Library

Your email was sent successfully. Check your inbox.

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

Proceed reservation?

Export
Filter
  • 1985-1989  (1,244)
  • Atomic, Molecular and Optical Physics  (1,119)
  • Magnetic resonance imaging
  • Nuclear reactions
Material
Years
Year
  • 1
    ISSN: 1432-1440
    Keywords: Periarteritis nodosa ; Magnetic resonance imaging ; Cerebral lesions
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary The course is reported of a patient with periarteritis nodosa who initially presented with neurological symptoms. Multiple cerebral lesions were documented by the first magnetic resonance imaging (MRI) investigation. The majority of these had disappeared completely in the follow-up MRI studies. In contrast to neurological improvement the patient eventually died due to multiorgan failure. Postmortem histological examination revealed no pathological findings in the brain except one single necrotic area already known from MRI. Remissions of histological and angiographic alterations in periarteritis nodosa have been described as “local healing” leading to fibrosis and scarring. Our findings suggest that restitutio ad integrum may occur, at least in cerebral lesions.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 2
    Electronic Resource
    Electronic Resource
    Springer
    Surgical and radiologic anatomy 11 (1989), S. 155-161 
    ISSN: 1279-8517
    Keywords: Brain stem ; Magnetic resonance imaging ; Anatomy
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Description / Table of Contents: Résumé A partir d'une exploration IRM de la fosse postérieure de 30 sujets volontaires sains une corrélation anatomoradiologique a été effectuée. L'examen fut pratiqué sur un appareil CGR Magniscan de 0,5 Tesla avec une séquence d'inversion récupération (TI: 21 ms, Tr. 2 000 ms, Ti: 500 ms). Cette séquence nous paraît être celle qui visualise le mieux la substance grise, la substance blanche et le liquide cérébrospinal. Afin d'étudier la configuration des principales structures du tronc cérébral 8 plans de coupes horizontales et 3 sagittales sont proposés.
    Notes: Summary Magnetic resonance imaging of 30 normal volunteers' posterior fossae was performed on a CGR Magniscan machine with a magnetic field strength of 0,5 Tesla. We chose the inversion recovery signal with a Tr of 2,000 ms, a TE of 21 ms and an inverse time of 500 ms. This sequence gives a better definition of the grey matter, the white matter and the CSF. To study the brain stem we suggest 8 horizontal and 3 sagittal sections.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 3
    Electronic Resource
    Electronic Resource
    Springer
    Abdominal imaging 14 (1989), S. 308-310 
    ISSN: 1432-0509
    Keywords: Hemangioma, spleen ; Thrombocytopenia ; Magnetic resonance imaging
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract In contrast to the only previously published description, the magnetic resonance appearance of a splenic hemangioma was markedly heterogeneous on T2-weighted images due to extensive infarction and large vascular pools. Magnetic resonance images correlated precisely with the pathological findings. The hemangioma caused thrombocytopenia, a well-documented albeit rare hematologic phenomenon associated with visceral hemangioma.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 4
    Electronic Resource
    Electronic Resource
    Springer
    Neuroradiology 31 (1989), S. 129-133 
    ISSN: 1432-1920
    Keywords: Magnetic resonance imaging ; Computed tomography ; Brain stem tumour ; Brain stem haemorrhage ; Brain stem infarction
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Ninety-six magnetic resonance imaging (MRI) studies demonstrating solitary brain stem lesions were reviewed in order to establish distinguishing features between tumours and other lesions. Histological confirmation of the radiological diagnoses was obtained in 33% of patients. The morphology of the lesion rather than its signal characteristics was the most useful feature in differential diagnosis, except after haemorrhage. However, areas of abnormal T2 recovery time were significantly more extensive than areas of abnormal T1 recovery time in tumours at presentation. In other lesions and in tumours following radiotherapy induced regression, the extent of abnormal T1 and T2 signal was the same. Possible reasons for this observation are discussed. The accuracy of computed tomography (CT) and MRI were similar for lesions causing brain stem expansion but for small lesions MRI was more sensitive and provided better topographical information.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 5
    ISSN: 1432-1920
    Keywords: Magnetic resonance imaging ; Cerebral angiography ; Atrial myxoma
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary A case of left atrial myxoma presenting exclusively with neurological symptoms, studied with magnetic resonance imaging (MRI) combined with cerebral angiography and computed tomography (CT) is reported. Typical angiographic findings suggested the diagnosis of myxoma. MRI showed multiple ischemic lesions disseminated throughout the entire brain, some of which had been clinically asymptomatic. Because of its sensitivity in identifying small cerebral infarcts, MRI should prove in the future to be a first-choice technique in the evaluation of the presence of and extent of cerebral involvement in embolic left atrial myxoma.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 6
    Electronic Resource
    Electronic Resource
    Springer
    Neuroradiology 31 (1989), S. 213-216 
    ISSN: 1432-1920
    Keywords: Magnetic resonance imaging ; Spine ; 3DFT ; Gradient echo
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary A prospective study of 16 patients was performed to compare quantitatively a contiguous single slice 2DFT version with a 3DFT version of a short TR, variable flip angle, gradient echo (GRASS) pulse sequence. The 3DFT GRASS scans had higher signal-to-noise ratios (SNR) of cord and CSF compared to the single slice 2DFT GRASS scans. The 3DFT GRASS scans, however, had lower CSF-cord and CSF-disc contrast than the single slice 2DFT version. The 3DFT GRASS sequence demonstrated comparable contrast only on the end slices of an imaging volume suggesting influence of an entry phenomenon. The lower CSF-cord and CSF-disc contrast of the 3DFT GRASS technique diminished its usefulness in the diagnosis of cervical disc disease compared to the single slice 2DFT GRASS technique. Two different slice thicknesses (3 mm and 5 mm) were investigated with the 2DFT GRASS technique and found to be comparable although the 3 mm scans had sharper disc and dural margins because of less partial volume artifact.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 7
    Electronic Resource
    Electronic Resource
    Springer
    Neuroradiology 31 (1989), S. 382-385 
    ISSN: 1432-1920
    Keywords: Cervical spine ; Disk herniation ; Myelography ; Magnetic resonance imaging
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Eleven operated herniated disks in 10 patients were evaluated preoperatively with plain films, myelography and magnetic resonance imaging. Plain X-ray was a valuable supplement to MRI for studying the bony changes. Myelography showed 7 of 11 herniated disks while MRI gave correct diagnosis in all. It is concluded that MRI can replace myelography and computerized tomography in the preoperative evaluation of cervical herniated disk. The other examinations may be supplementary in some cases.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 8
    Electronic Resource
    Electronic Resource
    Springer
    Neuroradiology 31 (1989), S. 430-432 
    ISSN: 1432-1920
    Keywords: Amnesia ; Glioblastoma ; Hippocampal formation ; Magnetic resonance imaging
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary The authors report a unique case of glioblastoma which caused permanent amnesia. Magnetic resonance imaging showed the lesion to be limited to the hippocampal formation bilaterally. Although glioblastoma extends frequently into fiber pathways and expands into the opposite cerebral hemisphere, making a “butterfly” lesion, it is unusual for it to invade the limbic system selectively to this extent.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 9
    ISSN: 1432-1920
    Keywords: Thoracic disc herniation ; Spine, intervertebral discs ; Spine, MR studies ; Spinal cord, compression ; Contrast media ; Magnetic resonance imaging
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary The Gd-DTPA-enhanced magnetic resonance findings in two patients with herniated thoracic intervertebral discs are reported. The first patient was a 56-year-old woman with a small subligamentous T6-7 disc herniation, slightly lateralized to the right. The second patient was a 51-year-old man with a central and right posterolateral disc herniation, including a large calcified fragment, at the T8-9 level. The nonenhanced MR examination revealed the presence of an extradural mass lesion in both patients, impinging upon the dural sac and compressing and displacing the spinal cord posteriorly. The lesion was slightly hypointense on both T1- and T2-weighted spin echo sequences. Following intravenous injection of Gd-DTPA in a dosage of 0.1 mmol/kg body weight, enhancement of the posterior longitudinal ligament was noted and triangular areas of contrast uptake were seen to occur in the epidural space above and below the herniated disc. At surgery, they were found to correspond to dilated and congested epidural veins.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 10
    Electronic Resource
    Electronic Resource
