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  • 2020-2023
  • 1985-1989  (554)
  • 1830-1839
  • 1800-1809
  • 1986  (554)
  • Computational Chemistry and Molecular Modeling  (411)
  • pharmacokinetics  (143)
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Years
  • 2020-2023
  • 1985-1989  (554)
  • 1830-1839
  • 1800-1809
Year
Keywords
  • 101
    Electronic Resource
    Electronic Resource
    The intra- and inter-subject variability of Nifedipine pharmacokinetics in young volunteers (1986)
    Springer
    European journal of clinical pharmacology 30 (1986), S. 57-60 
    Details
    ISSN: 1432-1041
    Keywords: nifedipine ; pharmacokinetics ; oral contraceptives ; healthy volunteers
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Medicine
    Notes: Summary Plasma concentrations of Nifedipine were measured following single oral doses of Nifedipine Slow Release (Adalat Retard) on three separate occasions to young, healthy volunteers of both sexes. Intra- and inter-subject variability were assessed by comparing the pharmacokinetic parameters, AUC, Cmax and T50%AUC. Interindividual variability was less than that observed in other studies with the betablockers, metoprolol and propranolol and there was no evidence of differences between the sexes.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00614196
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  • 102
    Electronic Resource
    Electronic Resource
    Pharmacokinetics and pharmacodynamics of the prostacyclin analogue iloprost in man (1986)
    Springer
    European journal of clinical pharmacology 30 (1986), S. 61-68 
    Details
    ISSN: 1432-1041
    Keywords: iloprost ; prostacyclin analogue ; pharmacokinetics ; platelet aggregation ; healthy male volunteers ; adverse effects
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Medicine
    Notes: Summary Plasma levels of the prostacyclin analogue, iloprost, were measured by antibody/GC/MS in healthy male volunteers given 1 and 3 ng/kg per min i.v. for 45 min, and 1 µg/kg p.o. Following i.v. infusion, the steady-state plasma levels of iloprost were strictly dose-dependent (46±8 pg/ml and 135±24 pg/ml). The disposition was biphasic with half-lives of 3–4 min and 0.5 h. After oral administration, absorption of the drug was extremely rapid, the maximum plasma level of 251±32 pg/ml being achieved after 10±6 min. The bioavailability was 16±4%. Platelet aggregation induced by 2 µM ADP was reduced by 53% and 68% at the end of the two different infusions, and by 68% 15 min after p.o. administration. The ex-vivo inhibition of platelet aggregation by iloprost was not affected by preceding drug treatment. The cAMP content of platelets was increased by a factor of 2.5 at the end of the infusions and to a lesser extent 15 min after oral dosing. A slight increase in heart rate occurred during the infusion and within 30 min after oral administration; blood pressure was virtually unaffected. Except for transient side-effects (facial flush and headache) no adverse reactions were observed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00614197
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  • 103
    Electronic Resource
    Electronic Resource
    Pharmacokinetics of methysergide and its metabolite methylergometrine in man (1986)
    Springer
    European journal of clinical pharmacology 30 (1986), S. 75-77 
    Details
    ISSN: 1432-1041
    Keywords: methysergide ; methylergometrine ; first-pass metabolism ; pharmacokinetics
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Medicine
    Notes: Summary Five healthy men were given 1.0 mg methysergide maleate intravenously and 2.7 mg methysergide maleate orally in a cross-over study. The systemic availability of methysergide was only 13%, most probably due to a high degree of first-pass metabolism to methylergometrine. We also found evidence of extrahepatic clearance of methysergide. After oral administration the plasma concentrations of the metabolite were considerably higher than those of the parent drug and the area under the plasma concentration curve (AUC) for methylergometrine was more than ten times greater than for methysergide. Our findings may be relevant to the treatment of migraine if methylergometrine contributes to the effect of methysergide. Methylergometrine had a significantly longer elimination half-life than methysergide (223±43 min vs 62.0±8.3 min and 174±35 min vs 44.8±8.1 min in the oral and intravenous studies respectively).
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00614199
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  • 104
    Electronic Resource
    Electronic Resource
    Effect of cirrhosis and renal failure on the kinetics of clotiazepam (1986)
    Springer
    European journal of clinical pharmacology 30 (1986), S. 89-92 
    Details
    ISSN: 1432-1041
    Keywords: clotiazepam ; liver cirrhosis ; renal insufficiency ; pharmacokinetics
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Medicine
    Notes: Summary The kinetics of a single 5-mg oral dose of the thienodiazepine clotiazepam was evaluated in a series of patients with biopsy-proven cirrhosis, and in patients with renal insufficiency requiring maintenance hemodialysis, compared to healthy matched controls. Clotiazepam volume of distribution (Vz) was significantly smaller in cirrhotic patients than in controls (1.83 vs 2.57 l/kg), and total clearance was likewise reduced (2.15 vs 3.15 ml/min/kg). Elimination half-life was similar between groups (10.0 vs. 10.2h). There were no significant differences between renal failure and control patients in clotiazepam Vz, oral clearance, or elimination half-life. Thus cirrhosis is associated with reduced clearance of clotiazepam, probably due to impairment of its microsomal oxidation. However clotiazepam disposition is not significantly altered in dialysis-dependent renal insufficiency patients.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00614202
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  • 105
    Electronic Resource
    Electronic Resource
    The effects of age and chronic liver disease on the elimination of temazepam (1986)
    Springer
    European journal of clinical pharmacology 30 (1986), S. 93-97 
    Details
    ISSN: 1432-1041
    Keywords: temazepam ; liver disease ; elimination ; pharmacokinetics
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Medicine
    Notes: Summary The pharmacokinetics of the newer 1, 4 benzodiazepine temazepam were evaluated in 16 healthy subjects aged 18–92 years and in 15 cirrhotic patients, to ascertain the effect of ageing and liver disease. The data were analysed both by classic two compartment and by non-compartmental methods. The mean elimination half-life in the control subjects was 15.5 h, considerably longer than previous estimates. No correlation was found between age and pharmacokinetic parameters. The cirrhotic group showed no statistically significant difference in the pharmacokinetic parameters nor in the urinary recovery of the dose from the control group. Temazepam plasma protein binding was assessed in a second group of 9 cirrhotics of similar severity to the main group and in matched controls. When these binding data were applied to the mean clearance data, a modest although not statistically significant, reduction in free drug clearance was observed in the cirrhotic group. This study adds further support to the observation that drugs which undergo ether glucuronidation have normal elimination patterns in patients with liver disease. Temazepam may prove to be a useful hypnotic sedative in patients with liver disease.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00614203
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  • 106
    Electronic Resource
    Electronic Resource
    Cirrhosis of the liver markedly impairs the elimination of mexiletine (1986)
    Springer
    European journal of clinical pharmacology 30 (1986), S. 83-88 
    Details
    ISSN: 1432-1041
    Keywords: mexiletine ; cirrhosis of the liver ; antiarrhythmic agents ; pharmacokinetics ; intravenous administration ; protein binding
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Medicine
    Notes: Summary To study the effects of cirrhosis of the liver on the pharmacokinetics of mexiletine a single i.v. dose of 200 mg was administered to six cirrhotic patients and to six healthy controls. The distribution of mexiletine in both study groups was similar, as indicated by similar values of V1 and Vss, but it tended to occur more slowly in the cirrhotics. The plasma protein binding of mexiletine was unchanged in the patients with cirrhosis. The elimination of mexiletine was markedly retarded in the cirrhotics, as indicated by its lower total clearance (2.31 vs. 8.27 ml/kg/h,) lower total elimination rate constant (0.059 vs 0.353 h−1), and longer elimination half-life (28.7 vs 9.9 h). The antipyrine half-life was 38.3 h in the patients and 14.7 h in the controls. One healthy volunteer had a Morgagni-Stokes-Adams type of syncopal attack 5 min after administration of mexiletine due to disturbance of AV conduction induced by the drug. Thus, on a pharmacokinetic basis the loading dose of mexiletine need not be modified in cirrhotic patients, whereas the maintenance dosage should be reduced to one fourth — one third of the usual dose.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00614201
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  • 107
    Electronic Resource
    Electronic Resource
    Ceftriaxone pharmacokinetics following multiple intramuscular dosing (1986)
    Springer
    European journal of clinical pharmacology 30 (1986), S. 109-112 
    Details
    ISSN: 1432-1041
    Keywords: ceftriaxone ; intramuscular ; pharmacokinetics ; steady-state
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Medicine
    Notes: Summary The steady-state pharmacokinetics and tolerance of ceftriaxone after multiple i.m. doses of 0.5 and 1 g q12 h for 3.5 days were investigated in 12 healthy, adult volunteers. Ceftriaxone was rapidly absorbed after i.m. administration with mean peak times ranging from 1.3 to 1.9 h. Steady-state plasma concentrations were apparent after the third dose of both dosage regimens, with trough plasma concentrations of 24±6 and 39±8 µg/ml (mean±SD) after the 0.5 and 1 g q12 h regimens, respectively. Multiple i.m. administrations of ceftriaxone did not alter its elimination half-life; however, small increases were observed in the plasma clearance and volume of distribution at the 1-g regimen. These increases were attributed to the non-linear binding of ceftriaxone to human plasma proteins, and are therapeutically unimportant. Ceftriaxone was well tolerated and serious or lasting adverse reactions were not encountered in the study.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00614206
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  • 108
    Electronic Resource
    Electronic Resource
    Pharmacokinetics of dezocine, a new analgesic: Effect of dose and route of administration (1986)
    Springer
    European journal of clinical pharmacology 30 (1986), S. 121-123 
    Details
    ISSN: 1432-1041
    Keywords: dezocine ; opioid analgesics ; pharmacokinetics ; healthy volunteers ; bioavailability
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Medicine
    Notes: Summary The pharmacokinetics of intravenous (IV) dezocine, and bioavailability of intramuscular (IM) and subcutaneous (SQ) dezocine, were evaluated in healthy male volunteers. Elimination half-life following 5, 10, and 20 mg IV doses averaged 2.6–2.8 h, and was independent of dose. Clearance decreased slightly, although significantly, with dose. After Deltoid IM injection, dezocine was rapidly absorbed (peak level: 0.6 h after dose), with bioavailability 97%. Thus dezocine has extensive distribution, high clearance and short half-life over a range of IV doses. It is rapidly and completely absorbed following IM or SQ administration.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00614208
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  • 109
    Electronic Resource
