gonadotropin-like proteins. Immunostaining was performed by using anti-human chorionic gonadotropin antibodies. In gel electrophoresis of obplacental tissue and isolated giant cells, two proteins of human chorionic gonadotropin-like antigenicity at 26 kDa with pIs equivalent to pH 6.4 and 6.6 were found; they were absent in the placenta, paraplacenta, day-7 blastocyst and day-8 trophoblast. The onset of synthesis of these proteins could be observed when day-8 trophoblastic tissue was cultured in vitro for 24 h. In immunohistochemistry, only the obplacental giant cells showed a positive reaction, indicating that the production of chorionic gonadotropin occurs in this cell type.
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  • 128
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    Cell & tissue research 278 (1994), S. 573-578 
    ISSN: 1432-0878
    Keywords: Key words: Placenta ; Giant cells ; Chorionic gonadotropin ; Luteotropin ; Electrophoresis ; Immunohistochemistry ; Rabbit
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Abstract. Obplacental giant cells are enlarged cells, found following implantation, in the antimesometrial region of the rabbit uterus. They probably originate from trophoblastic knobs that traverse the uterine epithelium during early implantation. Little is known about their function. In this study, trophoblast, placental, paraplacental and obplacental tissues at days 7–15 post-coitum, and enzyme-isolated giant cells at day 15 were studied by two-dimensional gel electrophoresis, followed by immunoblotting and light-microscopic immunohistochemistry, for the presence of human chorionic gonado- tropin-like proteins. Immunostaining was performed by using anti-human chorionic gonadotropin antibodies. In gel electrophoresis of obplacental tissue and isolated giant cells, two proteins of human chorionic gonadotropin-like antigenicity at 26 kDa with pIs equivalent to pH 6.4 and 6.6 were found; they were absent in the placenta, paraplacenta, day-7 blastocyst and day-8 trophoblast. The onset of synthesis of these proteins could be observed when day-8 trophoblastic tissue was cultured in vitro for 24 h. In immunohistochemistry, only the obplacental giant cells showed a positive reaction, indicating that the production of chorionic gonadotropin occurs in this cell type.
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  • 129
    ISSN: 1432-0878
    Keywords: Key words: FSH ; Immunohistochemistry ; Receptor mRNA ; In situ hybridization ; Sertoli cell ; Testis ; Human
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Abstract. Testicular biopsies from 82 oligo- or azoospermic male patients were subjected to immunostaining using anti-human FSH antibodies. Histological evaluation showed normal spermatogenesis (nspg) in 7 (FSH: 2.7±0.7), mixed atrophy (ma) in 63 (FSH: 5.3±0.5), and bilateral or unilateral Sertoli Cell Only syndrome (SCO) in 12 (FSH:21.7±3.5) patients. For the relationship between FSH values and testicular histology, see Bergmann et al. (1994). FSH immunoreactivity was found exclusively in Sertoli cells and in some interstitial cells. Seminiferous epithelium showing normal or impaired spermatogenesis displayed only weak immunoreactivity compared to intense immunoreaction, i.e. large and numerous vesicles in Sertoli cells of SCO tubules in biopsies showing mixed atrophy or SCO. In addition, h-FSH receptor mRNA was demonstrated by in situ hybridization using biotinylated cDNA antisense oligonucleotides. Hybridization signals were found within the seminiferous epithelium exclusively in Sertoli cell cytoplasm associated with normal spermatogenesis and in epithelia showing different signs of impairment, including SCO. It is concluded that: (1) Sertoli cells are the only cells within the seminiferous epithelium expressing FSH receptors; (2) the accumulation of FSH immunoreactivity in Sertoli cells of SCO tubules appears to be a sign of impaired Sertoli cell function.
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  • 130
    ISSN: 1432-0878
    Keywords: Key words: Pharynx ; Lung ; Calcitonin gene-related peptide ; Substance P ; Coexistence ; Immunohistochemistry ; Rana catesbeiana (Anura)
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Abstract. Indirect double immunofluorescence labelling in the pharynx and lung of the bullfrog, Rana catesbeiana, demonstrated the occurrence, distribution, and coexistence of two neuropeptides. In the pharynx, immunoreactive calcitonin gene-related peptide (CGRP) and substance P (SP) were localized in nerve fibers distributed within and just beneath the ciliated epithelium. In the lung, CGRP and SP were localized in nerve fibers in five principal locations: 1) within the smooth muscle layer in the interfaveolar septa; 2) in the luminal thickened edges of the septa; 3) around the pulmonary vasculature; 4) within, and 5) under the ciliated epithelium. Within the smooth muscle layer in the septa, luminal thickened septa, and around blood vessels, almost all fibers showed coexistence of CGRP and SP. Within and just beneath the ciliated epithelium in the thickened septa, all fibers showed coexistence of CGRP and SP. No immunoreactivity for vasoactive intestinal polypeptide, neuropeptide Y, galanin, somatostatin, FMRFamide, and leucine- and methionine-enkephalins was detected in the nerve fibers within the larynx and the lung. Together with our previous data, the present findings suggest that peptidergic mechanisms are involved in the regulation of amphibian respiratory systems throughout their life.
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  • 131
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    Cell & tissue research 279 (1994), S. 169-181 
    ISSN: 1432-0878
    Keywords: Key words: Adrenal gland ; Dorsal root ganglia ; Immunohistochemistry ; Neurofilament ; Neuronal tracing ; Neuropeptides ; Nitric oxide synthase ; Substance P ; Guinea-pig
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Abstract. Retrograde neuronal tracing in combination with double-labelling immunofluorescence was applied to distinguish the chemical coding of guinea-pig primary sensory neurons projecting to the adrenal medulla and cortex. Seven subpopulations of retrogradely traced neurons were identified in thoracic spinal ganglia T1-L1. Five subpopulations contained immunolabelling either for calcitonin gene-related peptide (CGRP) alone (I), or for CGRP, together with substance P (II), substance P/dynorphin (III), substance P/cholecystokinin (IV), and substance P/nitric oxide synthase (V), respectively. Two additional subpopulations of retrogradely traced neurons were distinct from these groups: neurofilament-immunoreactive neurons (VI), and cell bodies that were nonreactive to either of the antisera applied (VII). Nerve fibres in the adrenal medulla and cortex were equipped with the mediator combinations I, II, IV and VI. An additional meshwork of fibres solely labelled for nitric oxide synthase was visible in the medulla. Medullary as well as cortical fibres along endocrine tissue apparently lacked the chemical code V, while in the external cortex some fibres exhibited code III. Some intramedullary neuronal cell bodies revealed immunostaining for nitric oxide synthase, CGRP or substance P, providing an additional intrinsic adrenal innervation. Perikarya, immunolabelled for nitric oxide synthase, however, were too few to match with the large number of intramedullary nitric oxide synthase-immunoreactive fibres. A non-sensory participation is also supposed for the particularly dense intramedullary network of solely neurofilament-immunoreactive nerve fibres. The findings give evidence for a differential sensory innervation of the guinea-pig adrenal cortex and medulla. Specific sensory neuron subpopulations suggest that nervous control of adrenal functions is more complex than hitherto believed.