    Springer
    Neuroradiology 31 (1989), S. 276-277 
    ISSN: 1432-1920
    Keywords: Cockayne syndrome ; White matter ; Magnetic resonance imaging
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary MRI findings are reported from two patients with Cockayne syndrome (CS) type I, aged 11 and 37 years. Changes were compatible with diffuse white matter hypomyelination. Basal ganglia calcification was present in both, marked cerebellar atrophy in the older patient. MRI may support the diagnosis of CS in the appropriate clinical context. The view that CS is a dysmyelinating disorder is further substantiated.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 11
    Electronic Resource
    Electronic Resource
    Springer
    Neuroradiology 31 (1989), S. 177-179 
    ISSN: 1432-1920
    Keywords: Malignant fibrous histiocytoma ; Computed tomography ; Magnetic resonance imaging
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary A rare case of primary MFH of the brain is described together with the CT and MRI findings. The radiological appearance of this tumor is discussed in conjunction with the material published in other case reports.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 12
    Electronic Resource
    Electronic Resource
    Springer
    Neuroradiology 31 (1989), S. 293-298 
    ISSN: 1432-1920
    Keywords: Pituitary microadenoma ; Magnetic resonance imaging ; Gadolinium DTPA ; Computed tomography
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Ten patients with biochemical evidence of a hormonally active pituitary adenoma were examined by dynamic contrast enhanced computed tomography (CT) and then by pre and post Gadolinium-DTPA (Gd-DTPA) enhanced magnetic resonance imaging (MRI). Excluding one false positive case, CT and unenhanced MRI were comparable in the detection of microadenoma. Post Gd-DTPA examination gave more clear evidence of the actual adenoma in two patients and aided in the demonstration of a third. However, in two others all imaging techniques failed to demonstrate the microadenoma subsequently found at surgery. On the post enhancement MRI it was easier to assess the relationship of a tumour to the cavernous sinus and to visualise the relationships of the parasellar carotid arteries.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 13
    Electronic Resource
    Electronic Resource
    Springer
    Neuroradiology 31 (1989), S. 403-407 
    ISSN: 1432-1920
    Keywords: Vertebral artery ; Basilar artery ; Arterial occlusion ; Magnetic resonance imaging
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Magnetic resonance (MR) images of nine patients with intracranial vertebral artery occlusion (five proved, four presumed) have been reviewed. In two of nine, both vertebral arteries were occluded and in five of the nine, the basilar artery was also blocked. All occluded arteries showed absence of flow void and were clearly demonstrated as mildly hypo-∼mildly hyperintense structures to brainstem parenchyma on the T1-weighted images. In two of five patients with basilar artery occlusion, retrograde filling of the distal basilar artery was detected. Thus, MR imaging, in particular the T1-weighted image, is a pertinent diagnostic modality for evaluating intracranial vertebral artery occlusion. Angiography does not seem to be required for confirmation.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 14
    Electronic Resource
    Electronic Resource
    Springer
    Neuroradiology 31 (1989), S. 190-192 
    ISSN: 1432-1920
    Keywords: Epidural lipomatosis ; Lumbar myelography ; Magnetic resonance imaging
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Epidural lipomatosis may be unassociated with steroid use and should be considered in the differential diagnosis of lumbar radiculopathy. This may cause widening of the spinal canal on plain film and complete block on myelography. CT or MRI is diagnostic.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 15
    Electronic Resource
    Electronic Resource
    Springer
    Neuroradiology 31 (1989), S. 98-101 
    ISSN: 1432-1920
    Keywords: Brain cysts ; Anomalies, congenital ; Magnetic resonance imaging ; Computed tomography
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Two cases of large asymptomatic cysts of the lateral ventricle are presented. The cyst walls or cyst contours were demonstrated well by proton density-weighted or T2-weighted spin echo images. These cysts are being detected as incidental findings in increasing frequency with the increasing use of MR imaging. Our data and review of the literature suggest that surgical intervention is not necessarily warranted, but that careful clinical evaluation is indicated. The diagnostic problem of intraventricular cysts is also discussed.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 16
    Electronic Resource
    Electronic Resource
    Springer
    Neuroradiology 31 (1989), S. 258-262 
    ISSN: 1432-1920
    Keywords: Neuro-Behçet's syndrome ; Behçet's syndrome ; Brain stem type neuro-Behçet's syndrome ; Magnetic resonance imaging
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Brain stem type neuro-Behçet's syndrome was studied with enhanced CT and MRI during the acute and chronic stage of the illness. During the acute stage, brain CT revealed a low density lesion in the brain stem extending from the lower pons up to the midbrain ventrolaterally with marginal enhancement effect. T2-weighted image showed a high signal intensity lesion in the brain stem which mainly involved the basis ponti, tegmentum, tectum and cerebral peduncle. During the chronic stage, the lesion became low in signal intensity with T2-weighted image and reduced in its size without enhancement in brain CT. The prolonged relaxation time of the lesions was gradually normalized with steroid treatment. Sequential brain CT with enhancement and MRI study with T1- and T2-weighted images were useful to detect the lesions and to evaluate the activity in the neuro-Behçet's syndrome.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 17
    ISSN: 1432-1920
    Keywords: Brain ; Magnetic resonance imaging ; Cavernous angioma ; Arteriovenous malformation ; (AVM) ; Venous angioma
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Twelve patients with cerebral vascular malformations (5 cavernous angiomas, 1 thrombosed arteriovenous malformation, and 6 venous angiomas) were studied with magnetic resonance (MR) imaging. All lesions were clearly depicted. Characteristic MR findings were obtained mainly on T2-weighted images: a markedly low intensity area was always seen. The margins of arteriovenous malformation (AVM) and venous angioma were irregular while those of cavernous angioma were smooth in all planes on T2-weighted images. Gradient-echo (GrE) pulse sequences were more sensitive than T2-weighted spin echo (SE) in lesion detection. MR imaging could play an important role in the differential diagnosis of cerebral vascular malformations.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 18
    Electronic Resource
    Electronic Resource
    Springer
    Skeletal radiology 18 (1989), S. 253-259 
    ISSN: 1432-2161
    Keywords: Fibrous metaphyseal defect ; Magnetic resonance imaging ; Determination of origin
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract Sixteen patients with fibrous metaphyseal defects were examined with both plain radiography and magnetic resonance (MR) imaging. Depending on the age of the fibrous metaphyseal defects, characteristic radiomorphologic changes were found which correlated well with MR images. Following intravenous Gadolinium-DTPA injection, fibrous metaphyseal defects invariably exhibited a hyperintense border and signal enhancement. Healed lesions exhibited a transition to normal bone marrow. A line through the maximum longitudinal diameter of a fibrous metaphyseal defect invariably led to a point of tendinous or ligamentous insertion. Coronal MR images demonstrated the maximum longitudinal extension and the respective inserting tendon or ligamentous structure at the epiphyseal line.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 19
    ISSN: 1432-2161
    Keywords: Magnetic resonance imaging ; Pulse sequences ; Primary bone tumour
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract A prospective magnetic resonance imaging (MRI) study was carried out in 13 patients (19 examinations) with primary bone tumours to assess the relative value of each of four pulse sequences in showing the extent and nature of the lesion. The four pulse sequences used were a T1-weighted spin-echo (SE544/44), a T2-weighted spin echo (SE1500/80), a short TI inversion recovery (STIR) (IR500/100/44), and a partial saturation (PS) (PS500/22) with field echo data collection. For soft tissue disease the combination of PS and STIR gave better definition of the boundary of the tumour than the more conventional T1 and T2-weighted spin echo sequences. For the demonstration of bone cortex, periosteal change and calcification, T1 and T2-weighted spin echo sequences were better. However, for calcified tissues, plain radiographs were better than either MRI combination. On the assumption that plain films will be available in all cases, PS and STIR sequences could therefore be substituted for T1 and T2-weighted spin echo sequences allowing an increase in soft tissue detectability for lesions in both red and yellow marrow.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 20
    Electronic Resource
    Electronic Resource
    Springer
    Skeletal radiology 18 (1989), S. 523-526 
    ISSN: 1432-2161
    Keywords: Spine ; Scheuermann disease ; Magnetic resonance imaging ; Disc degeneration