    Electronic Resource
    Comparison of single and multiple dose pharmacokinetics of theophylline using stable isotopes (1986)
    Springer
    European journal of clinical pharmacology 30 (1986), S. 113-120 
    Details
    ISSN: 1432-1041
    Keywords: theophylline ; pharmacokinetics ; stable isotopes ; diurnal variation ; single dose administration ; multiple dose administration ; systemic availability
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Medicine
    Notes: Summary Theophylline, enriched with the stable isotopes13C and15N, was administered intravenously in a dose of 10 mg to 8 healthy men following single (200 mg) and multiple (200 mg 8-hourly for 5 days) oral dose administration of aminophylline. Total plasma clearance, volume of distribution, and half-time determined from the intravenous data were similar, demonstrating that the pharmacokinetics of theophylline after chronic dosing can be predicted from the pharmacokinetics of a single dose. With chronic oral dosing, however, the mean trough concentration was 12% higher at 9 a.m. than at 5 p.m., the end of the dose interval (3.94±0.55 vs. 3.50±0.45 µg·ml−1). The AUC following oral dosing was 25% higher in the multiple dose study than in the single dose study. Simulation analysis suggested that these results could be explained by diurnal variation in the clearance or absorption rate or a combination of both. Thus, the systemic availability of theophylline measured during a single dosage interval after chronic oral dosing to steady state would be overestimated in comparison with that measured after a single oral dose.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00614207
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  • 110
    Electronic Resource
    Electronic Resource
    Single dose oxazepam has no effect on acetaminophen clearance or metabolism (1986)
    Springer
    European journal of clinical pharmacology 30 (1986), S. 127-129 
    Details
    ISSN: 1432-1041
    Keywords: oxazepam ; acetaminophen clearance ; metabolite formation ; glucuronidation ; pharmacokinetics
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Medicine
    Notes: Summary The metabolism of acetaminophen and oxazepam in humans is mainly dependent on the microsomal capacity for glucuronide conjugation. The clearance of acetaminophen and the formation of metabolites were evaluated in 7 patients before and during concomitant administration of oxazepam 30 mg. The subjects received a single 500 mg dose of acetaminophen i.v. and concentrations in plasma were measured for 360 minutes and in urine for 24 h in order to estimate the production of metabolites. The single therapeutic dose of oxazepam had no effect on the clearance of acetaminophen or on formation of its metabolites.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00614210
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  • 111
    Electronic Resource
    Electronic Resource
    Treatment of essential hypertension with felodipine in combination with a diuretic (1986)
    Springer
    European journal of clinical pharmacology 30 (1986), S. 133-139 
    Details
    ISSN: 1432-1041
    Keywords: felodipine ; hydrochlorothiazide ; essential hypertension ; calcium antagonist ; pharmacokinetics ; plasma noradrenaline ; adverse effects
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Medicine
    Notes: Summary In a double-blind cross-over study, the effect on blood pressure (BP), heart rate (HR) and plasma noradrenaline concentration (pNA) of placebo or felodipine given in addition to hydrochlorothiazide was studied in 12 male patients with essential hypertension, not satisfactorily controlled with the diuretic alone. The first dose of felodipine decreased BP and increased HR for about 6 h. After 4 weeks of treatment with felodipine, BP was reduced for 24 h, whereas HR was only transiently increased. The elimination half-life of felodipine was about 23 h. The plasma noradrenaline concentration increased after felodipine and serum uric acid decreased. Side-effects were few and usually mild.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00614290
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  • 112
    Electronic Resource
    Electronic Resource
    Pharmacokinetics and pharmacodynamics in man of the dopamine antagonist ergot derivative, bromerguride (1986)
    Springer
    European journal of clinical pharmacology 31 (1986), S. 165-168 
    Details
    ISSN: 1432-1041
    Keywords: bromerguride ; dopamine antagonist ; pharmacokinetics ; pharmacodynamics ; prolactin level ; side-effects ; healthy volunteers
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Medicine
    Notes: Summary The plasma levels and urinary excretion of the dopamine antagonist, bromerguride, were measured by radioimmunoassay in healthy male volunteers given 50 µg i.v. and oral doses of 1 and 2 mg. Plasma prolactin was also measured by radioimmunoassay. Following i.v. injection, the concentration of bromerguride declined biphasically, with half-lives of 7 min and 1.2h. The total clearance was 32 ml·min−1·kg−1 and the apparent volume of distribution was 3.6 l/kg. The bioavailability of oral bromerguride was 29% after 1 mg and 25% after 2 mg. The drug was almost totally metabolized and less than 0.05% of the dose was excreted in urine in 24 h after oral administration. Plasma prolactin levels were increased in a dose-dependent manner for about 8 h. Side-effects were minimal, mainly being tiredness and headache in some of the volunteers.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00606653
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  • 113
    Electronic Resource
    Electronic Resource
    Pharmacokinetics of tenoxicam in patients with impaired renal function (1986)
    Springer
    European journal of clinical pharmacology 29 (1986), S. 697-701 
    Details
    ISSN: 1432-1041
    Keywords: tenoxicam ; renal insufficiency ; non-steroidal antiinflammatory agents ; protein binding ; metabolism ; pharmacokinetics
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Medicine
    Notes: Summary The pharmacokinetics of tenoxicam after a single oral dose of 20 mg has been studied in 12 patients with various degrees of decreased renal function. Unchanged tenoxicam and its 5′OH-metabolite in plasma and urine were determined by HPLC. The mean areas under the plasma concentration-time curve (138±53 µg/ml·h) and terminal half-lives in patients with impaired renal function did not differ from values previously reported in normal volunteers, nor did the peak concentration of tenoxicam. The half-life of 5′OH-tenoxicam and unchanged tenoxicam where the same. The urinary excretion of 5′OH-tenoxicam fell with decreasing renal function. Thus no dosage adjustment should be necessary and the usual daily dose of tenoxicam may be administered once daily also to patients with renal failure.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00615961
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  • 114
    Electronic Resource
    Electronic Resource
    The pharmacokinetics after intravenous and oral administration in man of theα 2-adrenoreceptor antagonist idazoxan (RX781094) (1986)
    Springer
    European journal of clinical pharmacology 29 (1986), S. 743-745 
    Details
    ISSN: 1432-1041
    Keywords: idazoxan ; pharmacokinetics ; alpha 2-adrenoceptor antagonist ; healthy volunteers
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Medicine
    Notes: Summary A high performance liquid chromatographic method was developed for the quantitative determination of idazoxan in plasma. The assay was used to study the disposition of the drug after intravenous infusion and oral administration to five normal subjects. After i.v. administration the kinetics could be described by a two compartment model with a mean elimination half life of 4.20 h. The mean calculated volume of distribution during the elimination phase was 3.20 l/kg−1 and the mean plasma clearance was 824 ml min−1. After oral administration a lag period before onset of absorption was observed in all five volunteers, the plasma levels declining monoexponentially from the peak concentration with a mean elimination half life of 5.58 h. The absolute availability varied between 26% and 41% with a mean value of 34%. Invitro measurements produced a blood/plasma ratio of 1.3 for idazoxan.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00615972
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  • 115
    Electronic Resource
    Electronic Resource
    Pharmacokinetics of temazepam in geriatric patients (1986)
    Springer
    European journal of clinical pharmacology 30 (1986), S. 745-747 
    Details
    ISSN: 1432-1041
    Keywords: temazepam ; pharmacokinetics ; geriatric patients ; benzodiazepines
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Medicine
    Notes: Summary A single dose of temazepam 10 mg, as a solution in soft gelatin capsules, was given to 10 fasting geriatric in-patients (mean age 83 years) in a stable clinical condition. The mean peak plasma concentration was 306 ng/ml, with a median time of 0.75 h to peak concentration. Temazepam was eliminated from plasma in a biexponential manner, with a distribution phase (mean t1/2α=0.7 h) predominating for 3 h. The drug had a mean elimination half-life of 8.7 h. In a chronic study, in which temazepam 10 mg p.o. was given nightly to 13 patients, the plasma concentrations on Days 3, 5, 8, 12 and 15 were not significantly different from each other, showing rapid attainment of steady state levels and the lack of drug accumulation.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00608229
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  • 116
    Electronic Resource
    Electronic Resource
    5-Aminosalicylic acid in patients with an ileo-rectal anastomosis (1986)
    Springer
    European journal of clinical pharmacology 31 (1986), S. 23-26 
    Details
    ISSN: 1432-1041
    Keywords: sulphasalazine ; Pentasa ; slow release preparation ; 5-aminosalicylic acid ; ileo-rectal anastomosis ; ulcerative colitis ; pharmacokinetics
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Medicine
    Notes: Summary The pharmacokinetics of 5-aminosalicylic acid (5-ASA) from sulphasalazine (SASP) and the slow-release 5-ASA preparation Pentasa was investigated in a cross-over study in 9 otherwise healthy patients with an ileo-rectal anastomosis. The 24-hour recoveries of the drugs were 90.5% and 84.7%, respectively. The median release of 5-ASA from SASP was 50% and from Pentasa 75%. Equal amounts of 5-ASA (18.0% vs 17.9%) were found in the faeces, and a significantly larger amount (4.4% vs 28.9%) of the metaboliteN-acetyl-5-aminosalicylic acid (ac-5-ASA) was found in faeces following Pentasa. A larger amount of 5-ASA was absorbed and subsequently excreted in the urine, mainly as the metabolite (2.5% vs 20.5%) from Pentasa. This confirms previous results in ileostomized patients treated with Pentasa. The present findings also demonstrate that bacterial azo-reduction of SASP in patients with ileorectal anastomosis may be an adequate way to deliver 5-ASA in this type of patient. Both treatments may be used in these patients during a flare up of ulcerative colitis, but randomized studies are needed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00870980
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  • 117
    Electronic Resource
    Electronic Resource
    Pharmacokinetics and metabolism of quinidine in extensive and poor metabolisers of sparteine (1986)
    Springer
    European journal of clinical pharmacology 31 (1986), S. 69-72 
    Details
    ISSN: 1432-1041
    Keywords: quinidine ; sparteine ; pharmacokinetics ; drug oxidation ; polymorphism
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Medicine
    Notes: Summary The pharmacokinetics and metabolism of quinidine were investigated in extensive and poor metabolisers of sparteine. No differences in plasma clearance, terminal half life, volume of distribution or cumulative urinary excretion of quinidine, 3-hydroxyquinidine and quinidine-N-oxide were observed between phenotypes. Thus, it is unlikely that quinidine metabolism is controlled by the sparteine/debrisoquine gene locus.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00870989