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  • 132
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    Cell & tissue research 279 (1994), S. 209-213 
    ISSN: 1432-0878
    Keywords: Key words: Calcium-binding proteins ; Immunohistochemistry ; Mesonephros ; Metanephros ; Chick embryo (White leghorn)
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Abstract. The ontogeny of two calcium-binding proteins (calbindin-D28k and calretinin) was studied by immunohistochemical techniques in developing chick kidney. This study showed the presence of calbindin on the 5th incubation day and calretinin on the 7th incubation day in mesonephric distal and connecting tubules, and in the medial wall of the Wolffian duct. At later stages, immunostaining for these two proteins, in particular for calretinin, was also demonstrated in some metanephric proximal tubules. Glomeruli and Bowman's capsules were negative both in the mesonephros and metanephros. The presence of calretinin in the developing kidney has thus been demonstrated for the first time. The early expression of calbindin and calretinin in mesonephric distal tubules suggests their role in regulating the final excretion of calcium. The different patterns of immunoreactivity of the walls of the Wolffian duct can be correlated with their different histogenetic and histological features.
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  • 133
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    Cell & tissue research 279 (1994), S. 221-231 
    ISSN: 1432-0878
    Keywords: Key words: Cytokeratins ; Thymus ; Immunohistochemistry ; Hassal's corpuscles ; Man
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Abstract. Cytokeratin expression in normal postnatal human thymus was studied immunohistochemically by using monoclonal antibodies against various cytokeratin polypeptides. An attempt was made to characterize cell populations giving rise to the cornified structures of Hassal's corpuscles. Monoclonal antibody KB-37, a marker of squamous epithelium basal cells, was applied to distinguish the earliest cells capable of undergoing squamous differentiation. Parts of the subcapsular epithelium were extensively stained with this reagent. This epithelium, like the basal layer of certain squamous epithelia, exibited a high incidence of cytokeratins 13 and 14, and pronounced expression of cytokeratin 19. Simple epithelium cytokeratins 8, 18, and 19 were present in the cortex. Scattered cells reacted with KB-37 antibody. All stellate epithelial cells in the medulla were positive for cytokeratin 19. Most of the medullar epithelial cells were positive for cytokeratins 13, 14 and 17 of complex epithelium, in contrast to the cortex, where only a few cells were positive for these cytokeratins. A significant proportion of the medullar cells was positive for KB-37 antigen. Cytokeratins 8 and 18 were expressed in single cells and in groups of cells surrounding Hassal's corpuscles. The outermost cells of these corpuscles were positive for cytokeratin 19 and KB-37. In the peripheral parts of Hassal's corpuscles, simple epithelium cytokeratins 7, 8, 18, and cytokeratins 4, 13, 14, and 17, characteristic of stratified nonkeratinizing epithelia, were coexpressed with keratinization-specific cytokeratins 10/11. The inner parts of the swirls were uniformly positive for cytokeratins 10/11. However, the expression of other cytokeratins was reduced.
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  • 134
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    Cell & tissue research 276 (1994), S. 213-221 
    ISSN: 1432-0878
    Keywords: Gut-associated lymphoid tissue (GALT) ; M(membranous)-cells ; Immunohistochemistry ; Cytokeratins ; Yeast ; Pig (Minipig, Göttingen)
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Abstract The intermediate filaments of the dome epithelium of porcine Peyer's patches were studied by immunohistochemistry. The labelling patterns of monospecific antibodies directed against cytokeratins 8, 18 and 19 differed considerably. About 40% of the dome epithelial cells were intensely labelled by three different anti-cytokeratin 18 antibodies, indicating that large amounts of cytokeratin 18 are present in these cells. In order to verify that these cytokeratin-18-immunoreactive cells were M-cells, uptake studies using fluorescein-labelled yeast particles were performed. Numerous yeast particles were found exclusively in dome epithelial cells that were highly positive for cytokeratin 18, thus representing M-cells. In contrast, the content of cytokeratin 19 in M-cells was lower than that in neighbouring enterocytes. The labelling intensity of cytokeratin 8 did not differ between M-cells and enterocytes. In addition, the absence of vimentin and desmin from the dome epithelium of porcine Peyer's patches was demonstrated. The results show (1) that porcine M-cells differ from enterocytes in the composition of their cytoskeleton, (2) that cytokeratin 18 is a useful marker for detecting porcine M-cells and (3) that this marker directly correlas with M-cell function.
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  • 135
    ISSN: 1432-0878
    Keywords: Suprachiasmatic nucleus ; Retinohypothalamic tract ; Immunohistochemistry ; Neuropeptides ; Cytochrome oxidase ; Acetylcholinesterase ; Circadian system ; Domestic sheep
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Abstract The retinal innervation, cytoarchitectural, and immunohistochemical organization of the suprachiasmatic nucleus (SCN) was studied in the domestic sheep. The SCN is a large elongated nucleus extending rostrocaudally for roughly 3 mm in the hypothalamus. The morphology is unusual in that the rostral part of the nucleus extends out of the main mass of the hypothalamus onto the dorsal aspect of the optic chiasm. Following intraocular injection of wheat-germ agglutininhorseradish peroxidase or tritiated amino acids, anterograde label is distributed throughout the SCN. Retinal innervation of the SCN is bilaterally symmetric or predominantly ipsilateral. Quantitative image analysis demonstrates that, although the amount of autoradiographic label is greatest in the ventral and central parts of the nucleus, density varies progressively between different regions. In addition to the SCN, retinal fibers are also seen in the medial preoptic area, the anterior and lateral hypothalamic areas, the dorsomedial hypothalamus, the retrochiasmatic area, and the basal telencephalon. Whereas the SCN can be identified using several techniques, complete delineation of the nucleus requires combined tract tracing, cytoarchitectural, and histochemical criteria. Compared with the surrounding hypothalamic regions, the SCN contains smaller, more densely packed neurons, and is largely devoid of myelinated fibers. Cell soma sizes are smaller in the ventral SCN than in the dorsal or lateral parts, but an obvious regional transition is lacking. Using Nissl, myelin, acetylcholinesterase, and cytochrome oxidase staining, the SCN can be clearly distinguished in the rostral and medial regions, but is less differentiated toward the caudal pole. Immunohistochemical demonstration of several neuropeptides shows that the neurochemical organization of the sheep SCN is heterogeneous, but that it lacks a distinct compartmental organization. Populations of different neuropeptide-containing cells are found throughout the nucleus, although perikarya positive for vasoactive intestinal polypeptide and fibers labeled for methionine-enkephalin are predominant ventrally; neurophysine-immunoreactive cells are more prominent in the dorsal region and toward the caudal pole. The results suggest that the intrinsic organization of the sheep SCN is characterized by gradual regional transitions between different zones.