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract Comparison of the radiographic signs of Scheuermann disease and the corresponding disc degeneration on thoracolumbar magnetic resonance (MR) images was made in 21 young patients. Marginal sclerosis, Schmorl nodes and narrowed disc spaces, but not irregular or wedge-shaped end-plates, were significantly associated with disc degeneration. Fifty-five percent of the discs in the patients with Scheuermann disease were abnormal on MRI, compared with 10% in asymptomatic controls. Our study confirms that thoracolumbar disc degeneration is enhanced in 20-year-old patients with low back pain who have radiological evidence of Scheuermann disease.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 21
    ISSN: 1432-2161
    Keywords: Disc ; Disc disease ; Disc extrusion ; Magnetic resonance imaging
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract Magnetic resonance (MR) imaging is useful in evaluating a variety of spinal pathologies including intervertebral disc disease. Herniated discs are commonly believed to undergo premature degeneration and produce low intensity signal on T2-weighted images. We reviewed 154 patients who were studied for disc herniations or other pathology. Fifty-nine (38%) had disc herniations and 7 of these (5%) had a fragment that was hyperintense with respect to the adjacent intervertebral disc on T2-weighted images. It is hypothesized that some disc fragments may contain a higher water content that causes prolongation of the T2 signal. The bright signal which is therefore seen on long TR long TE (T2-weighted) images may be a useful sign suggesting herniation or extrusion.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 22
    Electronic Resource
    Electronic Resource
    Springer
    Skeletal radiology 18 (1989), S. 585-590 
    ISSN: 1432-2161
    Keywords: Soft tissue tumors ; Bone tumors ; Magnetic resonance imaging ; Low field strength
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract Extremely low field magnetic resonance imaging (MRI) was evaluated in 16 patients with bone and soft tissue tumors, both benign and malignant. Twelve of the lesions were located in the lower extremity, 2 in the gluteal and 2 in the shoulder region. The findings were compared to the results of computed tomography (CT). Low signal-to-noise ratio and poor spatial resolution result in an image quality which is inferior to that obtained with MR imaging at higher field strengths. In spite of this, the diagnostic information seems to be at least comparable to that obtained from CT.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 23
    ISSN: 1432-2161
    Keywords: Magnetic resonance imaging ; Gadolinium-DTPA ; Rheumatoid arthritis ; Dynamic magnetic resonance imaging
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract Thirty-four joints (19 knees, 15 wrists) of 31 patients suffering from rheumatoid arthritis and related disorders were examined prior to and following intravenous administration of Gadolinium-DTPA (0.1 mmol/kg body weight). T1-weighted spin-echo sequences and the gradient-echo technique FLASH were applied. FLASH scanning was used for the registration of the time-dependent changes of signal intensity following Gd-DTPA. Synovial proliferations exhibited a rapid and marked increase of signal intensity whereas fatty tissue, bone marrow, muscle and synovial effusion demonstrated only minor changes, causing enhanced contrast between synovial pannus and joint effusion or other neighbouring structures. Within the synovial pannus, ratios (absolute signal increase) of 131.3±53.4% and 122.9±51.1% were found in T1-weighted spin-echo and in FLASH sequences respectively. The average signal increase gradient of pannus (108.2±70.6%/min) was significantly (p〈0.001) different from muscle (13.4±7.8%/min), fatty tissue (10.2±8.4%/min), bone marrow (5.5±7.1%/min), and joint effusion (14.7±7.8%/min).
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 24
    Electronic Resource
    Electronic Resource
    Springer
    European journal of pediatrics 149 (1989), S. 162-163 
    ISSN: 1432-1076
    Keywords: Antithrombin III ; l-Asparaginase ; Magnetic resonance imaging ; Osteonecrosis
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract We report a child with acute lymphocytic leukaemia who developed simultaneous osteonecrosis of vertebrae and cerebral thrombosis duringl-asparaginase therapy. Fibrinogen, antithrombin III and plasminogen were decreased. Fresh frozen plasma in addition to antithrombin III concentrates were used to replenish these haemostatic proteins.l-asparaginase induced coagulopathy may cause osteonecrosis.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 25
    Electronic Resource
    Electronic Resource
    Springer
    Journal of neurology 236 (1989), S. 177-181 
    ISSN: 1432-1459
    Keywords: Cheiro-oral syndrome ; Magnetic resonance imaging ; Computed tomography ; Central gyrus ; Thalamus-Brain stem
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Four cases of the cheiro-oral syndrome are reported, with a review of the clinical symptoms and signs and the neuroradiological methods used to demonstrate the responsible lesion. In each case, angiography, computed tomography (CT) and magnetic resonance imaging (MRI) were performed. The lesion was found in the thalamus in three cases and in the pons in one. Infarction had occurred in three cases and haemorrhage in one. Angiography revealed normal findings in all cases. CT at the onset of the symptoms demonstrated a small haemorrhage in the thalamus in one case but was not helpful in the others, and MRI was required to identify infarction. The anatomical sites responsible for the cheirooral syndrome have been reported to be in the central gyrus, in the thalamus, and in the brain stem. The clinical symptoms and signs reported in the literature and in our four cases are reviewed to evaluate aetiological factors and clinical features according to the three different sites of lesions causing this syndrome.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 26
    Electronic Resource
    Electronic Resource
    Springer
    Journal of neurology 236 (1989), S. 255-259 
    ISSN: 1432-1459
    Keywords: Japanese B encephalitis ; X-ray computed tomography ; Magnetic resonance imaging ; Geriatrics
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Neurological, computed tomography (CT) and magnetic resonance imaging (MRI) findings were recorded from 13 patients with Japanese encephalitis (JE) in the Kurume region diagnosed by serological criteria. The patients averaged 63 years of age, and 5 were older than 70 years. The serological data mostly indicated a primary response. Hemiplegia and tetraplegia were common, together with extrapyramidal signs. A few cases had a stroke-like onset and cerebral haemorrhage during the course of JE. CT and MRI in 7 cases revealed abnormalities in the thalamus and basal ganglia including the putamen. The CT and MRI findings from the acute stage to the convalescent stage were considered to be characteristic of JE.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 27
    ISSN: 1432-1459
    Keywords: Sinus thrombosis ; Computed tomography ; Magnetic resonance imaging ; Thalamus
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary The case is reported of a patient with primary thrombosis of the internal cerebral veins who presented initially with unilateral and later developed bilateral thalamic lesions revealed by computed tomography. Magnetic resonance imaging and angiography confirmed the diagnosis. Upon anti-coagulation the patient recovered nearly completely.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 28
    ISSN: 1432-1459
    Keywords: Multiple sclerosis ; Diagnosis ; Electrophysiological tests ; Magnetic resonance imaging
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Sixty multiple sclerosis (MS) patients (33 definite, 13 probale and 14 suspected were investigated by computed tomography (CT), magnetic resonance imaging (MRI), multimodality evoked potentials (EPs) and cerebrospinal fluid (CSF) electrophoresis. MRI abnormalities were found in 50 cases, while at least one abnormal evoked potential was detected in each of 52 cases. Brain-stem auditory evoked potentials were more sensitive than MRI for the detection of brainstem involvement. All the patients with oligoclonal bands had abnormal MRI and none of the patients with normal MRI had oligoclonal bands in the CSF. The number and the extent of MRI lesions were significantly correlated with the duration of disease and with the degree of disability. Our observations stress the importance of the combined use of MRI and EPs in detecting silent CNS lesions in MS patients.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 29
    Electronic Resource
    Electronic Resource
    Springer
    Journal of neurology 236 (1989), S. 115-116 
    ISSN: 1432-1459
    Keywords: Palatal myoclonus ; Inferior olive ; Magnetic resonance imaging ; Pseudohypertrophy
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Four patients with palatal myoclonus (PM) were studied with magnetic resonance imaging (MRI). Increased signal intensity and bilateral enlargement of the inferior olives were recognized in two patients with bilateral PM, pontine haemorrhage and neuro-Behçet disease, and a similar olivary change on the contralateral side was noted in a case of pontine infarction with unilateral PM. These findings were consistent with the pathology. The changes were more obvious in proton density-weighted images than in T2-weighted images, which thus differ from the changes in common gliosis. The other patient with the syndrome of PM and progressive ataxia did not show any olivary change. These changes on MRI are considered to indicate pseudo-hypertrophy of the inferior olives, although this is not consistently shown by the imaging method.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 30