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  • 118
    Electronic Resource
    Electronic Resource
    Pharmacokinetics of intravenous and intraperitoneal ceftriaxone in chronic ambulatory peritoneal dialysis (1986)
    Springer
    European journal of clinical pharmacology 31 (1986), S. 479-483 
    Details
    ISSN: 1432-1041
    Keywords: ceftriaxone ; dialysis ; continous ambulatory peritoneal dialysis ; pharmacokinetics ; intraperitoneal administration ; intravenous administration
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Medicine
    Notes: Summary The kinetics of ceftriaxone was investigated in 8 patients without infection, who were receiving continuous ambulatory peritoneal dialysis (CAPD). Ceftriaxone 1 g was injected i.v. and 1 g was given intraperitoneally in the CAPD fluid during a 4-h dwell time. Ceftriaxone was assayed by HPLC. After intravenous administration, the kinetic parameters of ceftriaxone were: plasma t1/2, 12.3 h, total plasma clearance, 14.0 ml/min, volume of distribution at steady state 0.18 l/kg, and peritoneal clearance 0.59 ml/min. Over 72 hours only 5.5% of the dose was eliminated by the peritoneal route. After intraperitoneal administration, ceftriaxone rapidly appeared in serum; the absorption t1/2 was 1.1 h and the mean peak concentration was 38.8 µg/ml. The absorption of ceftriaxone from the peritoneal space was 39%. A single 1.0 g IP dose led to serum and dialysate concentrations of ceftriaxone above the minimum inhibitory concentration for susceptible pathogens for 24 hours.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00613528
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  • 119
    Electronic Resource
    Electronic Resource
    Diuretic activity, safety and pharmacokinetics of torasemide during chronic treatment in normal subjects (1986)
    Springer
    European journal of clinical pharmacology 31 (1986), S. 1-7 
    Details
    ISSN: 1432-1041
    Keywords: torasemide ; diuretic activity ; pharmacokinetics ; healthy subjects ; side-effects
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Medicine
    Notes: Summary Torasemide 40 mg/day p.o. was administered for 21 days to 8 healthy volunteers to investigate its pharmacodynamics, pharmacokinetics and safety on chronic administration. It induced a highly significant initial increase in 24-h urinary volume and 24-h excretion of sodium and chloride, but its affect diminished after the first days. On Days 0, 1, 10 and 21 the experiement was divided in 3 clearance phases, extending from 0 to 2 h, 2 to 6 h and 6 to 24 h after dosing. The fractional excretion of sodium, chloride, potassium, calcium, magnesium and inorganic phosphates peaked during the first 2 h and returned almost to the control value during the following two clearance phases. The phase-dependent changes were significant for all electrolytes, except for potassium and inorganic phosphate. Plasma electrolyte levels remained constant throughout the study, except for a small decrease in chloride and potassium and for an increase in calcium and magnesium. Fasting blood glucose and glucose tolerance test were unaffected. A small but significant decrease in LDL-cholesterol was observed on Day 10. Other plasma lipid components showed minor changes. Plasma uric acid levels were moderately increased. There was no significant change of the creatinine clearance. Body weight fell significantly (by about 2 kg) during the study. Tonal audiometry was normal before and after the study. There was no significant difference between the plasma levels of torasemide on Days 1, 10 and 21, nor between its elimination half-life on Days 1 and 21. Side-effects consisted mainly of fatigue and low-back pain on days of intense diuresis. There were no toxic symptoms. ECG recordings and blood pressure remained within normal limits.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00541460
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  • 120
    Electronic Resource
    Electronic Resource
    Comparative analysis of the pharmacokinetics of unsubstituted N1-derivatives of 1,4-benzodiazepine (1986)
    Springer
    Bulletin of experimental biology and medicine 101 (1986), S. 206-209 
    Details
    ISSN: 1573-8221
    Keywords: 1,4-benzodiazepines ; pharmacokinetics ; plasma/brain concentration
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00836121
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  • 121
    Electronic Resource
    Electronic Resource
    Pharmacokinetics of a water-soluble antioxidant of 3-hydroxypyridine type (1986)
    Springer
    Bulletin of experimental biology and medicine 101 (1986), S. 333-335 
    Details
    ISSN: 1573-8221
    Keywords: antioxidant ; 3-hydroxypyridines ; pharmacokinetics
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00835938
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  • 122
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    Radioimmune and radioreceptor study of the pharmacokinetics of the enkephalin analog dalargin in man (1986)
    Springer
    Bulletin of experimental biology and medicine 101 (1986), S. 783-785 
    Details
    ISSN: 1573-8221
    Keywords: dalargin ; pharmacokinetics ; enkephalins
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00839605
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  • 123
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    A dispersion model of hepatic elimination: 2. Steady-state considerations-influence of hepatic blood flow, binding within blood, and hepatocellular enzyme activity (1986)
    Springer
    Journal of pharmacokinetics and pharmacodynamics 14 (1986), S. 261-288 
    Details
    ISSN: 1573-8744
    Keywords: hepatic elimination ; hepatic clearance ; availability ; intrinsic clearance ; pharmacokinetics ; dispersion model ; well-stirred model ; tube model ; distributed model ; blood flow ; binding within blood ; hepatocellular enzyme activity
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The dispersion model of hepatic elimination is based on the distribution of residence times of blood elements within the liver. The model has two asymptotic solutions corresponding to the “wellstirred” model (complete mixing of blood elements) and the “parallel-tube” model (no variation in residence times of blood elements). The steady-state form of the dispersion model relevant to pharmacokinetic analysis is developed and explored with respect to changes in blood flow, in binding within blood, and in hepatocellular enzyme activity. Literature data are used to evaluate discrepancies among the predictions of the dispersion, well-stirred, and tube models. It is concluded that the dispersion model is consistent-with the data. The limitations of steady-state perfusion experiments to estimate the residence time distribution of blood elements within the liver are considered.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01106707
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  • 124
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    In vivo interaction of the enantiomers of disopyramide in human subjects (1986)
    Springer
    Journal of pharmacokinetics and pharmacodynamics 14 (1986), S. 335-356 
    Details
    ISSN: 1573-8744
    Keywords: disopyramide ; pharmacokinetics ; stereoisomers ; antiarrhythmic agents
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Disopyramide, an antiarrhythmic agent, is marketed as a racemic mixture of two enantiomers. The racemic drug has unusual pharmacokinetic properties because of its concentration-dependent binding to plasma proteins in the therapeutic plasma concentration range. This study examined, in healthy subjects, the individual pharmacokinetic properties of both total and unbound d-and ldisopyramide in plasma after intravenous administration of each enantiomer separately (1.5mg/kg).Also investigated is the pharmacokinetics of total d-and l-disopyramide in plasma after intravenous administration of a pseudoracemate. Both d-and l-disopyramide are found to exhibit concentration-dependent binding to plasma proteins, with d-disopyramide being more avidly bound at lower concentrations. The stereoselective, concentration-dependent binding to plasma proteins resulted in distinct pharmacokinetic properties when the enantiomers were given together as the pseudoracemate. d-Disopyramide had a lower plasma clearance and renal clearance, a longer half-life, and a smaller apparent volume of distribution than l-disopyramide. However, when the enantiomers were administered separately, there were no differences in the clearance, renal clearance, and volume of distribution between enantiomers calculated from either total or unbound drug concentrations. The results reveal an important pharmacokinetic interaction between the enantiomers of disopyramide when given as a racemic mixture, which may be dose-dependent and is not apparent upon administration of the enantiomers separately.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01059195
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  • 125
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    The impact of neglecting nonlinear plasma-protein binding on disopyramide bioavailability studies (1986)
    Springer
    Journal of pharmacokinetics and pharmacodynamics 14 (1986), S. 365-379 
    Details
    ISSN: 1573-8744
    Keywords: disopyramide ; bioavailability ; protein binding ; nonlinear ; sustained release ; pharmacokinetics ; ultrafiltration ; immunoassay
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Disopyramide has nonlinear protein binding and thus the relationship between the extent of its bioavailability and AUC,the area under the plasma concentration-time curve, is (1) nonlinear and (2) absorption rate-dependent. The unbound species follows linear pharmacokinetics. A solution of disopyramide, the innovator's product, and two generic formulations were found to be statistically indistinguishable in their bioavailability of disopyramide, whether comparison was based upon AUCor area under the plasma unbound concentration-time curve (AUCu).The AUCand AUCugave similar results because of truly similar bioavailability, coupled with sufficiently similar release rates, among the four preparations chosen for study. The concentration dependence of disopyramide protein binding and the time course of unbound plasma concentrations were fit by models which then allowed prediction of AUCunder various biopharmaceutical scenarios. Nonlinear binding of disopyramide to plasma proteins renders AUCan insensitive parameter for the discrimination of products with different extents of bioavailability; immediate release products allowing bioavailabilities of 75 or 125% relative to the solution can generate AUCs86 and 112%, respectively, of that from the solution. Nonlinear binding, furthermore, leads to a tendency for AUC tooverestimate the bioavailability of slower release products in single-dose studies; if AUCwere the index of bioavailability, products permitting the same bioavailability as the solution but releasing over 12 hr could appear to allow 114% relative bioavailability. Moreover, in some situations the bias arising from the insensitivity of AUCto product differences can be reinforced by the dependence of AUCon release rate; an apparent relative bioavailability of 80% can be achieved by a 12-hr release product allowing a true relative bioavailability of a mere 58%. While multiple-dose studies appear largely to avoid the tendency to overestimate low bioavailability in slow-release products, in these studies AUCappears to be even more insensitive in resolving discrepancies between products. Assay technology now available makes AUCua feasible and more reliable index of bioavailability than AUCwhen plasma protein binding of drugs is nonlinear.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01059197
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  • 126