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  • 136
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    Cell & tissue research 278 (1994), S. 171-175 
    ISSN: 1432-0878
    Keywords: Tachykinin ; Substance P ; Sinus venosus ; Heart ; Immunohistochemistry ; Dogfish, Scyliorhinus canicula (Elasmobranchii)
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Abstract The sinus venosus of the elasmobranch heart is characterized by the presence of large bundles of unmyelinated nerve fibres that bulge into the cardiac lumen, below the endocardium. In the dogfish (Scyliorhinus canicula), these fibres contain numerous dense-core membrane-bounded granules of about 200 nm in diameter. Most intramural ganglion cells of the sinus venosus also show densely packed granules similar to those found in the subendocardial fibres. We have observed strong substance-P-like immunoreactivity in the large fibre bundles and in the perikarya of the ganglion cells. Preabsorption of the antisera with fragment 7–11 of substance P has shown that the antisera recognize the tachykinin canonic sequence. Our findings suggest that an undetermined tachykinin is secreted in the elasmobranch heart, and that it is probably released into the blood stream in the context of a little-known neuroendocrine system.
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  • 137
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    Cell & tissue research 278 (1994), S. 171-175 
    ISSN: 1432-0878
    Keywords: Key words: Tachykinin ; Substance P ; Sinus venosus ; Heart ; Immunohistochemistry ; Dogfish ; Scyliorhinus canicula (Elasmobranchii)
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Abstract. The sinus venosus of the elasmobranch heart is characterized by the presence of large bundles of unmyelinated nerve fibres that bulge into the cardiac lumen, below the endocardium. In the dogfish (Scyliorhinus canicula), these fibres contain numerous dense-core membrane-bounded granules of about 200 nm in diameter. Most intramural ganglion cells of the sinus venosus also show densely packed granules similar to those found in the subendocardial fibres. We have observed strong substance-P-like immunoreactivity in the large fibre bundles and in the perikarya of the ganglion cells. Preabsorption of the antisera with fragment 7–11 of substance P has shown that the antisera recognize the tachykinin canonic sequence. Our findings suggest that an undetermined tachykinin is secreted in the elasmobranch heart, and that it is probably released into the blood stream in the context of a little-known neuroendocrine system.
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  • 138
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    Cell & tissue research 278 (1994), S. 379-387 
    ISSN: 1432-0878
    Keywords: Enteric nervous system ; Immunohistochemistry ; 5-Hydroxytryptamine ; Colon ; Guinea-pig
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Abstract The presence of 5-hydroxytryptamine in enteric neurons of the guinea-pig distal colon was demonstrated by immunohistochemistry and the projections of the neurons were determined. 5-Hydroxytryptamine-containing nerve cells were observed in the myenteric plexus but no reactive nerve cells were found in submucous ganglia. Varicose reactive nerve fibres were numerous in the ganglia of both the myenteric and submucous plexuses, but were infrequent in the longitudinal muscle, circular muscle, muscularis mucosae and mucosa. Reactivity also occurred in enterochromaffin cells. Lesion studies showed that the axons of myenteric neurons projected anally to provide innervation to the circular muscle and submucosa and to other more anally located myenteric ganglia. The results suggest that a major population of 5-hydroxytryptamine neurons in the colon is descending interneurons, most of which extend for 10 to 15 mm in the myenteric plexus and innervate both 5-hydroxytryptamine and non-5-hydroxytryptamine neurons.
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  • 139
    ISSN: 1432-0878
    Keywords: Key words: EGF ; Cartilage ; Growth plate ; Hypophysectomy ; Growth hormone ; Immunohistochemistry ; Rat (Wistar)
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Abstract. Epiphyseal growth plate cartilages from the proximal tibia of normal, hypophysectomized, and growth hormone (GH)-treated hypophysectomized rats were subjected to immunohistochemistry for detection of epidermal growth factor (EGF). In the normal growth plate, EGF was distributed mainly in the proliferative zone. Hypophysectomy resulted in considerable atrophy of the chondrocytes and the cartilage matrix (a decreased number of mature-type chondrocytes and a decreased ratio of proliferating to hypertrophic chondrocytes) and a significant diminution of EGF immunoreactivity. Treatment with GH reversed these effects of hypophysectomy, causing an increased thickness of the growth plate and EGF-reactive sites in all chondrocyte layers. The most intense immunostaining for EGF, however, was frequently seen in the nuclei of chondrocytes with flattened appearance. It appears that EGF could be incorporated or synthesized in chondrocytes having marked mitogenic activity. The present results, taken with previous data on EGF involvement in growth of cartilaginous tissue in vivo and in vitro, strongly suggest that EGF-immunoreactive chondrocytes are involved in cartilage proliferation and growth under the specific influence of GH.
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  • 140
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    International Journal of Quantum Chemistry 49 (1994), S. 727-738 
    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 Hubbard model is rederived from a tight-binding band calculation, showing that, as long as parameters are properly chosen, the model is justified for calculating electronic properties of narrow-band systems. The treatment is extended by including correlations and it was found that bound solutions called dimers exist. The concept of dimers is found to be very powerful for understanding the unusual properties of heavy fermion systems. However, a Mott-Hubbard-like model may be required to calculate properties of high Tc cuprates. © 1994 John Wiley & Sons, Inc.
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  • 141
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    International Journal of Quantum Chemistry 49 (1994), S. 771-771 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 142
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    International Journal of Quantum Chemistry 49 (1994) 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
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    Topics: Chemistry and Pharmacology
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  • 143
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    International Journal of Quantum Chemistry 49 (1994), S. 781-788 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Ab initio electronic structures calculations are reported for the four low-lying electronic states X 2B1, 2B2, 2A2, and 2A1 of the CH2NO2 radical. The geometric parameters for the ground-state X 2B1 are predicted by MRSDCI calculations with a double zeta plus polarization basis set. The vertical excitations energies for these electronic states are determined using MRSDCI/DZ+P calculations at the ground-state equilibrium geometry and in agreement with the recent experimental data obtained via PES of the CH2NO2- anion. The oscillator strenghts and the radiative lifetimes for these electronic states and the spin properties for the ground state are calculated based on the MRSDCI wave functions, predicting results in good agreement with available experimental data. © 1994 John Wiley & Sons, Inc.