    Electronic Resource
    Electronic Resource
    Springer
    Journal of neurology 236 (1989), S. 117-119 
    ISSN: 1432-1459
    Keywords: Cavernous angioma ; Optic tract ; Magnetic resonance imaging
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary A cavernous angioma of the right optic tract in a 35-year-old man is presented. The patient suffered from headaches and had a left homonymous visual field defect after subarachnoid haemorrhage and an intracerebral haematoma in the right temporomedial region, revealed by computed tomography (CT). Follow-up CT showed a small contrast-enhanced lesion in the right suprasellar and parasellar cistern. Angiography on three occasions did not reveal a vascular lesion. Magnetic resonance imaging was helpful both for diagnosis and planning surgical therapy. It showed typical signs of a cavernous angioma of the right optic tract; the diagnosis was confirmed by surgery and histological examination. This appears to be the first reported case of a cavernous angioma of the optic tract.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 31
    ISSN: 1432-1459
    Keywords: Chronic inflammatory demyelinating polyneuropathy ; Cranial nerve lesions ; Magnetic resonance imaging ; Nerve biopsy
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Five cases of chronic inflammatory demyelinating polyneuropathy are described in which cranial nerve involvement accompanied a more generalized neuropathy. Clinical, electrophysiological, radiological and nerve biopsy findings are presented. Cranial nerve lesions in this form of polyneuropathy may be related to lesions of the peripheral nerves or of the central nervous system, when they may be accompanied by MRI evidence of more widespread CNS demyelinating lesions. In cases of early onset, the occurrence of focal cranial nerve lesions may serve to distinguish chronic inflammatory from inherited demyelinating polyneuropathies.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 32
    ISSN: 1432-1459
    Keywords: Carbon monoxide poisoning ; Midbrain syndrome ; Visual evoked potentials ; Computed tomography ; Magnetic resonance imaging
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Five patients (aged 19–52 years) were treated for a midbrain syndrome due to acute carbon monoxide poisoning and had clinical follow-up investigations for up to 18 months. Three patients recovered with minor neurological and neuropsychological deficits and resumed their premorbid life-style. One patient had normal findings, while the fifth remained in a permanent vegetative state. Initial CT of the brain may fail to detect low-density lesions in the globus pallidus. If present, these lesions may either have disappeared, diminished, or remained unchanged at follow-up. Long-term outcome seems to show a closer link to white matter changes, which are at present best investigated by magnetic resonance imaging. The additional value of determining visual evoked responses at repeated follow-up is suggested by the present investigation.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 33
    Electronic Resource
    Electronic Resource
    Springer
    Child's nervous system 5 (1989), S. 172-176 
    ISSN: 1433-0350
    Keywords: Pineal cyst ; Pineal tumor ; Pineal lesion ; Magnetic resonance imaging
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract Thirty-two cases of pineal cyst diagnosed by magnetic resonance imaging (MRI) were reviewed and are described. The pineal cyst was demonstrated to be an area with slightly less intensity than the surrounding tissue and with slightly greater intensity than the CSF on T1-weighted images. On the T2-weighted images this lesion was identified as a high-intensity area with smooth margins and was homogeneous in nature. In three cases presenting with headache, compression of the vein of Galen was identified, and compression of the quadrigeminal plate was demonstrated in five cases. No patients presented with both pineal and quadrigeminal lesions. Of the cases, 63% were not detected by CT scanning alone. There were two cases in which the cyst ruptured and collapsed spontaneously during follow-up. It is emphasized that the presence of this lesion, which was more frequent than previously expected, should be kept in mind when diagnosing pineal tumors and should not be misdiagnosed. Surgery should not be undertaken unless the lesion produces symptoms due to the compression of the quadrigeminal plate, aqueduct, or the vein of Galen.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 34
    Electronic Resource
    Electronic Resource
    Springer
    Child's nervous system 5 (1989), S. 371-373 
    ISSN: 1433-0350
    Keywords: Temporal encephalocele ; Cerebral angiography ; Magnetic resonance imaging
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract An unusual case of temporal encephalocele is presented in this report. A large temporal mass was detected prenatally by ultrasound and following delivery by caesarian section. It was determined to be a large temporal encephalocele with extensive invasion into the subtemporal, facial and cervical regions. This case is presented because of the unique pathology of this congenital malformation and the extensive surgery that was required. The management and the clinical and radiological features are discussed.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 35
    Electronic Resource
    Electronic Resource
    Springer
    European archives of psychiatry and clinical neuroscience 238 (1989), S. 225-230 
    ISSN: 1433-8491
    Keywords: Magnetic resonance imaging ; Friedreich's ataxia ; Spinal cord atrophy ; MRI evaluation of the brain stem
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary The severity of Friedreich's ataxia was graded in ten patients by clinical examination and in five by use of posturography. These data were compared with neuroradiology findings. CT-confirmed infratentorial atrophy occured only in advanced cases of Friedreich's ataxia; the correlation with the clinical score was poor. On mid-sagittal MRI planes the diameters of fourth ventricle, brain stem at the level of the inferior olive and spinal cord at the levels of the foramen magnum and C3 were measured. Patients with Friedreich's ataxia had significant MRI-confirmed atrophy of the cranial spinal cord as compared with a normal, age-matched control group. This was also observed in patients with Friedreich's ataxia in the early stages. A reliable correlation between atrophy of the cranial spinal cord and the clinical score, however, could again not be found. MRI exploration of the cranial spinal cord may be recommended as an additional diagnostic marker in Friedreich's ataxia.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 36
    Electronic Resource
    Electronic Resource
    Springer
    Journal of neurology 236 (1989), S. 487-488 
    ISSN: 1432-1459
    Keywords: Baló's concentric sclerosis ; Magnetic resonance imaging ; Oligoclonal CSF IgG banding
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary An intra vitam diagnosis of Baló's concentric sclerosis in a 39-year-old male is described. To our knowledge this is the first reported case of ante-mortem diagnosis based solely on magnetic resonance imaging (MRI) findings. MRI showed features unique to this process. After high-dose intravenous therapy with prednisone, the clinical symptoms improved, and MRI showed marked changes of the concentric lesions.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 37
    ISSN: 1432-1459
    Keywords: Status epilepticus ; Computed tomography ; Magnetic resonance imaging ; Single-photon emission computed tomography ; Cerebral oedema
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary A 35-year-old female patient suffering from epilepsy was examined during status epilepticus with simple partial and complex partial seizures by means of EEG, CT, MRI and ictal SPECT. All these examinations showed focal abnormalities with identical location due to oedema and hypervascularisation; these were, however, absent during examinations carried out before and after status epilepticus.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 38
    ISSN: 1619-7089
    Keywords: Bone marrow diseases ; Radionuclide imaging ; Magnetic resonance imaging ; Lymphoma ; Plasmacytoma
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract In 63 patients with primary extramedullary malignant lymphoma or plasmacytoma, a study was performed in order to evaluate bone marrow involvement. All patients underwent a 99mTc microcolloid bone marrow whole body imaging (scintigraphy), using a gamma camera interfaced with a computer, followed by nuclear magnetic resonance bone marrow imaging (MRI), (1.5 Tesla). MR images were made of the lumbosacral region, the pelvic region, both femoral and other parts of the skeleton, according to focal lesions in the scintigraphy. A posterior iliac crest bone marrow biopsy was used as a standard reference. In the present study, both scintigraphy and MRI showed a dissiminated or focal involvement or a combination of both. In 53 of the 63 patients (84%) the results were in accordance. Pathological MR signals or pathological findings in scintigraphy did not always correspond to tumorous bone marrow involvement, and were shown to reflect reactive changes in the central part of the skeleton in combination with a periphery radionuclide extention interpreted as a periphery compensatory hematopoetic proliferation. The negative predictive value of scintigraphy and MRI was 92% and 100%, respectively. When combining the results of both examinations, the positive predictive value increased from 49% to 58%, if the bone marrow biopsy is accepted as gold standard. The results indicate that bone marrow investigation performed simultaneously using scintigraphy and MRI is superior both to the use of either of the methods alone and to the traditional iliac crest bone marrow biopsy.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 39