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    On the pharmacokinetics of 16-acetyl-gitoxin and its bioavailability from pengitoxin-containing tablet formulations (1986)
    Springer
    Journal of pharmacokinetics and pharmacodynamics 14 (1986), S. 357-364 
    Details
    ISSN: 1573-8744
    Keywords: 16-acetyi-gitoxin ; pengitoxin ; pharmacokinetics ; bioavailability
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract In six volunteers the pharmacokinetics of 16-acetyI-gitoxin (16AG, 0.5mg) administered intravenously (A1) and as an oral solution (A2) and of pengitoxin (PAG, 0.6 mg) administered intravenously (A3) was evaluated. In six volunteers the bioavailability of 16AG from two PAG tablet formulations (1.2 mg) (B2, B3) was measured by comparison with the absorption after administration of a pengitoxin solution (1.2mg) (B1). In both studies the test was performed using a crossover design. After a single i.v. injection of equimolar doses, 16AG and PAG showed similar mean kinetic parameters: t 1/2 =51.6hr (16AG) and 60.8 hr (PAG), CL=11.7ml min−1 (16AG) and 12.7ml min−1 (PAG), CLR=4.1 ml min−1 (16AG) and 4.2ml min−1 (PAG). The 16AG was absorbed from solution with a mean half-life of 0.2hr to an extent of 98.6%. The mean urinary excretion /Ae(0, 4)/ of 16AG amounted to 24.6% (A1), 20.8% (A2) and 28.1% (A3). On the basis of AUCvalues, the mean bioavailability of PAG from either tablet formulation amounted to 79.6% (B2) and 89.6% (B3). The pharmacokinetic parameters of 16AG (PAG) are closer to those of digitoxin than those of digoxin. In general, 16AG is characterized as a digitoxin with a digoxin-like elimination half-life.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01059196
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  • 127
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    Pharmacokinetics of isosorbide dinitrate and its mononitrate metabolites after intravenous infusion (1986)
    Springer
    Journal of pharmacokinetics and pharmacodynamics 14 (1986), S. 1-17 
    Details
    ISSN: 1573-8744
    Keywords: isosorbide dinitratekw]isosorbide 2-mononitrate ; isosorbide 5-mononitrate ; metabolism ; pharmacokinetics ; modeling ; simultaneous estimation
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Plasma concentrations of isosorbide dinitrate (ISDN) and its two active metabolites 2-isosorbide mononitrate (2-ISMN) and 5-isosorbide mononitrate (5-ISMN) have been measured during and for 6 hr after intravenous infusion at a rate of 2.5mg/hr during 1.75 hr in six cardiac patients, by a capillary gas chromatographic method. Data were analyzed by simultaneous modeling of the observed kinetics of the three compounds. Two or three phases were detected on the postinfusion ISDN concentration-time curves. ISDN concentrations declined with a mean terminal half-life of 2.81 hr±0.7 SD. The mean systemic clearance of ISDN (2.9 L/min ±0.7 SD) and its mean total volume of distribution (259 L +- 48 SD) were relatively high. Plasma 5-ISMN concentrations were 5- to 6-fold greater than those of 2-ISMN during the whole observation period. Maximum levels of 2-ISMN (6.7 ng/ml ± 0.9 SD) and of 5-ISMN (27 ng/ml ± 6 SD) occurred within a few minutes after the end of infusion. The mean half-lives of 2-ISMN (1.59 hr± 0.19 SD) and of 5-ISMN (3.78 hr± 0.79 SD) estimated by the model were smaller than those calculated by a model-independent method (2.95 hr± 0.41 SD and 5.98 hr± 2.22, respectively), but were in good agreement with those reported in the literature following separate administration of both metabolites to man. This study shows how such modeling can distinguish between metabolite formation and elimination processes and allow the determination of metabolite half-lives after administration of the precursor drug.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01059280
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  • 128
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    Physiological pharmacokinetic modeling ofcis-dichlorodiammineplatinum(II) (DDP) in several species (1986)
    Springer
    Journal of pharmacokinetics and pharmacodynamics 14 (1986), S. 131-155 
    Details
    ISSN: 1573-8744
    Keywords: pharmacokinetics ; physiological model ; cisplatin ; DDP ; cis-dichlorodiammineplatinum(II)
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract A physiological pharmacokinetic analysis ofcis-dichlorodiammineplatinum(II) (DDP) is presented for the rabbit, dog, and human. The results are compared to a previous analysis for the rat. DDP binds irreversibly to low-molecular weight nucleophiles and macromolecules to form mobile and fixed metabolites at rates which are tissue-specific. The rate constant for the formation of fixed metabolite in plasma, determined by in vitro incubation, ranges from 0.004 to 0.008 min−1.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01065258
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  • 129
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    Receptor-mediated model relating anticonvulsant effect to brain levels of camazepam in the presence of its active metabolites (1986)
    Springer
    Journal of pharmacokinetics and pharmacodynamics 14 (1986), S. 309-321 
    Details
    ISSN: 1573-8744
    Keywords: camazepam ; temazepam ; oxazepam ; pharmacokinetics ; anticonvulsant effect ; radioreceptor assay ; rat ; mouse
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract In a displacement test using3H-diazepam as a radioligand, the in vitro affinities of metabolites of camazepam (CZ) for the benzodiazepine receptors were 1–50 times more potent than that of CZ. In contrast, only three metabolites (temazepam, oxazepam, and hydroxy CZ), as well as CZ itself, exhibited an in vivo affinity parallel to their ability to protect against pentylenetetrazole-induced clonic convulsion in rats. In addition, CZ and these active metabolites displaced the radioligand from their receptor sites in a concentration-dependent saturable manner, indicating the competitive bimolecular interaction of these molecules with their receptors. The percent anticonvulsant effect was a nonlinear, single-valued function of the in vivo percent displacement of specific3H-diazepam binding, independent of these displacers after i.v. dosing; this relationship could be approximated by the Hill equation. On the basis of these findings, a receptor-mediated model, including the Langmuir equation to describe the receptor binding-brain concentration relationship and the Hill equation to accommodate the anticonvulsant effect-receptor binding relationship, was constructed. This model was found to adequately relate the time course values of anticonvulsant effect and of brain levels of CZ and its active metabolites after oral administration. These results demonstrate that CZ and its active metabolites exert anticonvulsant effect by competitive binding to the benzodiazepine receptors.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01106709
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    Effect of caffeine on ceftriaxone disposition and plasma protein binding in the rat (1986)
    Springer
    Journal of pharmacokinetics and pharmacodynamics 14 (1986), S. 397-408 
    Details
    ISSN: 1573-8744
    Keywords: caffeine ; ceftriaxone ; plasma ; tissue ; pharmacokinetics ; compartment model ; protein binding
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Previous studies have shown that caffeine can affect drug kinetics by altering drug binding to plasma protein, drug absorption, or drug distribution. In this study, the effect of caffeine on the in vivoprotein binding and the disposition of ceftriaxone (a highly protein-bound cephalosporin) were investigated in the rat. Ceftriaxone 100mg/kg and caffeine 20mg/kg were i.v. injected via the tail vein and ceftriaxone in plasma, plasma filtrate, urine, feces, and tissues (brain, heart, kidney, liver, gut, lung, and muscle) was assayed by HPLC with UV detection. The fraction of free ceftriaxone in plasma ranged from 5.6 to 32.8% of total ceftriaxone (3–347 μg/ml) without caffeine and showed no alteration by caffeine. The total amount of ceftriaxone excreted in urine and feces was increased significantly (p〈0.05)from 13.1±1.8mg (mean±SD, 54.6% of total) to 15.3 ±1.1 mg (63.8% of total) by caffeine coadministration. The terminal half-life of ceftriaxone in plasma was shortened from 59 to 47 min, and the area under the plasma drug concentration-time curve (AUC)was reduced from 612 to 516 μg hr/ml Although the peak drug concentrations and the times of peak concentration of ceftriaxone in tissues were not altered by caffeine administration, the elimination of ceftriaxone was increased, as indicated by generally shorter half-lives (decreases ranged from 17.5% in liver to 34.2% in brain) and lower AUCvalues (from 9.0% in heart to 54.5% in brain). These results suggest that caffeine does not alter the protein binding of ceftriaxone, but enhances the elimination of ceftriaxone in the rat.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01059199
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    Drug pharmacokinetics and the carbon dioxide breath test (1986)
    Springer
    Journal of pharmacokinetics and pharmacodynamics 14 (1986), S. 29-49 
    Details
    ISSN: 1573-8744
    Keywords: carbon dioxide ; breath test ; pharmacokinetics ; metabolite ; extraction ratio ; aminopyrine ; caffeine
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The interrelationship of the pharmacokinetics of a drug and the expiration of carbon dioxide formed as a metabolite have been studied. The pharmacokinetic characteristics of the drug that affect the usefulness of the carbon dioxide excretion as a measure of liver function were examined by means of computer simulations. The parent drug extraction ratio, fraction demethylated, volume of distribution, and absorption rate of an oral dosage form all contribute to the carbon dioxide breath test result. A drug that would be a useful substrate when the carbon dioxide breath test is used as a probe for changes in liver function should be at least 50% metabolized by demethylation, have a hepatic extraction ratio of 0.2–0.5, and be administered in a form that is rapidly absorbed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01059282
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  • 132
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    Effects of the rate and composition of fluid replacement on the pharmacokinetics and pharmacodynamics of intravenous furosemide (1986)
    Springer
    Journal of pharmacokinetics and pharmacodynamics 14 (1986), S. 495-509 
    Details
    ISSN: 1573-8744
    Keywords: furosemide ; pharmacokinetics ; pharmacodynamics ; fluid replacement
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Effects of differences in the rate and composition of intravenous fluid replacement for urine loss on the pharmacokinetics and pharmacodynamics of furosemide were evaluated using the dog as a model animal. Each of six dogs received 8-hr constant intravenous infusion of 20 mg (15 mg used in one dog) of furosemide with 0% replacement (treatment I), 50% replacement (treatment II), and 100% replacement (treatment III) with lactated Ringer's solution, as well as with 100% replacement with 5% dextrose in water (treatment IV). Most pharmacokinetic parameters, such as plasma clearance, steady-state volume of distribution, mean residence time, and terminal half-life, were essentially the same in all four treatments. Renal clearances and urinary excretion rates of the drug in treatments II–IVwere essentially the same, but about 20% higher than those in treatment I.In spite of the similarities in kinetic properties, diuretic and/or natriuretic effects from furosemide were markedly different among the four treatments. For example, mean 10-hr urine outputs were 646, 1046, 3156, and 1976 ml and mean 10-hr sodium excretions were 87.0, 142, 383, and 97.2 mmole for treatments I–IV,respectively. Except for treatment III,diuresis and/or natriuresis were found to be time-dependent, generally decreasing with time until reaching a low plateau during later hours of infusion. The present findings also showed that (1)no fluid replacement and 100% replacement with 5% dextrose solution both produced the same degree of severe acute tolerance in natriuresis, indicating the insignificance of water compensation in tolerance development; (2)in treatment II,where neutral sodium balance was achieved, the development of acute tolerance in diuresis and natriuresis can mainly be attributed to negative water balance under this special condition; (3)at steady state the hourly diuresis and natriuresis could differ up to about ten times between treatments. Some implications for the kinetic/dynamic relationship or modeling, in the clinical use, and in the bioequivalence evaluation of dosage forms are discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01059657