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  • 144
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    International Journal of Quantum Chemistry 49 (1994), S. 789-804 
    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 many-fermion interacting system is investigated within the scenario of the Feynman path integral representation of quantum mechanics. Short-time propagator algorithms and a basis set, closely related to the coherent states, are used to obtain the many-body analytic propagator. A second-quantized Hamiltonian involving a restricted set of two-body interactions and the whole set of Coulomb interactions are separately and shown to lead to an exact and an approximate propagator, respectively. In the latter case, use of a grand canonical ensemble allows the grand partition function and the density operator matrix to be readily obtained. No further approximations are required in the calculation of the trace of the evolution operator involved in the evaluation of statistical expectation values. © 1994 John Wiley & Sons, Inc.
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  • 145
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    International Journal of Quantum Chemistry 49 (1994), S. 773-780 
    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 problem of the determination of eigenvalues for two coupled Schrödinger equations is considered. A new method to solve this problem is presented. This method replaces the use of the wave functions (with unknown initial values) by eight canonical functions αij and βij (i = 1,2; j = 1,2) having well-defined initial values at an arbitrary “origin” r0. These functions are collected in four couples; each one is the solution of the given coupled equations. For a given E, an “eigenvalue functions” D(E) is defined by an analytical expression depending on αij (r) and βij (r) at r = 0 and r = ∞ only. The successive eigenvalues En of the given system are precisely the successive intersection of the graph D(E) with the E-axis. The present method eliminates the conventional use of wave function initial values as well as the conventional problem of the prior guess of the limit points; it determines these points automatically. It eliminates also the use of trial values for E and the need of iterations for its correction. The numerical application of a standard example used by Friedman and co-workers (1990) shows that the eigenvlues computed by the present method are highly accurate for low and high levels; the average relative discrepancy between computed and exact levels is about 3.4 × 10 -15 (this discrepancy never exceeds 1.6 × 10 -14), which is almost the precision of the computer. © 1994 John Wiley & Sons, Inc.
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  • 146
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    International Journal of Quantum Chemistry 49 (1994), S. 805-816 
    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 equilibrium geometry of some benzylidene, arylethylidene, and heterocyclic arylidene malononitriles has been calculated within the framework of the MNDO-MO formalism. Various structural factors are analyzed and discussed in terms of localized and delocalized MOS and π-interaction between methylene malononitrile (MMN) and aryl moieties. The possibility of charge transfer (CT) from aryl to MMN moieties has been examined. The presence of a heterocyclic ring introduces a small perturbation into the MMN nuclear frame. p-Substituents have a pronounced effect on the magnitude and direction of the dipole moment. The variation of ionization potentials and bond order with the Hammet σ p are examined and a straight-line relationship is obtained. The correlation between physiological activity and quantum mechanical properties is analyzed in terms of heat of formation, ionization potential, dipole moment, and charge density on the aryl ring. © 1994 John Wiley & Sons, Inc.
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  • 147
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    International Journal of Quantum Chemistry 49 (1994), S. 835-848 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A derivation of the linear response function for the Brueckner coupled cluster method is presented that enables the calculation of second-order molecular properties such as frequency-dependent polarizabilities. By using the Brueckner orbital variant of coupled cluster theory, the spurious pole structure inherent in the standard coupled cluster approach with orbital relaxation is avoided. © 1994 John Wiley & Sons, Inc.
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  • 148
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    International Journal of Quantum Chemistry 49 (1994), S. 817-833 
    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: Contracted split valence 311 Gaussian basis sets optimized for the averaged relativistic effective potentials (AREP) of Christiansen et al. are developed for the main-group elements B—Ne, Al—Ar, and Ga—Kr. These triple-zeta basis sets are intended for use in valence-only molecular calculations with inclusion of correlation. The performance of the optimized basis functions is first analyzed in HF atomic calculations and compared with HF-limit results. Molecular calculations at the HF, MP2, and CISD levels of theory are performed for some selected diatomics, using these potentials and the optimized sets supplemented by one standard d-type polarization function. Results are reported for bond lenghts, harmonic vibrational frequencies, dipole moments, atomization energies, and ionization energies and compared with all-electron reference calculations and experimental data. © 1994 John Wiley & Sons, Inc.
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  • 149
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
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  • 150
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    International Journal of Quantum Chemistry 49 (1994), S. 879-881 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 151
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    International Journal of Quantum Chemistry 50 (1994) 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 152
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    International Journal of Quantum Chemistry 50 (1994), S. 21-42 
    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 work is dedicated to the introduction of a new single-center expansion method derived from the Barnett and Coulson approach leading to reliable numerical algorithms. The basic concept lies in the use of the integral representations of the modified Bessel functions Iλ+1/2 and Kλ+1/2, rather than employing their closed analytical expressions that are known to involve large numbers that usually make the numerical calculation worthless. It is applied to two-center overlap and Coulomb integrals as well as to three-center nuclear attraction integrals useful in density functional theory. © 1994 John Wiley & Sons, Inc.
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  • 153
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    International Journal of Quantum Chemistry 50 (1994), S. 1-20 
    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: Rules for molecular cyclicity based on the global indices resulting from reciprocal distances (Harary number, H) or from resistance distances (Kirchhoff number, Kf) were tested in comparison with those elaborated earlier by means of the Wiener index, W. The Harary number and the Wiener number were found to match molecular cyclicity in an almost identical manner. The Kirchhoff number also generally follows cyclicity trends described previously. H is slightly less degenerate than is W, but Kf has practically no degeneracy in the graphs investigated here. Being much more discriminating than the Wiener number (i.e., practically nondegenerate), Kf allowed the formulation of new rules for systems formed from linearly condensed ribbons of even-membered rings with different sizes as well as for branched ribbons. The topological cyclicity patterns are thus reformulated in an extended basis, proceeding from three different graph metrics. © 1994 John Wiley & Sons, Inc.
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  • 154
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    International Journal of Quantum Chemistry 50 (1994), S. 43-53 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The pairon population analysis based on the geminal expansion of pair densities is introduced and applied. As demonstrated by numerical data calculated for a series of simple molecules by the semiempirical MNDO method, the resulting populations provide a new simple means of visualizing the molecular structure. In addition to the reproduction of classical structural formula including the multiplicity of individual bonds, the resulting populations confirm the transferability of bond energies and also provide a simple interpretation of the concept of quantum chemical valence. © 1994 John Wiley & Sons, Inc.