    Electronic Resource
    Electronic Resource
    Springer
    Langenbeck's archives of surgery 374 (1989), S. 349-357 
    ISSN: 1435-2451
    Keywords: Magnetic resonance imaging ; Thoracic aortic surgery ; Follow-up
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Description / Table of Contents: Zusammenfassung Zwecks überprüfung, inwieweit die Kernspintomographie, die mit gutem Erfolg bereits in der präoperativen Diagnostik eingesetzt wird, eine sinnvolle Bereicherung des diagnostischen Instrumentariums bei der postoperativen Kontrolle thorakaler Aortenerkrankungen darstellt, haben wir zwischen dem 1. 4. 1986 und 30. 3. 1988 30 Patienten (20 männlich, 10 weiblich, mittleres Alter 53 Jahre ± 13,7 Jahre) nach Operation an der thorakalen Aorta kernspintomographisch untersucht. Es lagen 19 arteriosklerotische Aneurysmen, 10 Dissektionen sowie ein Tumor der , Aorta descendens vor. In allen 30 Patienten gelang es, kernspintomographisch postoperativ die Ergebnisse der chirurgischen Maßnahmen zu dokumentieren. Es konnten im frühen postoperativen Stadium Komplikationen ausgeschlossen bzw., wie in einem Fall eine retrograde Aortendissektion oder einem anderen ein Hämatoperikard nachgewiesen werden. In der postoperativen Verlaufskontrolle aortaler Dissektionen ließ sich eine aneurysmatische Dilatation der dissezierten Aorta distal der implantierten Prothese in allen Fällen darstellen. Wahres und falsches Lumen konnten differenziert werden. In einem Fall ließ sich die Ausbildung eines Aortenbulbusaneurysmas nachweisen. Zusammengefaßt lassen sich postoperative Komplikationen der thorakalen Aortenchirurgie mit der Kernspintomographie zuverlässig nachweisen und bildlich in 3 Ebenen darstellen. Nichtinvasibilität, das Fehlen einer ionisierenden Strahlung und das ausbleibende Risiko einer Kontrastmittelapplikation machten die Kernspintomographie zu einer idealen Methode für Folgeuntersuchungen nach Operation an der thorakalen Aorta.
    Notes: Summary Operations of the thoracic aorta for aneurysms, dissections, or congenital malformations may lead to early or late complications. Therefore, postoperative control for documentation of the surgical results, for exclusion of early changes and for comparison with later controls is mandatory. To demonstrate that magnetic resonance imaging (MRI), which we already had used with good results for preoperative studies is also able to detect postoperative abnormalities, we examined 30 patients with thoracic aortic disease (20 male, 10 female, mean age 53 ± 13.7 years) with this diagnostic tool. There were 19 arteriosclerotic aneurysms, 10 dissections, and one aortic tumor. With MRI it was possible in all patients to visualize the results of the surgical treatment postoperatively. Early postoperative complications could be excluded, or demonstrated in one case of a retrograde aortic dissection or a hematopericardium. These pathological findings could also be shown by arterial digital subtraction angiography or echocardiography. Using MRI for follow-up of aortic dissections, the development of an aneurysm of the aortic root in a Marfan-patient could be detected. In all these patients, it was possible to differentiate true and false lumen and to detect the origin of major side branches. The diagnostic advantages of MRI, which we compared with other imaging methods, as echocardiography, computed tomography or angiography are that postoperative complications of thoracic aortic aneurysm surgery can be reliably detected and visualized in 3 different planes. Non-invasiveness, the omission of ionizing radiation and no risk of contrast media application underline that magnetical resonance imaging is an ideal method for follow-up after operation of the thoracic aorta.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 40
    Electronic Resource
    Electronic Resource
    Springer
    European archives of oto-rhino-laryngology and head & neck 246 (1989), S. 265-268 
    ISSN: 1434-4726
    Keywords: Petrous bone ; Magnetic resonance imaging ; Gadolinium ; Cholesteatoma ; Temporal bone neoplasms
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Twenty cases of intrapetrous lesions were studied by a 1.5 T magnetic resonance (MR) unit. In all cases, comparisons were made between MR, CT and clinical findings. Our present material included 9 cholesteatomas, 1 cholesterol cyst, 3 primary epidermoid carcinomas, 2 metastatic neoplasms, 1 glomus jugulare tumor and 4 facial neurinomas. Gadolinium was injected in 7 cases and seemed to be the best method for studying the intrapetrous tumors. MR permitted accurate topographic study and assessment of tumoral extension, as well as a ready demonstration of tumor vascularity. The present findings also showed that MR is not capable of defining small bony detail or calcifications.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 41
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 113-124 
    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 biological system usually operates under nonstable values of relevant parameters, such as pH, temperature, and ionic strength. The question therefore poses whether such fluctations do affect its relevant processes. Experimental studies on the role of random temperature fluctuations on functional encounters of biostructural polymer molecules, and consequent self-assembly of supramolecular structures, have evidenced an additional, noise-induced order of these structures. This type of effect is the result of nonlinearity in physical systems, and the case of a biosystem is especially interesting. As recent experiments have shown, spinodal decomposition resulting from thermodynamic instability may favor the onset of the supramolecular ordering process. If the random fluctuations of temperature are imposed in such conditions of thermodynamic instability, their ordering effect is further enhanced.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 42
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 167-180 
    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: There are significant differences between the conditions for chemical and biochemical reactivity. There-fore, models for treating chemical reactions are mostly not suitable for investigating interactions and transformations of bio(macro)molecules. Common features of numerous processes occurring in vivo and in vitro (such as the role of water, ions, and colloids and the significance of Helmholtz energy surfaces) are outlined. Some characteristics of a model suitable for studying van der Waals interactions between biomacromolecules, based on Brownian dynamics and the Lifshitz theory, are described.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 43
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 181-191 
    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: Quantum chemical studies (INDO-RHF-SCF) have been made for the resting state active sites of three closely related heme proteins, cytochrome c peroxidase (CCP), metmyoglobin (MMB), and catalase (CAT). The relative energies of the germane sextet, quartet, and doublet spin-states of each active site were calculated. Both CCP and MMB have similar heme units, consisting of an Fe(III)-protoporphyrin-IX with an imidazole and water as axial ligands. Our calculations show that the larger doming of the porphyrin, greater out-of-planarity of the iron, and the shorter iron-water distance in MMB leads to a sextet ground state with a low-lying quartet state. By contrast, the order of these two states is reversed in CCP, when a neutral imidazole is used as the endogenous axial ligand. An imidazolate ligand, on the other hand, which is an extreme representation of the H-bonding believed to occur in CCP with a nearby aspartate residue, leads to a sextet ground state with a low-lying quartet state. Assuming at least a partially anionic ligand in the intact protein, it follows that the quartet contribution to the ground state properties will be larger in CCP than in MMB. These predictions are consistent with the observed differences in the temperature-dependent magnetic susceptibility for these two proteins. The present results suggest that the experimentally observed Mössbauer resonance spectra of CCP should be reinterpreted in terms of sextet and quartet state contributions to the electric field gradient. Calculations for catalase, which has a single phenolate ligand, result in a sextet ground state with a low-lying quartet state consistent with available Mössbauer and magnetic susceptibility data. Our calculations of the Im- form of CCP show that it more closely resembles CAT. Thus, the effect of proton transfer in CCP can account at least in part for the similarities between CCP and CAT function. Minor differences in ground spin-state and electronic properties calculated for CCP and MMB, however, cannot explain why MMB does not have significant peroxidase activity. The different functions of MMB and CCP must then be due in part to other known differences in their protein environment such as polar residues around the distal ligand binding pocket of CCP, which are absent in MMB, and could help its transformation to an active oxidizing state.