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    Amiodarone pharmacokinetics. I. Acute dose-dependent disposition studies in rats (1986)
    Springer
    Journal of pharmacokinetics and pharmacodynamics 14 (1986), S. 601-613 
    Details
    ISSN: 1573-8744
    Keywords: amiodarone ; pharmacokinetics ; dose-dependent ; rats
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Single intravenous bolus doses of amiodarone hydrochloride of 30, 60, 90 and 120 mg/kg were administered to male Sprague-Dawley rats to determine the effects of dose on amiodarone pharmacokinetics. Serial blood samples and total urine were collected over 48 hr and assayed for amiodarone and desethylamiodarone by HPLC. The blood amiodarone concentration-time curves for the four doses were best described by a triexponential equation with terminal half-lives (t 1/2γ ) ranging from 17 to 20 hr. Over the dose range studied, no changes in γ, t 1/2γ , or central compartment volume (Vc=1.2–1.4 L/kg) were observed. On the other hand, reductions in amiodarone clearance (CL and steady-state volume of distribution (V ss of 44% (17.7 to 10.0 ml/min per kg) and 50% (16.4 to 8.2 L/kg), respectively, were noted as the dose of amiodarone increased. The conversion of amiodarone to desethylamiodarone (fm was dose-independent and amounted to approximately 10% of each amiodarone dose. No amiodarone or desethylamiodarone was detected in the urine of any of the treated animals. The blood-to-plasma concentration ratio of amiodarone was concentration-independent and therefore did not account for the dose-dependent changes in Vss and CL observed. The data suggested that the dose-dependent changes noted were due to an alteration in the volume (s) of the peripheral tissue compartment(s).
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01067966
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    Analysis of pethidine disposition in the pregnant rat by means of a physiological flow model (1986)
    Springer
    Journal of pharmacokinetics and pharmacodynamics 14 (1986), S. 381-395 
    Details
    ISSN: 1573-8744
    Keywords: pethidine ; rat ; physiological flow model ; pharmacokinetics ; pregnancy ; scale up ; opiates, GC-MS analytical method ; simulations
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The disposition of pethidine (meperidine) in the pregnant rat is described by means of a physiological flow model. The model includes arterial and venous blood, brain, fat, fetal, hepatic, intestinal, muscular, pulmonar, and renal tissues. The concentration-time profiles of pethidine calculated by the model are consistent with experimental data, except for the brain and renal tissues, where the model predicts initially higher concentrations. Simulations are carried out to further explore the contribution from different organs on the kinetics in blood and tissues. The tissue-to-blood partition coefficients vary over a range from 5 to 316, where fat has the lowest and liver the highest after a correction is made due to hepatic extraction. Rapid uptake occurs into highly perfused organs such as brain, kidneys, liver, and lungs, followed by fetus, intestines, muscle, and fat. Data indicate no marked membrane resistance to pethidine of the investigated organs, except for fetal tissues, but rather a perfusion-limited uptake. Simulations suggest that muscles and adipose tissue play an important role in the rat, becoming the major reservoir of drug during the intermediate and terminal elimination phase, respectively. Volume of distribution and the biological half-life agree with reported findings. Pethidine is subject to a high systemic blood clearance, which exceeds the total hepatic blood flow in the rat. No degradation of pethidine is found in blood, and therefore a pulmonary expression for pethidine clearance is added as a potential source of pethidine elimination. The elimination of pethidine after a single i.v. bolus dose is found to be dependent on simulated changes in cardiac output and hepatic blood flow. A simulation is performed with the scaled model to mimic the human concentration-time profiles in maternal blood and brain tissues and fetal tissue during repetitive doses of pethidine.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01059198
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    Saturable Processes Affecting Renal Clearance of Cefixime in Dogs (1986)
    Springer
    Pharmaceutical research 3 (1986), S. 150-155 
    Details
    ISSN: 1573-904X
    Keywords: renal clearance ; cephalosporin ; cefixime ; tubular reabsorption ; saturable protein binding ; pharmacokinetics
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The pharmacokinetics of cefixime, a new orally active cephalosporin, was studied after an intravenous dose of 50 mg/kg to four beagle dogs. Cefixime was shown to exhibit concentration dependent serum protein binding and saturable tubular reabsorption. The drug was excreted mainly in the urine, the net result of glomerular filtration and saturable tubular reabsorption. The experimental results were analyzed by model independent pharmacokinetic equations and with theoretical models describing renal clearance. Modification of the models, based on observed data, was proposed. The experimental methods employed and the pharmacokinetic approach offered in this study can be applied to drugs that exhibit concentration dependent protein binding and saturable renal elimination processes.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1016309923717
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    The Effect of Amiodarone on Theophylline Pharmacokinetics in the Rat (1986)
    Springer
    Pharmaceutical research 3 (1986), S. 167-169 
    Details
    ISSN: 1573-904X
    Keywords: amiodarone ; theophylline ; pharmacokinetics ; drug interaction
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Amiodarone is an investigational antiarrhythmic agent which has been implicated in reducing the activity of the hepatic mixed-function oxidase system. To evaluate this effect further, two groups of six male Sprague–Dawley rats each received theophylline (6 mg/kg, iv) preceded by either normal saline or amiodarone HC1 (100 mg/kg, iv). Blood samples were obtained serially for a period of 6 hr and the sera were assayed for theophylline by high-pressure liquid chromatography (HPLC). In rats pretreated with amiodarone, a significant 45% reduction in the mean (± SD) systemic clearance [0.057 (0.010) vs 0.031 (0.004) liter/hr/kg, P 〈 0.001] and a greater than 100% increase in the mean elimination half-life [2.03 (0.46) vs 4.29 (0.71) hr, P 〈 0.001] of theophylline were observed. These data demonstrate an acute inhibitory effect of amiodarone on the hepatic microsomal enzyme system.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1016366008696
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  • 137
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    Engineering Targeted In Vivo Drug Delivery. I. The Physiological and Physicochemical Principles Governing Opportunities and Limitations (1986)
    Springer
    Pharmaceutical research 3 (1986), S. 333-344 
    Details
    ISSN: 1573-904X
    Keywords: drug delivery, targeted ; prodrugs ; pharmacokinetics ; pharmacodynamics
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract A physiologically based model is presented to aid prediction of the pharmacological benefits to be derived from the administration of a drug as a targeted drug–carrier combination. An improvement in the therapeutic index and an increase in the therapeutic availability are the primary benefits sought. A measure of the former is obtained from the value of the drug targeting index, a newly derived parameter. Both the drug targeting index and the therapeutic availability are directly calculable. The minimum information needed for approximating both parameters is the candidate drug's total-body clearance and some knowledge of the target site's anatomy and blood flow. Drugs with high total-body clearance values that are known to act at target tissues having effective blood flows that are small relative to the blood flow to the normal eliminating organs will benefit most from combination with an efficient, targeted carrier. Direct elimination of the drug at the target site or at the tissue where toxicity originates dramatically improves the drug targeting index value. The fraction of drug actually released from the carrier at both target and nontarget sites can radically affect index values. In some cases a 1% change in the fraction of the dose delivered to the target can result in a 50% change in the drug targeting index value. It is argued that most drugs already developed have a low potential to benefit from combination with a drug carrier. The approach allows one to distinguish clearly those drugs that can benefit from combination with targeted in vivo drug carriers from those drugs that cannot.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1016332023234
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  • 138
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    Influence of Malnutrition on the Disposition of Metronidazole in Rats (1986)
    Springer
    Pharmaceutical research 3 (1986), S. 352-355 
    Details
    ISSN: 1573-904X
    Keywords: malnutrition ; metronidazole ; pharmacokinetics ; rats ; metabolism
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The influence of dietary protein deficiency on the disposition of metronidazole and its two major metabolites was examined in male Sprague–Dawley rats fed for 4 weeks on a 23% (control-) or a 5% (low-) protein diet ad libitum. Following an intravenous bolus dose of 10 mg/kg metronidazole hydrochloride, blood samples were obtained serially for a period of 24 hr after drug administration. Serum concentration–time data were analyzed by nonlinear least-squares regression, as well as noncompartmental techniques. The average mean residence time (MRT) was significantly prolonged by 48%, while the systemic clearance (Cl) was decreased by 42% in the protein-deficient rats. Since there was no alteration in the apparent steady-state volume of distribution (V ss), the mean harmonic half-life was increased from 2.9 to 5.0 hr in the protein-deficient rats. Although the percentage of metronidazole recovered as total drug in the urine over 24 hr was not significantly different between the two groups of animals, rats on a low-protein diet excreted a significantly smaller percentage of the administered dose as unchanged metronidazole (mean ± SD, 24.6 ± 3.8 vs 36.5 ± 12%) and a larger percentage (16.7 ± 2.6 vs 8.3 ± 1.8%) as the hydroxylated metabolite. No significant difference in the partial metabolic clearance of the hydroxylated metabolite of metronidazole was seen between the two groups of animals; however, there was a significant decrease in the renal clearance of metronidazole (1.45 ± 0.68 vs 0.55 ± 0.06 ml/min/kg) in the rats fed a low-protein diet. We conclude that the decreased clearance of metronidazole in protein deficiency is a result primarily of the decreased glomerular filtration rate, decreased biliary excretion, and/or increased net tubular reabsorption of metronidazole.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1016433724142
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  • 139