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  • 155
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    International Journal of Quantum Chemistry 50 (1994), S. 55-67 
    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 the present article, improved algorithms for evaluating the irreducible representations of the symmetric group associated with an arbitrary partition, such as the orthogonal, the natural, and the seminormal representation, are introduced and the relations among them are discussed. With the new algorithms, a representation matrix for the orthogonal or the seminormal representation is expressed as the product of three matrices, where two of them are the triangular intrinsic matrices depending on the irreducible representation of the symmetric group; the other relating to the permutation can be given explicitly. Furthermore, we give a concise description for the irreducible representations of the symmetric group and reach an interesting conclusion that the conjugation transformation matrix between the orthogonal and the natural representation is the intrinsic matrix of the symmetric group. © 1994 John Wiley & Sons, Inc.
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  • 156
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    International Journal of Quantum Chemistry 50 (1994), S. 69-90 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Ab initio calculations at 6-31G**, 6-31++G**, and MP2/6-31G** levels were performed on disilyl-fluoronium, (SiH3)2F+, with the SiH3 group eclipsed or staggered. Optimized geometries, total energies, dipole moments, atomic charges, electronic density, and vibrational frequencies were computed. The results were compared with calculated structural parameters and vibrational frequencies of H3SiF, H2SiF+, H2SiF-, and H4SiF+ ions. The basis-set effects were studied. Several thermochemistry parameters - ZPE, thermal energy, rotational constants, and entropies - were also calculated. © 1994 John Wiley & Sons, Inc.
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    International Journal of Quantum Chemistry 50 (1994), S. 91-91 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 158
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
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  • 159
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    International Journal of Quantum Chemistry 50 (1994), S. 93-99 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The mechanism of the cycloaddition reaction between ketene and allene to form methylene-cyclobutanones has been studied theoretically by HF/3-21G and MP2/3-21G. These two reactions are believed to be unsynchronous and concerted, taking place through the twisted transition states. Four orbitals are mainly involved in each reaction, which is a “2 × [1 + 1]”-type cycloaddition. The activated barrier for the two reactions are 27.2 and 27.1 kcal/mol, respectively, at the level of MP2/6-31G* based on the MP2/3-21G geometries, i.e., these two reactions are compatible. © 1994 John Wiley & Sons, Inc.
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  • 160
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    International Journal of Quantum Chemistry 50 (1994), S. 101-107 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The derivation of the connected moments expansion (CMX) is examined as well as the singularities that arise in the series expansion for the ground-state energy. Explicit analytic results are presented that show a canceling of these singularities. Also, an alternate moments expansion (AMX) is derived that closely models the CMX but displays a varied computational range. © 1994 John Wiley & Sons, Inc.
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  • 161
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    Topics: Chemistry and Pharmacology
    Notes: We have extended our computations of the structure and of the infrared and Raman spectra of methylphosphonates and related compounds to the O-ethyl S-2-diisopropylaminoethylmethylphosphonothiolate molecule (we abbreviate the name to ESD). We have computed the optimized geometry and the vibrational infrared and Raman frequencies of ESD by means of the Guassian 92 Program Package using 6-31G* basis sets. We assign the vibrational frequencies and we correct each frequency by multiplying it with a previously derived 6-31G* correction factor. The result is a computer-generated prediction of the IR and Raman spectra of ESD. The agreement between our theoretical predictions and the experimental IR spectrum of ESD is surprisingly good. © 1994 John Wiley & Sons, Inc.
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    International Journal of Quantum Chemistry 50 (1994), S. 173-179 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The structure of B14, B142-, and B14H142- in octahedral symmetry has been investigated by ab initio calculations at the STO-3G and 4-31G levels. The relationship of molecular orbitals among them has been analyzed and it can be found that the number of valence bonding orbitals of high borane obeys the Wade rule. The similarities and difference between boron clusters and carbon clusters are also discussed. © 1994 John Wiley & Sons, Inc.
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  • 163
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    International Journal of Quantum Chemistry 50 (1994), S. 189-196 
    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 valence bond method has been implemented for the study of π-electron systems using a semiempirical CNDO-type Hamiltonian. The algorithm used is based on the Clifford algebra realization of the Rumer-Weyl basis presented by Paldus et al. Using this version of the CNDO-VB approach, the effect of the metal hybridization in the electronic delocalization of metallacyclobutadienes is discussed. © 1994 John Wiley & Sons, Inc.
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  • 164
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    International Journal of Quantum Chemistry 50 (1994), S. 197-205 
    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
    Notes: Based on the virial theorem and the virial function, a description of the orbital binding effect and the definition of orbital bond order are developed within the framework of molecular orbital theory for both diatomic and polyatomic molecules. Orbital binding effect calculations for N2, CH4, C2H4, C2H2, and C4H4 molecules show that the definition is reasonable. © 1994 John Wiley & Sons, Inc.
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  • 165
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    International Journal of Quantum Chemistry 50 (1994), S. 181-188 
    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: Catalysts based on oxides of transition metals were studied by Xα-DV calculations. The chemical composition and electronic structure of surface layers for platinum(IV) oxide catalysts modified under percompound electrosynthesis were determined by X-ray photoelectron spectroscopic, quantum chemical, and electrochemical data. The main regularities in electronic structure change under the transition from solid pure oxide PtO2 to its, in part, N-substituted PtO2-xNx were analyzed. Then, we looked for perspective catalysts, calculating the electronic structure for analogous compounds of Ir(III), Ir(IV), Rh(III), and Pd(II). We found that the changes in electronic structure of rhodium oxide under O - N-substitution allowed us to predict the excellent properties of its compound as a catalyst for percompound electrosynthesis reactions. © 1994 John Wiley & Sons, Inc.
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  • 166
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  • 167
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    International Journal of Quantum Chemistry 50 (1994), S. 207-231 
    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 article, we demonstrate a complementarity between the quasi-spin SU(2) algebra of the Hubbard model and the pseudo-orthogonal group O(m,m), where n = 2m is the number of lattice sites. It is shown that all N-electron states for the one-dimensional Hubbard model, corresponding to given values of spin and quasi-spin, give rise to an irreducible representation of O(m,m). Moreover, the cyclic group Cn symmetry of the Hamiltonian is investigated and the O(m,m) ↓ Cn branching rules are determined with the use of the U(n) q-dimension formula. © 1994 John Wiley & Sons, Inc.
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  • 168
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    International Journal of Quantum Chemistry 50 (1994), S. 233-242 
    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 EHMO approach, an approximate treatment of electronic energy-band structures is suggested. By employing this treatment, computations of the band structures for the Al-doped superconductors YBa2Cu3-xAlxO7 + δ were carried out. It is shown by analysis of the band structures and the density of states that the 2D Cu-O planes in the Y—Ba-Cu—O superconducting system play a dominant role in superconductivity, whereas the 1D Cu—O ribbons have indirectly an influence on superconductivity through the connection of the O(4) atoms to two Cu—O planes. © 1994 John Wiley & Sons, Inc.