    Additional Material: 5 Tab.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 44
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 223-239 
    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: Recent studies performed in our group on a classical problem of quantum chemistry, with strong implications for theoretical biochemistry and pharmacology, are here summarized. Ab initio descriptions of noncovalent interactions, and in particular H bonds and acid-base couples, have been reexamined using as novel tools the decomposition of ΔE with the inclusion of CP corrections and a further decomposition of the ΔE components into group contributions. Some results of systematic analyses performed over H-bonded dimers are reported, supplemented by a successful application of this approach to a problem of noticeable economic importance (the identification of catalysts for the industrial synthesis of tensioactives). A new feature, presented here for the first time, is the extension of the CP-corrected decomposition of ΔE to bimolecular interactions in solution.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 45
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 297-303 
    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: Two new numerical methods for solving the Schrödinger equation for an N-well periodic potential are presented. One is a diagonalization method based on Floquet-Bloch formalism, and the other is a renormalized Numerov-Cooley method with periodic boundary conditions. The numerical superiority of these methods over the standard diagonalization technique is demonstrated. The methods are illustrated by applications to internal rotation.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 46
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989) 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 47
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 395-407 
    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 MO-LCAO-SCF calculations using an STO-3G basis set were performed to find the most stable conformations of L-serine phosphate and hydrated L-serine phosphate. The most favorable conformation of L-serine phosphate is found to be one where the bond sequence O—C—C—C is trans and P—O—C—C gauche, and a very short hydrogen bond is formed between an oxygen atom of the phosphate group and a hydrogen atom of the ammonium group.For hydrated L-serine phosphate, a bridge-type hydration in which a water molecule links a phosphate oxygen and an ammonium hydrogen displays particularly low energy. In the four-hydrated L-serine phosphate anion, the most favorable conformation is such a bridged one having a rather extended configuration with regard to the bond sequences O—C—C—C and P—O—C—C.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 48
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 457-457 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 49
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989) 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 50
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 495-512 
    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-body diagrammatic perturbation theory of rotation-vibration spectra is elaborated. The present approach is based on two many-body techniques, namely on the second quantization formalism (a rotating-vibrating molecule is formally treated here as a system of interacting vibrons, obeying the Bose-Einstein statistics) and the many-body diagrammatic theory of a model Hamiltonian, initially suggested in the microscopic theory of nuclei and in the last decade very frequently exploited in the accounting for the correlation effects in many electron systems. In the framework of this theory, the rotation-vibration energies are determined as the eigenvalues of a finite-dimensional model eigenproblem.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 51
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 441-456 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Previous discussions of the bases and projection operators for projective representations are analyzed and alternatives are proposed. Detailed proofs are provided for a result which is often assumed or proved within unacceptable limitations, namely that the form of the projection operators which is standard for vector representations is also valid for unitary projective representations. These proofs provide necessary conditions for this result, and they are constructed in terms of the definition given for the bases of projective representations. The calculation of Clebsch-Gordan coefficients for projective representations by means of the projection operators is discussed. Whereas in the method of Dirl the work is carried out entirely in terms of the matrix representations, and the symmetrization of the bases has to be considered in a second step, all the work of this paper is conducted starting from the symmetrization of the bases of the projective representations, so that those two steps are carried out simultaneously.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 52
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 577-580 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 53
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989) 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 54
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 629-647 
    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: Two approaches in treating the weak representability problem for density operators are studied. In the first approach this problem is reduced to the minimization of a certain distance function. The second approach is based on inductive generation of linear inequalities for diagonal elements of the second-order density operators. Generalization of Kuhn-Yoseloff's results is also discussed.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 55
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989) 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 56
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 761-767 
    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 approximation of hyperpolarizabilities through the use of operator inequalities is sketched. Previously applied methods to ordinary polarizabilities are extended. They lead to expressions involving moments of oscillator strength distributions related through sum rules to ground state properties. Systematic applications of new formulae are suggested.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 57
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 839-850 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A generalization of the Gibbs-Bogoliubov inequality F ≤ F0 + 〈H - H0〉0 for the free energy F is studied which leads to a variation principle for this quantity that may be of importance in certain computational applications to quantum systems. This approach is coupled with a study of the perturbation expansion of the free energy for a canonical ensemble with H = H0 + λV in the general case when H0 and V do not commute. The second- and high-order derivatives of the free energy with respect to the perturbation parameter λ are calculated. From the second-order term is finally obtained a second-order correction to the previous variational minimum for the free energy.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 58
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 5-14 
    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 ab initio calculation has been performed with the addition pathways of HLi and its dimer to acetylene at the RHF/3-21G basis set. It shows that the reaction mechanisms of these two reactions are rather similar. In either of two reaction pathways, there is a meta-stable molecular complex near the isolated reactant state. This kind of addition can be treated approximately as the unimolecular reaction in which the molecular complex rearranges into the product. We have estimated the activation entropies and the statistical A factors of these two reactions by the use of RRKM theory. Frontier molecular orbital analysis of these two transition states reveals their HOMOS to be formed from both HOMO-LUMO and HOMO-HOMO interactions.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 59
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 67-91 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In order to apply the TDHF equations in the matrix form we established previously, we conceive a model for which the static Hartree-Fock equations are rigorously solved; so we study problems only linked to the TDHF method, independent of any further approximation (for example, of LCAO type). This model is made of a spherical box containing electrons subject to a particular potential. We solve, numerically, the TDHF equations at different orders, and we calculate the third order hyperpolarizability tensor. We then compare our results with the ones given by a variation-perturbation method.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 60
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 127-140 
    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 explicit expression for the unitary group Clebsch-Gordan coefficients, which couple two fully antisymmetric single-column states into the two-column Gel'fand-Tsetlin states, is given in terms of isoscalar factors for the canonical subgroup chain U(n) ⊃ U(n - 1) ⊃ … ⊃ U(1). The isoscalar factors are expressed through the step numbers labeling canonical basis states and enable a straightforward construction of Gel'fand-Tsetlin states in the Clifford algebra unitary group approach, without the use of the tables for the symmetric group outer-product reduction coefficients.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 61
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 62
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 379-389 
    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, the Hamiltonian for the scattering of the He + H2 system is given by using the interaction potential V(X, Y, Θ) determined by experiments and the semiclassical method. From this Hamiltonian we find a dynamical algebra h6. The statistical expectation of the energy and the transition probability of H2, Pn→m, are derived; therefore, selection rules have been found easily.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 63
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 427-427 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 64
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Recently we extended our strategy for MRD-CI (multireference double excitation-configuration interaction) calculations based on localized/local orbitals and an “effective” CI Hamiltonian for molecular decompositions of large molecules to breaking a chemical bond in a molecule in a crystal or other solid environment. Our technique involves solving a quantum chemical ab-initio SCF explicitly for a system of a reference molecule surrounded by a number of other molecules in the multipole environment of more distant neighbors. The resulting canonical molecular orbitals are then localized and the localized occupied and virtual orbitals in the region of interest are included explicitly in the MRD-CI with the remainder of the occupied localized orbitals being folded into an “effective” CI Hamiltonian. The MRD-CI calculations are carried out for breaking a bond in the reference molecule. This method is completely general. The space treated explicitly quantum chemically and the surrounding space can have voids, defects, deformations, dislocations, impurities, dopants, edges and surfaces, boundaries, etc. We previously applied this procedure successfully to the H3C—NO2 bond dissociation of nitromethane in a nitromethane crystal with extensive testing of the number of molecules that have to be included explicitly in the SCF and how many molecules have to be represented by more distant multipoles. The results indicated that it took more energy to dissociate the H3C—NO2 bond when the nitromethane molecule was in the crystal than it did to dissociate that bond in the free nitromethane molecule. In this present study we have investigated the effect of voids (both in the nitromethane molecules treated explicitly in the SCF and those in the environment represented by multipoles) on the calculated H3C—NO2 bond dissociation energies.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 65
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 417-425 
    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 magnetooptical properties (B terms) vibronically induced have been calculated for a series of carbonyl compounds in the region of the first absorption band. The rules deduced experimentally for the signs and sizes of the B terms induced by vibrations of different symmetry are generally confirmed by these calculations.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 66
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 429-453 
    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 particularly compact form of the orthogonally spin-adapted coupled-cluster equations involving all singly and doubly excited clusters is derived for the general case of a non-Hartree-Fock closed-shell reference determinant. The diagrammatic approach based on the graphical methods of spin algebras is applied. The relationship of different diagrammatic procedures for spin-adaptation, employing both bare and spin-adapted two-electron interaction vertices, is discussed. A comparison with the results obtained with algebraic spin-adaption approaches is also given.