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    Bioavailability of Propranolol After Oral, Sublingual, and Intranasal Administration (1986)
    Springer
    Pharmaceutical research 3 (1986), S. 108-111 
    Details
    ISSN: 1573-904X
    Keywords: propranolol ; intranasal ; sublingual ; absorption ; bioavailability ; pharmacokinetics
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The bioavailability of propranolol was compared after oral, sublingual, and intranasal administration in eight healthy male volunteers. Relative to the bioavailability after intranasal (in) administration, which was previously shown to be nearly complete (F relin = 100%), the sublingual (sl) administration of a standard 10-mg tablet gave a bioavailability of F relsl = 63 ± 22%, while the oral (or) administration yielded only F relor = 25 ± 8%. The serum concentration–time curves of propranolol after sublingual administration resembled those of a sustained-release preparation. This sustained-release phenomenon after the sublingual route is reflected in the mean residence times (MRTs) of propranolol in the body (MRTor = 5.7 ± 1.3 hr, MRTsl - 6.4 ± 1.3 hr, MRTin = 4.6 ± 1.0 hr; mean ± SD; N = 8). MRTs after sublingual administration were significantly longer than after the oral and the intranasal doses (P 〈 0.05 and P 〈 0.002, respectively).
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1016345504153
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  • 140
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    Pharmacokinetics and Reversible Biotransformation of Sulfinpyrazone and Its Metabolites in Rabbits. I. Single-Dose Study (1986)
    Springer
    Pharmaceutical research 3 (1986), S. 173-177 
    Details
    ISSN: 1573-904X
    Keywords: sulfinpyrazone ; pharmacokinetics ; reversible metabolism ; single dose
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract In rabbits receiving sulfmpyrazone (SO) and the sulfide metabolite (S) in four separate experiments, the biotransformation of SO into S was found to be reversible, which resulted in approximately parallel terminal disposition profiles for the three major substances in plasma, i.e., SO, S, and the p-OH-sulfide (OH-S). However, differences in disposition kinetics were observed between the intravenous and the peroral administration. The formation of OH-S was independent of both the administered compound and the administration route. The results obtained in the present studies, the previously documented enterohepatic recirculation, and the formation of S by hindgut flora may have implications for studies on sulfinpyrazone, which has been used as an antithrombotic agent.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1016370209604
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  • 141
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    Pharmacokinetics and Reversible Biotransformation of Sulfinpyrazone and Its Metabolites in Rabbits. II. Multiple-Dose Study (1986)
    Springer
    Pharmaceutical research 3 (1986), S. 178-183 
    Details
    ISSN: 1573-904X
    Keywords: sulfinpyrazone ; pharmacokinetics ; reversible metabolism ; multiple dose
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract In crossover studies rabbits were given sulfmpyrazone (SO) and its sulfide metabolite (S) perorally once daily (10 mg/kg) for 5 days. Comparison of the pharmacokinetic parameters obtained after the first and the fifth dose indicates that repeated dosing does not alter disposition kinetics of both SO and S, except that in dosing with S the observed terminal half-life for S is significantly reduced, from 4.59 ± 0.55 to 2.86 ± 0.6 hr (SD). In other studies rabbits were given higher single doses (15, 25, and 50 mg/kg) perorally and comparison was made between these dose sizes and the first dose (10 mg/kg) of multiple administration with S. Some kinetic parameters tended to be altered in a nonlinear fashion, and greater intersubject variations were observed because of the dose increase, while oxidation to SO or p-hydroxylation to OH-S from S was not significantly altered.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1016322326443
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  • 142
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    Pharmacoclinical data on high dose medroxyprogesterone acetate in advanced breast cancer (1986)
    Springer
    Breast cancer research and treatment 8 (1986), S. 161-163 
    Details
    ISSN: 1573-7217
    Keywords: medroxyprogesterone acetate ; pharmacokinetics ; response ; toxicity
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01807705
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  • 143
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    Electronic Resource
    Guanine and adenine-amino acids interactions: An ab initio study (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 23-29 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Ab initio calculations using an STO-3G Gaussian basis set are performed in order to obtain the binding energy to the 06 and N7 of guanine of such amino acid models as the guanidinium ion for arginine, the ammonium ion for lysine, the methanol for serine, and the formamide for glutamic acid. The binding of formamide to adenine is also investigated. The charged ions exhibit a much higher binding energy to the bases, as expected, than the uncharged molecules. The order of binding strength is NH+4 〉 guanidinium+ 〉 formamide 〉 methanol, and for formamide, guanine 〉 adenine.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560290104
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  • 144
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    Masthead (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986) 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560290101
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  • 145
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    Comparison of theory and experiment for excited singlet states of the H2 molecule (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 185-189 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: This paper presents a survey of published and unpublished ab initio calculations of the vibrational structures of the ten lowest electronic singlet states of the hydrogen molecule up to the H(n = 1) + H(n = 2) dissociation limit. The data are based on adiabatic potential functions (clamped-nuclei electronic energies and nuclear-mass-dependent diagonal corrections). Nonadiabatic coupling has been treated ab initio within the five states. of 1Λg+ symmetry (X,EF, GK, HH̄) and 1Σ+g I.1Πg. The accuracies of the theoretical energies are determined by comparisons with experimental data for H2, HD, and D2. The level shifts and predissociation probabilities of the excited 1Σ+g states, generated by nonadiabatic coupling with the discrete and continuous vibrational structure of the ground state, and radiative properties have also been calculated.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560290207
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  • 146
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    Use of coupled-cluster based linear response theory and multireference hermitian MBPT to IP calculations of HF (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 205-210 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We report in this paper the results of outer and inner valence IP calculations for the HF molecule using two different many-body methods for the direct evaluation of energy differences. The first is the nonperturbative coupled-cluster based linear response theory (LRT) and the second is the hermitian open-shell many-body perturbation theory (MBPT). A Huzinaga-Dunning (9s5p→ 5s3p/3s) basis has been used. LRT uses an “ionization operator” S as in the equation of motion method (EOM) to generate the ionized states from a coupled-cluster type of ground state. S is chosen to consist of single ionization and ionization-cum-shake-up operators, thus treating the Koopmans as well as the shake-up states on equal footing. LRT would thus be capable of computing both the outer and the inner valence regions with equal facility. This is borne out by the results. For the open-shell MBPT, the model space is chosen to be spanned by the singly ionized determinants. The convergence of the results for the inner valence region is slow, and the results obtained from the [2, 1] Pade' approximants are presented. Unlike the LRT, the inner valence region is not reproduced with full complexity in MBPT, indicating that it is essential to modify the theory by way of expanding the model space to contain the shake-up determinants also.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560290210
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  • 147
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    On the irreducible tensor operators and the unitarily invariant decomposition of hermitian operators (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 273-283 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In this paper, the unitarily invariant decomposition of Hermitian operators is performed by means of irreducible tensor operators to give the explicit expression of the coupling coefficients for [1m] X [r-n] → [2s, 1t] with respect to the group structure \documentclass{article}\pagestyle{empty}\begin{document}$$ {\rm SU}^Q (2) \times U(r) $$ \end{document} with the Gel'fand chain of subgroups \documentclass{article}\pagestyle{empty}\begin{document}$$ U(r) \supset U(r - 1) \supset \cdots \supset U(1) $$\end{document}.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560290217
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  • 148
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    Invalidity of the ubiquitous mass-velocity operator in quasirelativistic theories (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 311-314 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The general problem of relativistic corrections to the kinetic energy in quasirelativistic theories, is discussed and related formulas are developed. It is shown that the well-known mass-velocity operator, Hmv = (-α2/8)p4, is incorrect and does not provide any proper relativistic corrections.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560290304
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  • 149
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    Counterpoise corrections to the components of bimolecular energy interactions: An examination of three methods of decomposition (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 373-378 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Counterpoise corrections for the basis set superposition error to the components of the bimolecular interaction energy are defined for three methods of decomposition. The results for the case of the NH3 + BH3 interaction are presented and discussed.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560290311
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  • 150
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    Correlation hole and physical properties: A model calculation (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 407-424 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The correlation hole of Coulson and Nielson and its extension to momentum space by Banyard and Reed is studied by using an exactly solvable model. For this model all relevant quantities pertaining to the correlation hole have been calculated exactly. We use this model to study the relationship between the fit to the correlation hole for an approximate wave function and the closeness of the approximate energies to the exact ones. We show that, although in general the better the fit the closer are the approximate physical quantities to the exact ones, there are exceptions where that is not the case. Also, we present a convenient method for the calculation of the two particle distribution in momentum space and generalize the concept of the correlation hole by defining it in the pseudophase space of position and momentum.