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  • 169
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    International Journal of Quantum Chemistry 50 (1994), S. 243-271 
    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 superdirect configuration interaction (Sup-CI) method has the usual versatility and stability of the CI methods with computational efficiency typical to that of the many-body methods, such as the many-body perturbation theory (MBPT). The Hamilton operator is projected into a space of a few trial vectors, such as Krylov, Nesbet, or Møller-Plesset correction vectors. In this space, Hamiltonian matrix elements may be directly computed in the many-body fashion, as weighted sums of integral products over orbital indices. The variation-perturbation method based on the first-order wave function is equivalent to the Sup-CI method with a single correction vector of the Møller-Plesset type. Different points of view on the superdirect CI method are discussed and a version in which third-order contributions are computed for a relatively small (10-100) space of reference and correction vectors is tested. Selection of the best “effective first-order spaces” and size-extensivity corrections in Sup-CI are briefly discussed. Møoller-Plesset, Epstein-Nesbet, and other correction vectors are included in the model calculations on the symmetric stretch of bonds in water, acetylene, and the NH2 molecule. Errors are almost independent of molecular geometry and the method appears to be superior than the multireference second-order perturbation methods. © 1994 John Wiley & Sons, Inc.
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  • 170
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    International Journal of Quantum Chemistry 50 (1994), S. 273-277 
    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 isodesmic energy analysis has been carried out at the MP2/6-31G*//HF/3-21G level for the nonplanar ground state (1) of 1,3,5,7-cyclooctateraene and for two planar forms, one having complete π delocalization (2) and the other having alternating single and double bonds (3). 1 is found to have a considerable degree of stabilization, which is attributed to limited π delocalization. The polyene 3 is the more stable of the two planar forms; it is a transition state in the inversion between two possible nonplanar structures. 2 is found to be a triplet at the Hartree-Fock level and is a critical point on an alternate pathway between the two possible arrangements of alternating single and double bonds in 3. Both 2 and 3 have negative isodesmic energies, indicating the presence of stabilizing factors. Our results for 3 show that an “antiaromatic” system need not necessarily show a net destabilization. © 1994 John Wiley & Sons, Inc.
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  • 171
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
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  • 172
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    International Journal of Quantum Chemistry 50 (1994), S. 279-292 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Ab initio configuration interaction (CI) calculations have been performed for the O2 + H2 complex in a trapezoidlike collision arrangement with C2v symmetry. The potential energy surfaces of the four lowest states of this van der Waals complex (arising from the X3 Σg-, a1 Δg, and b1 Σg+ states of the oxygen moiety), as well as the collision-induced b1 Σg+ - a1 Δg electric dipole transition moment (Mb-a), have been analyzed for different CI expansions, using as a reference determinant the restricted open-shell Hartree-Fock (ROHF) function for the ground state of the complex H2(X1 Σg+) + O2(X3 Σg-). The geometry optimized at the ROHF/6-311G** level was refined by a partial optimization at the CI level scanning the intermolecular distance. The equilibrium distances for the X, a, and b states have been found to be a slightly different in the region 3.02-2.98 Å. The larger binding energy of the b1 Σg+ state (2.96 kJ/mol) in comparison with the a1 Δg (2.1 kJ/mol) and ground X3 Σg- states (1.35 kJ/mol) presumably could be explained as resulting from charge-transfer interactions. A good convergence of the calculated transition moment Mb-a for the larger CI expansions (approximately 50,000 configuration-state functions) has been obtained. The calculated collision-induced intensity of the b1 Σg+-a1 Δg and a1 Δg-X3 Σg- transitions in molecular oxygen are in reasonable agreement with recent experimental data for several foreign gases. © 1994 John Wiley & Sons, Inc.
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  • 173
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    International Journal of Quantum Chemistry 50 (1994), S. 293-315 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The coefficients of fractional parentage (CFP), treated by tradition as antisymmetrizing multipliers, do not exist as such in the second-quantization representation, because, therein, by definition, there is nothing to antisymmetrize. This by no way means that the above-mentioned representation is less relevant in theoretical atomic spectroscopy than is any other one. On the contrary, all the well-known mathematical apparatus is still successfully applied, alongside with numerous new useful features. Moreover, the analysis presented here yields some results not so obvious from the point of view of the coordinate representation, namely, the consequent application of the second-quantization representation led us to an expansion of many-shell wave functions employing analogs of many-shell CFP, which appeared to be considerably simpler than the traditional CFP expansion. Also, a generalization of Redmond's formula for the case of many-shell CFP and a straightforward method of deriving summation rules for products of CFP are clear in the second-quantization representation and are sketched here. © 1994 John Wiley & Sons, Inc.
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  • 174
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    International Journal of Quantum Chemistry 50 (1994), S. 317-332 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We present a systematic comparison of the correlation contribution at the level of the second-order polarization propagator approximation (SOPPA) and MP2 to the static dipole polarizability of (1) Be, BeH-, BH, CH+, MgH-, AIH, SiH+, and GeH+; (2) BH3, CH4, NH3, H2O, HF, BF, and F2; and (3) N2, CO, CN-, HCN, C2H2, and HCHO. Fairly extended basis sets were used in the calculations. We find that the agreement with experimental values is improved in SOPPA and MP.2 over the results at the SCF level. The signs and magnitudes of the correlation contribution in SOPPA are similar to those obtained in analytical derivative MP2 calculations. However, it is not possible to say, in general, which method gives the largest correlation contribution or the best agreement with experiment, nor is it possible to make a priori prediction of the sign of the correlation contribution. For the first group of molecules, which have a quasi-degenerate ground state, additional CCDPPA and CCSDPPA calculations were performed and compared with polarizabilities obtained as analytical/numerical derivatives of the CCD and CCSD energies. The CCSDPPA results were found to be in better agreement with other calculations than were the SOPPA results, demonstrating the necessity of using methods based on infinite-order perturbation theory for these systems. © 1994 John Wiley & Sons, Inc.
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  • 175
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    International Journal of Quantum Chemistry 51 (1994), S. 173-180 
    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: Within the framework of the AMO-EHF approximation for the Hubbard model, it is shown that the band gap ΔE of an arbitrary regular alternant 1D π-system (polymer), having a singlet ground state, is different from zero, i.e., the ground state is a dielectric one. At least one of the three components of the energy gap - the topological, Δtop; the geometrical, Δgeom; or the correlation, Δcorr (combined via the equation ΔE = {Δcorr2 + (Δtop + Δgeom))2}1/2 - is different from zero. Numerical results for several 1D alternant polymers with conjugated π-systems are given. © 1994 John Wiley & Sons, Inc.
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  • 176
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    International Journal of Quantum Chemistry 51 (1994), S. 211-224 
    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 first nonrelativistic lower bound to the ground state of the lithium atom is give with E0 〉 -7.47816 au using the method of variance minimization and an extension of Temple's formula. With large Hylleraas-CI basis sets, high-precision upper bounds and isotope shifts are calculated for the three lowest 2S states of the lithium atom, which are best to date. © 1994 John Wiley & Sons, Inc.