    Additional Material: 12 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 67
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 553-561 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The electronic properties of a one-dimensional diatomic crystal have been analyzed by using the MO-LCAO method in the tight binding approximation, with mathematical techniques involved in setting up and solving difference equations. The approach gives the exact sets of analytic solutions for both localized and nonlocalized states. The theory of surface states is developed as a characteristic value problem. To illustrate the method the surface states for a semiinfinite crystal which contains a local imperfection at the surface were examined. It appears that this method has advantages over previous methods developed to solve surface problems in crystalline lattices.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 68
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 633-646 
    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: Energy levels of I2 ⃛ X van der Waals (VDW) molecules, where X is a rare gas atom (X = He, Ne) are obtained in an approximate way by using cofocal elliptic coordinates and taking the I2 internuclear axis as a quantization axis. This is the starting point to study vibrational predissociation (VP) of larger I2 ⃛ Xn (n ≥ 2) clusters, where a good energetic description may provide accurate initial conditions from which trajectory calculations can be carried out.
    Additional Material: 5 Tab.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 69
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 669-670 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 70
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 659-667 
    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: Pariser-Parr-Pople Hartree-Fock crystal orbital calculations (both restricted and unrestricted versions) are performed for one-dimensional models of π-electron polymers. The π-electron band structures corresponding to symmetric and nonsymmetric solutions have been calculated. To investigate the influence of the form of the interelectronic interaction, the calculations were performed with the Mataga-Nishimoto (MN) formula and a modified Mataga-Nishimoto (MMN) formula for two-electron integrals. We have found that curves of the points of the minimum total energy per unit cell for the alternating models are very similar, but band structures and energy gaps are quite different when the MN formula was substituted with the MMN formula for two-electron integrals.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 71
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 673-688 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: When viewed as a square two-indexed matrix, the array of atomic orbital-based, two-electron integrals (ij|kl) is a positive semidefinite array. Beebe and Linderberg showed, in 1977, that actual or near linear dependencies often exist within the types of atomic orbital basis sets employed in conventional quantum chemical calculations. In fact, large (i.e., higher quality) bases were shown to be substantially more redundant than smaller or more spatially separated bases. In situations where there exists significant basis near redundancy, the rank (r) of the (ij|kl) ≡ Vl,J matrix of integrals will be significantly smaller than the matrix dimension M. When this occurs, it proves computationally tractable to decompose the M-dimensional matrix V into components L (V = LLT) which contain all of the information needed to form the full V matrix. The Cholesky algorithm allow such a decomposition to be carried out and forms the basis of the work described here. The method is found to be highly successful in reducing the number of integrals and integral derivatives that must actually be calculated. In particular, results on the C2 molecule indicate that the algorithm can be superior to traditional methods of integral derivative generation if the orbital basis is large enough to contain appreciable near redundancy. In contrast, results on benzene with a more spatially delocalized basis show that conventional methods are preferred whenever substantial basis (near) redundancy is not present.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 72
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 773-790 
    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 analysis of the pathways and intermediates for the epoxidation of olefins using a Ru(IV)-oxo model complex is presented. Simple bonding concepts, coupled with INDO/1 semiempirical MO calculations, provide a description of the metal-oxo/olefin interaction that agrees well with experimental facts. Concerted [1 + 2] and [2 + 2] pathways are investigated and found to lead to unfavorable orbital interactions as with organic analogues. Nonconcerted process (those in which one bond is formed before the second), which connect the two concerted pathways, are preferred. A nonconcerted [1 + 2] pathway is preferred over a nonconcerted [2 + 2] pathway on the basis of less steric repulsions between the olefin and the metal ligands. Also, all open structures (those with one C—O bond formed) investigated minimized to bound epoxides. In the most favorable pathway, a nonconcerted [1 + 2] pathway, radical cation character on the terminal carbon increases as the nonconcerted process is induced. Preference for the bound epoxide intermediate over the oxometallocycle is simply explained by partial charge considerations.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 73
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 701-701 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 74
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 709-710 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 75
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 735-743 
    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: Since the overlap integral between two functions in position space is the same as the overlap integral between their counterparts in momentum space, there is an intimate connection between orthonormalization procedures in the two spaces. It is pointed out that in certain cases this situation can be used to simplify the orthogonalization.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 76
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 769-778 
    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: After a brief review of the historical development of the concept “antiparticle,” some recent theoretical results on CP violation are reviewed.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 77
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 813-825 
    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 ground (N) state and the 1B1u(V) excited state of planar ethylene have been studied at the CPF and MR-SDCI levels of theory, using an extended CGTO basis set of the ANO type. The investigation especially addresses the near-degeneracy problem in the ground state and the coupling between the diffuse character of the π* orbital and the amount of correlation included in the wave function of the V state. The MR-SDCI results yield a vertical excitation energy in the range 7.8-8.0 eV, whereas the CPF result is 7.9 eV. The best MR-SDCI result for 〈1π*‖z2‖1π*〉 is 7.8, whereas CPF calculations based on MR-SDCI INOS give the value 6.7. It is clear from the results that these numbers have not converged and that more extended calculations than was possible in the present work would yield an even more compact wave function.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 78
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 869-885 
    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: Self-consistent-field (SCF) wave functions are used to calculate cross sections for the elastic and inelastic scattering of fast electrons and x-rays from CH4 and C2H2 molecules. The effects of basis set choice and free rotation on these cross sections are investigated. The utility of an approximate scheme to correct SCF inelastic cross sections for the effects of electron correlation is examined. The probability density for the interelectronic distance, or radial intracule density, is obtained and discussed.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 79
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 15-18 
    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 validity of the mass-velocity operator in computational quantum chemistry is discussed. The opinion that the mass-velocity operator is incorrect is shown not to be well founded.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 80
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 35-48 
    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 spin-free polynomial representation of antisymmetrized geminal products is presented for several cases. In particular, products of identical geminals, which possess different spin multiplicity, are considered. The cases of singlet geminals, singlet geminals with one or two triplet geminals coupled to the lowest possible spin multiplet, and triplet geminals coupled to an arbitrary multiplet are considered in detail, and explicit polynomial representation is given.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 81
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 61-65 
    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 Riccati equation is shown to be suitable for obtaining implicit approximate analytic expressions for the eigenvalues of quantum-mechanical systems. The Hamiltonian operator H = (1/2)p2 - (Z/r) + λr2 is used as a test example, and the resulting formulae are modified to deal with the Zeeman effect in hydrogen.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 82
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 49-60 
    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 perturbative SCF CI treatment to obtain energy levels of coupled oscillator systems is proposed. The method uses the virtual SCF basis set, and the SCF equations are solved by means of a perturbative treatment that provides the diagonal matrix elements involved in the CI calculation. The off-diagonal matrix elements are calculated using a commutation relationship derived from exact quantum theorems. Numerical results for several systems are obtained and compared with those from others SCF, SCF CI, and variational treatments.