    Additional Material: 10 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560290315
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  • 151
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    Open-Shell coupled-cluster method: Variational and nonvariational calculation of ionization potentials (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 425-433 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A hermitian, variational open-shell coupled-cluster method is described and applied to the calculation of H2O and N2 ionization potentials in the T ≈ T2 approximation. A nonvariational calculation is also carried out, with the inclusion of T1 and T3 in addition to T2. Both methods give fair agreement with experiment when only T2 is taken into account. T3, which is included at present in the nonvariational scheme only, has a considerable effect on the results and gives good agreement with experiment.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560290316
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  • 152
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    Bond orders and valences from ab initio wave functions (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 477-483 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The definition and properties of the bond order and valence indices calculated from ab initio wave functions are summarized. Their physical interpretation relationships to the exchange effects in bonding and generalization to correlated wave functions are also discussed. Some examples with typical bond order and valence values are shown.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560290320
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  • 153
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    Energy levels of paramagnetic ions: Algebra. V. Weak-field models (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 485-495 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We explore a generalized weak-field model for the description of the electronic properties of a partly filled shell(S) ion in a crystalline field. Such a model corresponds to the one developed, in parts III and IV of this series, for dN and fN ions in cubical symmetry except that the constraint relations are relaxed. This leads to a fourteen-parameter weak-field model for dN ions in octahedral symmetry and to a 33-parameter weak-field model for fN ions in octahedral symmetry. The latter two models are completely equivalent to the corresponding strong-field models as developed by Griffith and by Tanabe, Sugano, and Kamimura. The constraint relations of parts III and IV are further discussed. In particular, the role they play in fitting procedures is examined. As a conclusion, the weak-field model of III and IV appears as a phenomenological version of the generalized weak-field model introduced in this paper.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560290321
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  • 154
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    [2 + 2] Cycloadditions. A concerted pathway for acetylene plus ethylene (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 345-350 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The [2s + 2a] cycloaddition of ethylene and acetylene has been studied. A transition structure of C2 symmetry was located on the potential surface. Activation energies for the process are also reported.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560290308
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  • 155
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    What do kinetic-energy anisotropies tell us about chemical bonding? I. Diatomic hydrides (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 323-332 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The kinetic-energy anisotropies of fifteen diatomic hydrides AH with A = H, Li, Be, B, C, N, O, F, Na, Mg, Al, Si, P, S, Cl are calculated from self-consistent-field wave functions constructed from extended basis sets of Slater-type orbitals. It is found that there is no consistent ordering of the bond-parallel and bond-perpendicular components of the kinetic energy with respect to separated atom values. An analysis of the orbital contributions reveals that nonbonding π orbitals make large contributions to the total kinetic-energy anisotropy. This makes it difficult, if not impossible, to deduce anything about the nature of the chemical bond from the total anisotropy. However, certain dimensionless orbital kinetic-energy anisotropies are useful for interpretative studies because, in free atoms, these quantities have fixed values that depend only on the symmetry of the orbital.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560290306
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  • 156
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    The conformation of o-benzosemiquinone radical and its assignment of the proton hyperfine coupling constants by using the indo and the molecular geometry adjusting methods (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 361-371 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The minimal energy conformations of o-benzosemiquinone anion radical were calculated for several cases of assignments by using the INDO method and the molecular geometry adjusting method. In order to know the effect of lithium ion in the solvent, the minimal energy conformations of the system of Li—O—H and o-benzosemiquinone anion radical were calculated. The calculations of the minimal energy conformations of this radical in t-butyl alcohol, alkaline aqueous ethanol, alkaline water, neutral methanol, and acetonitrile were carried out. The total energies of the minimal energy conformations in the assignment |A3| 〉 |A4| were lower than those in the assignment |A3| 〈 |A4|.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560290310
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  • 157
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    A method for the calculation of transition moments between electronic states of molecules using a different one-electron basis set for each state (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 399-406 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A state-specific approach to the calculation of transition moments between molecular electronic states requires that the wavefunction for each state is expanded in its optimum one-electron basis and that nonorthonormal basis techniques are used for the calculation of the transition moment integrals. A method has been developed for carrying out such nonorthonormal basis calculations, based on the corresponding orbitals transformation and appropriately defined density matrices, which may be used with configuration interaction (CI) wavefunctions. Further improvements of the method have resulted in a decrease in the time required for the calculations and thus allow its application with moderately large CI expansions for each state. Nonorthonormal basis calculations on transition moments in H2O have been carried out using the above method. The results are in agreement with those of large MRD-CI calculations.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560290314
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  • 158
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    High-resolution photoelectron spectrum of ozone (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 657-661 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The photoelectron spectra of ozone have been recorded and the first three electronic band systems reassigned on the basis of observed vibrational structure and calculations reported in the literature. The systems X̃,Ã, and B̃ at 12.75, 13.03, and 13.57 eV are assigned as 2A1, 2A2, and 2B2, respectively.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560290408
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  • 159
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    Ab initio calculations of phenylene ring motions in polyphenylene oxide (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 563-578 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An important class of polymers is comprised, in part, of 1,4-disubstituted phenylene groups. It is widely believed that large amplitude phenylene torsional motions play a critical role in determining such physical properties as the toughness and degree of crystallinity of these polymers. We have studied what is perhaps the simplest polymer in this class, polyphenylene oxide (PPO), using ab initio quantum chemistry methods to determine the conformational properties, torsional potential energy functions, and vibrational frequencies. From our calculations on dimer (diphenyl ether) and trimer (para-diphenoxy benzene) fragments emerges a qualitative description of the mechanism of phenylene rotation in the polymeric material.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560290328
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  • 160
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    Quantum chemistry by quantum monte carlo: Beyond ground-state energy calculations (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 589-596 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We present recent advances with the quantum Monte Carlo (QMC) method in its application to molecular systems. The QMC method is a procedure for solving the Schrödinger equation statistically, by the simulation of an appropriate random process. The formal similarity of the Schrödinger equation with a diffusion equation allows one to calculate quantum mechanical expectation values as Monte Carlo averages over an ensemble of random walks. We have previously obtained highly accurate correlation energies for a number of molecules, as well as the singlet-triplet splitting in methylene and the barrier height for the H + H2 exchange reaction. Recently we have begun a program of extending the QMC approach to the calculation of analytic derivatives of the energy. A brief description of the approach is presented here, together with some preliminary results. In addition, we are now computing expectation values of properties other than the energy. We summarize how standard QMC must be modified, and present some results for H2 and N2. Finally, we describe preliminary work toward the goal of obtaining accurate molecular excited states through QMC.
    Additional Material: 5 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560290403
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  • 161
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    Semiclassical time-dependent theory of two-photon spectroscopy. The effect of dephasing in the virtual level on the two-photon excitation spectrum of isotachysterol (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 639-656 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: It is commonly assumed that the nonlinear absorption of two photons is a process involving the simultaneous capture of two radiation quanta. The purpose of this paper is to evaluate semiclassically the spectroscopic consequences of relaxing this assumption by permitting dephasing in the virtual level. Semiclassical wave-packet propagation theory is used to model the vibronic consequences of finite, virtual-state population times. We demonstrate that extremely short virtual-state lifetimes (1-10 femtoseconds) can have a profound effect on two-photon excitation line shapes and total vibronic envelopes. We provide experimental evidence suggesting that virtual state dephasing has an important influence on the two-photon excitation spectrum of the polyene chromophore of isotachysterol. Our analysis suggests that dephasing in the virtual state is of poetntial importance in defining the vibronic development of two photon spectra of many polyatomic molecules in solution.
    Additional Material: 5 Ill.
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    URL: http://dx.doi.org/10.1002/qua.560290407
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    Electronic structure calculations for the molecules Si2 and Ge2 using all electron ab initio HF-CI methods (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 975-991 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Molecular orbitals for Si2 and Ge2 have been optimized in hyper-HF calculations and utilized in valenxe CI treatments to describe the low-lying states of the molecules. The calculational results reveal pronounced similarities between the electronic structures of Si2 and Ge2. Thus, for both molecules the two lowest-lying electronic states, 3Σ-g(σ2gΠu3) and 3πu(∑g1πu3), have crossing potential energy curves, and the two lowestlying states of 1∑g+ symmetry exhibit crossing of configurations. The Sequence of the low-lying electronic states can be rationalized on basis of a simple molecular-orbital picture in which the σg and the πu valence orbitals are almost degenerate. The spectroscopic constants derived from the present work compare favorably with the results of more elaborate calculations. It appears that transition energies derived in valence CI calculations between states of identical configurations are improved in large CI calculations, whereas this is not the case for transition energies between states of different configurations. The valence CI calculations based on the molecular orbitals optimized in hyper-HF calculations appear to effer reliable descriptions of the chemical bonds as well as of the electronic structures of the molecules Si2 and Ge2.
    Additional Material: 4 Ill.