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  • 177
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    International Journal of Quantum Chemistry 52 (1994), S. 177-189 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Using the Hartree-Fock and MP2 methods with bases of up to 6-31++G(2d, 2p) quality, the optimum geometry of the 1:2 and 2:1 (H2O)n… (HF)m complexes of water and hydrogen fluoride is searched in a systematic way. Two minimum-energy conformations are found for the 1:2 complex connected through a low-energy transition state. For the 2:1 complex, only one minimum-energy structure is obtained. The analysis of the geometries of the minima and their vibrational frequencies shows that none of them can be used to explain the existence of the H …F—H reverse complex detected experimentally. © 1994 John Wiley & Sons, Inc.
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  • 178
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    International Journal of Quantum Chemistry 52 (1994), S. 227-245 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The dynamical behavior of simple nonrigid molecules still attracts much interest both from experimentalists and theoreticians. On the one hand, modern laser-spectroscopic techniques like SEP allow for the detection of highly excited vibrational-rotational states of a molecule, and advanced theoretical methods, on the other hand, are more and more able to calculate accurate potential energy surfaces and to simulate the intramolecular dynamics. The aim of the present article was to contribute to the understanding of the dynamical properties of simple floppy molecules by means of a comparative study of the two triatomics HCN and HO2. Continuing our earlier work, we start from an analysis of the potential energy surface topography, then we investigate the classical dynamical behavior and the localization of the quantum states. Several conclusions of probably more general validity are drawn. © 1994 John Wiley & Sons, Inc.
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  • 179
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  • 180
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    International Journal of Quantum Chemistry 52 (1994), S. 267-280 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The elongation method, a theoretical tool to synthesize the electronic states of polymers, is applied within the framework of the density functional approach and using a linear combination of Gaussian-type orbitals. In this treatment, the wave function of a cluster is localized and the interaction with an attacking monomer is self-consistently calculated according to the Kohn-Sham equation. The reliability and the applicability of our treatment are examined by the application to a random hydrogen molecule cluster, comparing the results with those obtained by the usual diagonalization method for the whole system. The results show that this treatment efficiently provides the electronic states of the end part of aperiodic polymers. © 1994 John Wiley & Sons, Inc.
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  • 181
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    International Journal of Quantum Chemistry 52 (1994), S. 301-308 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A new approach to the description of the formation of spherulites in a polymer solution is proposed. It is based on an analytical scheme that takes into account the mass conservation law as a fundamental evolution equation. Three physically interesting cases are considered, both which, on deterministic and stochastic levels, can reflect an asymptotic behavior characteristic for spherulites, namely, R(t) ∝ t, where R(t) is a radius of the spherulite measured at instant t. A few examples of systems similar to that under study are mentioned. © 1994 John Wiley & Sons, Inc.
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  • 182
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    International Journal of Quantum Chemistry 52 (1994), S. 309-319 
    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 elongation method, which had already been proposed to calculate the electronic structure of aperiodic polymer efficiently, was applied to atactic polypropylene, with the approximation level of the extended Hückel method. The atomic populations thus calculated were found to be dependent sensitively on the tacticity of the polymer. Next, this elongation method was applied to the π-electron stacking system composed of ethylene and butadiene, etc. Excellent agreement was found between the elongation method and the usual extended Hückel calculations. Thus, the elongation method can confidently be applied to π-electron molecular crystal systems. Finally, the local density of states of polyacetylene with both cis-transoid and trans-cisoid structures was calculated. We found that the site with large local density of state in the valence band of a polymer chain gives large electron transfer to the site with large local density of state in the conduction band of another polymer chain. © 1994 John Wiley & Sons, Inc.
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  • 183
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    International Journal of Quantum Chemistry 52 (1994), S. 339-352 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Modifications of Witten-Sander diffusion-limited aggregation (DLA) were proposed. Effects caused by releasing boundary shape, nonfixed seed, and rotating biased drift on the morphology of the resulting DLA were examined. The diffusion-limited reaction on surfaces of DLA were also studied by performing a multifractal scaling analysis. © 1994 John Wiley & Sons, Inc.
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  • 184
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    International Journal of Quantum Chemistry 52 (1994), S. 425-435 
    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 multiparticle correlation expansion for the entropy of a classical monatomic liquid is presented. This entropy expresses the physical picture in which there is no free particle motion, but, rather, each atom moves within a cage formed by its neighbors. The liquid expansion, including only pair correlations, gives an excellent account of the experimental entropy of most liquid metals, of liquid argon, and of the hard-sphere liquid. The pair correlation entropy is well approximated by a universal function of temperature. Higher-order correlation entropy, due to n-particle irreducible correlations for n ≥ 3, is significant in only a few liquid metals, and its occurrence suggests the presence of n-body forces. When the liquid theory is applied to the study of melting, we discover the important classification of normal and anomalous melting, according to whether there is not or is a significant change in the electronic structure upon melting, and we discover the universal disordering entropy for melting of a monatomic crystal. Interesting directions for future research are extension to include orientational correlations of molecules, theoretical calculation of the entropy of water, application to the entropy of the amorphous state, and correlational entropy of compressed argon. We clarify the relation among different entropy expansions in the recent literature. © 1994 John Wiley & Sons, Inc.
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  • 185
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    International Journal of Quantum Chemistry 52 (1994), S. 673-680 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The equilibrium geometry and UV-visible spectra of C70 were examined using semiempirical INDO/2 and INDO/CI methods. The results obtained are in good accord with experimental results. On the basis of correct electronic spectra, calculations of the nonlinear third-order optical susceptibility (γijkl) of C70 were performed using the INDO/SDCI method combined with a sum-over-states expression. The calculated value for 〈γ〉 (-2 ω, ω, ω, O) is 0.882 × 10-33 esu (ω = 1.91 μm), which is in good agreement with observation. © 1994 John Wiley & Sons, Inc.
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  • 186
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    International Journal of Quantum Chemistry 49 (1994), S. 63-66 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 187
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    International Journal of Quantum Chemistry 49 (1994) 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 188
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    International Journal of Quantum Chemistry 49 (1994), S. 67-80 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The screened-Coulomb exchange model used first in the Xα method and later on in Kohn-Sham density functional theory is reexamined. Based on the well-elaborated framework of the local spin-density approximation, we show that this model is not well suited when systems with a finite number of electrons are concerned, because it does not respect the pair-density sum rule. A proper modification of the model is proposed by reformulating it in terms of a screened-exchange hole and ensuring the sum rule for this hole. As a result, it is shown how the static screened exchange in finite systems is accompanied by a conjugate antiscreened one. The possible consequences of this effect on the application of the screened-Coulomb exchange model are discussed. © 1994 John Wiley & Sons, Inc.