    Additional Material: 8 Tab.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 83
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 179-186 
    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 recently proposed (semiclassical) classical path method for treating reactive scattering is reviewed. This method exploits properties of hyperspherical coordinates which allow a collision coordinate to be defined without reference to the arrangement of the particles. The coordinate space is divided into classical and quantal subspaces such that the description of the “arrangement” is quantal. Selected results are presented for the three-dimensional D + H2 → HD + H reaction.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 84
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 141-155 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We report here a theoretical formulation of the transport of excitation energy in a three-dimensional molecular crystal containing one impurity. The excitation is assumed to be localized in the jth site at time t, and the expression for the probability of finding the excitation at some other site j′ at a later time t′ is derived. The probability is given by the correlation function \documentclass{article}\pagestyle{empty}\begin{document}$ \left\langle {\hat P_j (t)\hat P_j (0)} \right\rangle $\end{document}, where \documentclass{article}\pagestyle{empty}\begin{document}$ \left\langle {\hat P_m } \right\rangle $\end{document} represents the site projection operator, |m〉 〈m|. In our derivation we neglect the interaction among excitons of different bands, account for the presence of the impurity by adding a small perturbation term to the pure crystal Hamiltonian, and calculate the exciton solutions through first order. We consider a general impurity; that is, the trap depth is nonvanishing and may even be complex. The exciton-phonon interaction is taken to be linear in lattice displacement vectors; we assume that the short time behavior of \documentclass{article}\pagestyle{empty}\begin{document}$ \left\langle {\hat X} \right\rangle _{{\rm phonon}} $\end{document} gives the dominant contribution to the physical property X being studied and solve the dynamical problem by using a time-dependent effective potential consisting of fluctuations around the equilibrium average exciton-phonon interaction. Several limiting cases are briefly discussed.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 85
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 169-178 
    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 use of a new time-dependent ket, variationally determined as a linear combination of Slater determinants associated with an electric field variant factor, provides an efficient technique for the calculation of dynamic polarizability tensors. Including electron correlation, the method is applied to the evaluation of the frequency-dependent polarizability of H2O and N2 and can be used even when the photon energy is near the excitation energy. With relatively small basis sets, calculated polarizabilities and resonance frequencies are in good agreement with experimental values for H2O but have to be improved for N2.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 86
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989) 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 87
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 189-190 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 88
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 213-223 
    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: Configuration interaction (CI) calculations are carried out for He atom and H2, LiH, and BH molecules in order to obtain the value of the charge density at the nucleus by the use of the Hiller-Sucher-Feinberg (HSF) identity. The HSF density also can be calculated with the double perturbation theory based on the Møller-Plesset-type theory and also on the Epstein-Nesbet type. It is found that each value of the HSF density for these perturbative corrections is very similar to the corresponding value by the CI with single- and double-electron excitations. Especially for the He atom, the HSF density value by the full-CI wave function coincides with the exact value of the charge density in three significant figures. The electron correlation effects are found to be small but cannot be ignored in the HSF density. It can be shown that the superiority of the HSF density over the usual delta-function-type density is excellently confirmed.
    Additional Material: 5 Tab.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 89
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 265-275 
    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: Hyperfine coupling constants (HFCC) of the 19F and 35Cl atoms and the 19F2- and 35Cl2- radical anions have been calculated by the unrestricted Hartree-Fock (UHF) method using polarization and diffuse functions with contracted double-zeta as well as uncontracted basis sets. The Adip values are fairly insensitive to changes in the basis set and show good accordance with experimental and other theoretical studies. The isotropic HFCCS aN of 19F, 19F2-, and 35Cl2- show strong dependence on d functions and the state of contraction of the s, p set. Spin-projected UHF wave functions lead to better agreement with experiment.
    Additional Material: 5 Tab.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 90
    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 pi interaction in complexes of (S)-methyl N-(2-naphthyl)alaninate with (S)- and (R)-N-(3,5-dinitrobenzoyl)leucine n-propylamide was investigated with Hartree-Fock and second-order Møller-Plesset perturbation theory calculations using the STO-3G basis set. For each complex, the geometry of the model of the pi interaction (i.e., naphthalene and 1,3-dinitrobenzene) was derived directly from the complex geometry which was relaxed by the semiempirical quantum-mechanical AM1 method. At the level of treatment used herein, our results are in agreement with our earlier AM1 interaction energy calculations in which the pi interaction, one of the three primary interactions proposed in models of the aforementioned complexes, is attractive and of equal strength (ca. 0.8 kcal/mol) in both complexes.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 91
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 319-323 
    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 solitonic models of proton transfer in a molecular hydrogen-bonded chain have been examined with respect to the shape of protonic interaction potential. The kink-like excitations with quadratic, quartic, Morse, and Toda interactions are reported and analyzed.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 92
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 455-472 
    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: Electronegativity χ and hardness η for 54 atoms and their positive and negative ions are calculated by means of self-interaction-corrected DFT including correlation terms. The exchange potential energy is treated by local spin density approximation corrected to account for self-interaction effects as suggested by Rae. The highest occupied orbital eigenvalues for ions are identified to the chemical potential μ± for positive and negative charged atoms depending upon the developing charge process. Values of χ±δ and η± for the different ionic species are given for several values of δ. Average values for 〈χ〉 and 〈η〉 in the sense of Mulliken finite formula for neutral atoms are also tabulated and compared with Mulliken values from experimental data. The agreement among them is almost quantitative.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 93
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 537-537 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 94
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 545-552 
    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: Oxygen clusters of the equilateral ring types On and their negative ions On- are studied by the recently developed pictorial-topological quantum chemistry method, VIF (valency interaction formulas), of this author. The species are found to be of high energy relative to separated oxygen atoms, the cause being evident from the VIF pictures. The odd n rings should be at local minima but are not likely to have observable negative ions. The even n rings have distortional instabilities, yet their negative ions are more likely to be observed as transients in beam experiments.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 95
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 587-598 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The possible conformational changes of L-serine phosphate due to the interaction with ammonia are investigated by means of ab initio MO-LCAO-SCF calculations, using a supermolecule approach and an STO-3G basis set. The most favorable conformation of a four-hydrated L-serine phosphate anion is found to be changed by the binding of an ammonium ion. Cointeraction of ammonia and NH4+ suggests another conformational change through the displacement of the bridging water molecule of the polyhydrated L-serine phosphate anion.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 96
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 671-672 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 97
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 267-275 
    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 simple model for calculating the interatomic interaction energies in the electron gas approximation. We use a generalization of the supermolecular electronic density which includes a density overlap term. We present numerical calculations for the He-He interaction as an illustration of the method.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 98
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 315-324 
    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: 9-Amino-1,2,3,4-tetrahydroacridine (THA), a potent cholinesterase inhibitor, was recently used in the treatment of Alzheimer's disease. On attempting to prepare a dihydropyridine ⇆ pyridinium salt-based redox chemical delivery system (CDS) to enhance brain delivery of THA, several of the practical synthetic challenges were examined by using a theoretical MO approach. The structures, reactivities and stability of THA, derivatives of THA and a model compound, 4-aminopyridine, a simple dibasic heterocyclic amine, were studied in the framework of the AM-1 approximation. The study included the possible protonated forms of THA and 4-aminopyridine. The calculated heats of formation showed that ring nitrogen protonated forms are more stable for both THA and 4-aminopyridine. The calculated heats of formation showed that ring nitrogen protonated forms are more stable for both THA and 4-aminopyridine, consistent with experimental results. Electron delocalization is responsible for the remarkable stability of these molecules and for the observed lack of reactivity of the amino group, both in the basic and protonated forms. The site of N-alkylation of the 9-nicotinamide derivative of THA (an intermediate in the synthesis of THA-CDS) is controlled by electronic, thermodynamic, and steric factors.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 99
    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: Structural parameters of a set of five thiocarbonyl molecules in the lowest nπ* states are calculated by using a generalized orbital optimization algorithm (a variant of the orthogonal gradient method) in an INDO MCSCF framework. Transition energies, singlet-triplet splittings, planar inversion barriers, and dipole moments in nπ* states of different spin multiplicities are reported. Predicted structural features agree reasonably well with available experimental or theoretical data. Some interesting trends are noted in the computed inversion barrier heights, singlet-triplet splittings, and dipole moments in nπ* states.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 100
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 703-703 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
Close ⊗
This website uses cookies and the analysis tool Matomo. More information can be found here...