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  • 189
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    International Journal of Quantum Chemistry 49 (1994), S. 81-86 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A formula of the coefficient aN-K of the eigenpolynomials connected with the zero-order term's coefficient of the eigenpolynomials corresponding the k-order-induced subgraph's molecular fragments has been induced. From this formula, aN-K can be calculated and the contributions of the induced subgraph's molecular fragments to the stability and reactivity of the molecules are revealed. © 1994 John Wiley & Sons, Inc.
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  • 190
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    International Journal of Quantum Chemistry 49 (1994), S. 87-95 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The concept of internal connectivity associates to each eigenvector of the molecular graph a graph with signed edges. We show that the respective edge signs can be deduced without knowing the graph eigenvectors. The dependence of the edge signs on molecular structure is elucidated. The sign of an edge whose end vertices are νr and νs is found to be the result of separate interactions through all paths connecting the vertices νr and νs. The analysis of the edge signs is particularly simple in the case of acyclic systems. © 1994 John Wiley & Sons, Inc.
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  • 191
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    International Journal of Quantum Chemistry 49 (1994), S. 97-104 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The energy levels of small titanium oxide clusters [(TiO2)2, and (TiO2H)3, and (TiO2H)2] have been calculated using ab initio SCF methods. Both crystal and relaxed geometries have been considered. Systematic changes in the valencelevel structure resulting from geometry relaxation are found, which may be related to band-gap changes experimentally observed for small titanium oxide particles. In addition, a Ti—OH local surface state is found to be well described within a limited cluster model. © 1994 John Wiley & Sons, Inc.
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  • 192
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    International Journal of Quantum Chemistry 49 (1994), S. 145-146 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 193
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    International Journal of Quantum Chemistry 49 (1994), S. 147-157 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The electron-pair (intracule and extracule) densities of the first-row hydrides may be understood on the basis of the different chemical-bonding schemes in this series. Thus, the LiH pair densities show a strongly ionic nature and may be fairly well described by Li+H-. The CH-pair densities, on the other hand, may be approximated by the promolecular superposition of a carbon and a hydrogen atom with an accumulation of pair density in the internuclear region signifying covalency. In the case of FH, its pair densities show a predominately ionic structure and are closer to those of F- than to those of the promolecular superposition of a fluorine and a hydrogen atom. The slight deformation of longitudinal pair densities observed in FH is largely due to the presence of the H+. © 1994 John Wiley & Sons, Inc.
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  • 194
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    International Journal of Quantum Chemistry 49 (1994), S. 185-195 
    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: As the representative point on an electronic energy surface moves along any closed level curve, the corresponding electronic eigenvectors behave as does the normal to a Moebius strip when its foot is moved around the strip. This introduces a topology into the space of eigenvectors that is not envisaged in the definition of Hilbert space, but is fundamental to molecular quantum mechanics. Salient properties of these “non-Hilbertian” vector spaces are established. © 1994 John Wiley & Sons, Inc.
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  • 195
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    International Journal of Quantum Chemistry 49 (1994), S. 253-277 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: This article addresses the chemical aspects of electronegativity: (1) What is its present status in the chemical community? (2) What are the necessary chemical criteria for a quantitative definition? (3) To what extent do contemporary proposals satisfy these criteria? (4) What connection can be made between the traditional free-atom scales and an in situ electronegativity appropriate for a particular atom in a specific molecule or solid? A longstanding special feature of electronegativity has been the seeming inability to measure it in the laboratory and this aspect proves to be a key to its definition. © 1994 John Wiley & Sons, Inc.
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  • 196
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    International Journal of Quantum Chemistry 49 (1994), S. 279-290 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Germanium chemical shifts were studied theoretically by the ab initio molecular orbital method. The compounds studied were GeMe4-xClx and GeMe4-xHx(x = 0-4). The calculated values of the germanium chemical shifts agreed well with the available experimental values. The germanium chemical shift is due to the p-electron mechanism that reflects the ligand electronic effect on the p-p* excitation term in the second-order paramagnetic term. For GeMe4-xHx, the chemical shift is almost linear to the number of the ligand, x. On the other hand, a U-shaped dependence is predicted for the chemical shifts of the GeMe4-xClx series and is shown to be caused by the strong and nonadditive electron-withdrawing ability of the Cl ligand. The diamagnetic contribution is relatively small for the chemical shift and is determined solely by a structural factor. © 1994 John Wiley & Sons, Inc.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
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  • 197
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    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 49 (1994), S. 291-298 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: For the first time, we obtain practical density matrices approximately N-representable by correlated-determinant wave functions, which are functionals of the electron density and entirely defined by information obtainable from the X-ray coherent diffraction experiment. © 1994 John Wiley & Sons, Inc.
    Additional Material: 1 Ill.
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  • 198
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 49 (1994), S. 239-251 
    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: Chemical binding is modeled through interatomic charge transfer and accumulation of electron density at the bond center using the concepts of electronegativity and hardness parameters defined for the bond region. The generalized electronegativity and hardness parameters for the up- and down-spin electrons are also defined within the framework of spin-polarized density functional theory, leading to the formulation of covalent binding in molecules in terms of a two-way flow of unpaired electrons between the atoms. The associated energy changes corresponding to these descriptions are shown to provide quite accurate predictions of bond energies for simple heteronuclear diatomic molecules. © 1994 John Wiley & Sons, Inc.
    Additional Material: 2 Tab.
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  • 199
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 52 (1994), S. 993-1010 
    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 calculate the first ionization potential of atoms (3 ≤ Z ≤ 54) by means of a nonlocal density functional approach and the results are compared with those obtained using other recent density functional approaches based on density gradients. In these calculations, we use a nonlocal weighted spin-density approximation of exchange effects and a local spin-density approximation of Coulomb correlation, both based on novel forms of the pair-correlation functions. We also calculate the total energies of the He, Be, and Ne isoelectronic series. © 1994 John Wiley & Sons, Inc.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
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  • 200
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 49 (1994), S. 321-342 
    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: With the density functional theory as the underlying framework, the modeling of the ground-state density p(r), using fragments or bonds as appropriate, is considered in both free molecules and in some condensed phases. Emphasis is placed on bringing the models into contact with both first-principles quantum mechanics and available diffraction experiments. Clusters of alkali metals are specifically referred to, since cluster science affords a bridge between the quantum chemistry of small molecules and condensed phases. Finally, amorphous silicon and both solid and liquid alkali metals are considered. © 1994 John Wiley & Sons, Inc.
    Additional Material: 10 Ill.
    Type of Medium: Electronic Resource
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