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    URL: http://dx.doi.org/10.1002/qua.560290433
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  • 163
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    Toward the variational treatment of spin-orbit and other relativistic effects for heavy atoms and molecules (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 737-753 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Observation of trends in computed spin-orbit splittings for relatively light molecules leads to the conclusion that relativistic corrections to the electronic charge distribution are important when treating molecules containing heavy atoms (Z 〉 18). In order to preserve the nature of the successful computational techniques currently applied to light molecules in so far as possible, particularly to allow for the treatment of correlation effects in an efficient CI procedure on an equal footing with relativistic effects, emphasis is placed on the development of a two-component formalism for this purpose. A first attempt in this direction consists of formulating a spin-free quantum mechanical operator that reflects relativistic kinematics. The mass-velocity term in the Breit-Pauli Hamiltonian is not appropriate for a variational treatment, however, since it drastically alters the spectrum and gives results that are not bounded from below. To avoid this problem the relativistic free particle energy has been used directly for the representation of the kinetic energy, and in addition the Darwin term has been included as a correction to the potential energy. This approach can be justified with reference to the Foldy-Wouthuysen reduction of the Dirac equation, but the class of basis functions used in a variational procedure with this Hamiltonian must be restricted to avoid the formation of a node in the wavefunction at the nucleus; the same problem is circumvented in the Cowan-Griffin method by imposing Dirac boundary conditions on the wavefunction. With this method, accurate spin-orbit splittings have been computed for Br, I, Xe+, CBr, and XeF, but the resulting total energies are found to be overly sensitive to the representation of the inner shells of these systems. Improved results for both valence and inner shells are then shown to follow from the use of the no-pair equation, which provides a variationally tractable two-component method employing a momentum dependent potential that gives a realistic description of relativistic effects for atoms and molecules over a suitably large range of Z.
    Additional Material: 3 Ill.
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    URL: http://dx.doi.org/10.1002/qua.560290414
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    The calculation of ligand-field multiplet states from multiple-scattering Xα wave functions (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 779-792 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A method is outlined for the calculation of the multiplet ligand-field states of transition metal complexes. The procedure involves the use of MS-Xα wave functions, in connection with irreducible tensor operators, and allows the calculation of the elements of the many-electron CI matrices. Comparison of the calculated and experimental multiplet state energies of CrF3-6, CrCl3-6, and MnF4-6 allows one to conclude that the method is useful for the prediction of ligand-field spectra of transition-metal complexes.
    Additional Material: 2 Ill.
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    URL: http://dx.doi.org/10.1002/qua.560290417
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  • 165
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    Interatomic interactions in density functional theory (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 937-948 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The concept of an atom in a molecule in the context of density functional theory is used to analyze different levels of approximation to the description of interatomic interactions. Such an approach strongly suggests the use of Kohn-Sham atomic densities as an alternative to Hartree-Fock atomic densities in the electron gas model of Gordon and Kim. The results for rare gases and ionic crystals show that both densities lead to similar results.
    Additional Material: 3 Ill.
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    URL: http://dx.doi.org/10.1002/qua.560290430
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    A chemically useful definition of electron difference densities (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 909-914 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Molecular difference densities (DD) are conventionally constructed using spherically averaged atomic densities at the appropriate positions. For atoms in degenerate ground states, this is an unphysical choice, and artifacts dominate the DD. We suggest the extraction of both the position and the orientation of an atom with an open valence shell from x-ray scattering or molecular density data. Subtracting the oriented atoms yields a uniquely defined, as well as chemically meaningful, DD. Covalent bonds to electronegative atoms such as O are no longer exceptional but show bond charges of normal magnitude. Lone pairs are characterized by a dipolar density shift from the bond to the back side of the atomic core.
    Additional Material: 2 Ill.
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    URL: http://dx.doi.org/10.1002/qua.560290428
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  • 167
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    Bond critical points in the electronic structures of binary hydrides (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 959-973 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The bond critical points of the binary hydrides formed by the elements of the first two rows of the periodic table have been calculated. Particular attention has been paid to the basis-set dependence of the bond critical points at the experimental equilibrium geometries, or where necessary at model geometries. With the exception of H2S, stepwise extension of the basis set leads to a smooth convergence of the bond critical points to a set of values which appear to converge to the Hartree-Fock limit. For H2S it is shownb that the position of the bodn critical point is not only more sensitive to the presence of polarization functions in the basis set, but depends strongly on the orbital exponents of the polarization functions. Extensive optimizations of the exponents of the polarization functions have been carried out with the (12s9p/5s) basis set for second-row hydrides. The effects of contracting the Huzinaga basis sets have been examined.
    Additional Material: 10 Ill.
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    URL: http://dx.doi.org/10.1002/qua.560290432
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    Ab initio calculations on the barrier height for the hydrogen addition to ethylene and formaldehyde. The importance of spin projection (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 1001-1015 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Heats of reaction and barrier heights have been computed for H + CH2CH2 → C2H5, H + CH2O → CH3O, and H + CH2O → CH2OH using unrestricted Hartree-Fock and Møller-Plesset perturbation theory up to fourth order (with and without spin annihilation), using single-reference configuration interaction, and using multiconfiguration self-consistent field methods with 3-21G, 6-31G(d), 6-31G(d,p), and 6-311G(d,p) basis sets. The barrier height in all three reactions appears to be relatively insensitive to the basis sets, but the heats of reaction are affected by p-type polarization functions on hydrogen. Computation of the harmonic vibrational frequencies and infrared intensities with two sets of polarization functions on heavy atoms [6-31G(2d)] improves the agreement with experiment. The experimental barrier height for H + C2H4 (2.04 ± 0.08 kcal/mol) is overestimated by 7-9 kcal/mol at the MP2, MP3, and MP4 levels. MCSCF and CISD calculations lower the barrier height by approximately 4 kcal/mol relative to the MP4 calculations but are still almost 4 kcal/mol too high compared to experiment. Annihilation of the largest spin contaminant lowers the MP4SDTQ computed barrier height by 8-9 kcal/mol. For the hydrogen addition to formaldehyde, the same trends are observed. The overestimation of the barrier height with Møller-Plesset perdicted barrier heights for H + C2H4 → C2H5, H + CH2O → CH3O, and H + CH2O → CH2OH at the MP4SDTQ/6-31G(d) after spin annihilation are respectively 1.8, 4.6, and 10.5 kcal/mol.
    Additional Material: 2 Ill.
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    URL: http://dx.doi.org/10.1002/qua.560290435
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  • 169
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    Chemisorption of CO on Pd(100): An lcgto-lsd cluster study (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 1091-1104 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: LCGTO-LSD model potential calculations have been performed for CO interacting with two-, four-, and eight-atom clusters of Pd, chosen to model the bridge site of the (100) surface. The geometry and vibrational frequencies are not very sensitive to the cluster size. For Pd8 + CO we obtain dC - O = 1.18 Å (1.13 ± 0.1 exp.), dPd - C = 1.87 Å (1.93 ± 0.07 exp.), and (uncoupled) estimates for ωC - O = 1828 cm-1 (1895 exp.) and ωPd - CO = 454 cm-1 (339 exp.) Binding energies of 4.8, 3.8, and 2.6 eV are calculated, respectively, for Pd2 + CO, Pd4 + CO, and Pd8 + CO which may be compared with the experimental initial heat of adsorption of 1.6 eV. Ionization potentials for CO-derived levels are in excellent agreement with experiment (relative to ∊F: 4σ (-11.0 eV, -11.2 exp.); 5σ (-8.0, -8.2 exp.); 1π [-7.5 (b1), -7.3 (b2), -7.5 exp.]). The main negative ion states of 2π* character are calculated at 2.8 eV (b1) and 2.7 eV (b2) above EF. Other states with appreciable 2π* character are found near 5 eV. These may be compared with inverse photoemission results which show a broad peak centered at 4.8 eV. Interactions of the 4σ, 5σ, 1π, and 2π* orbitals of CO with the metal are discussed. The 4σ and 5σ levels are highly mixed, each receiving appreciable contributions from the 4σ and 5σ orbitals of isolated CO. This is discussed in relation to the dispersion of the 4σ and 5σ levels observed in UPS and to the photon-energy dependent intensities of the 4σ and 5σ resonances. The 2π* component of the backbonding comes through several levels in the upper part of the d band which contain small 2π* contributions in bonding combination with Pd d orbitals. The main 2π* orbitals (contaminated by small antibonding contributions from the metal) are empty (see above).
    Additional Material: 5 Ill.
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    URL: http://dx.doi.org/10.1002/qua.560290508
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    A theoretical study of hydrogen surface coverage over Ni(100) (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 1351-1364 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We have used the MINDO/SR molecular orbital method in order to model the migration of hydrogen atoms over a Ni(100) surface. The present calculations indicate the existence of two different states for adsorbed hydrogen, a result which is in agreement with experimental thermal desorption data and LEED. A detailed analysis of the electronic factors involved in this process is presented.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560290530
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  • 171
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    Calculation of the minimum energy conformation of biomolecules by using a global optimization technique. V. Preferred conformations of the thyrotropin-releasing hormone (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 1177-1180 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The preferred conformations of the thyrotropin-releasing hormone (TRH) have been calculated by the global optimization method proposed earlier by us. [G. Subba Rao, R. S. Tyagi, and R. K. Mishra, J. Theor. Biol. 90, 377 (1981)]. The potential function used comprises the electrostatic, nonbonded, torsional and hydrogen-bonding terms. The results are in good agreement with the crystal structures of TRH. No intramolecular hydrogen bonding is found to occur.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560290516
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  • 172
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    Theoretical study of several Fe(H2o)n2+ clusters at different temperatures (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 1373-1382 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Several Fe(H2O)n2+ clusters, with n up to 20, have been studied, both by energy minimization in the pairwise approximation and by Monte Carlo simulation. In the last case the calculations have been carried out at three different temperatures in order to investigate the effect of thermal agitation. The most interesting result which can be deduced from this work is the existence of eight water molecules in the first hydration shell of the iron (II) ion. A microscopic analysis has shown that the minimum energy structure of the Fe(H2O)82+ cluster presents a D4d symmetry. This structure is slightly distorted as far as the temperature is increased. The validity of these theoretical predictions is discussed.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560290532
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  • 173
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    Dynamic perturbation theory of energy transfer in nonrigid molecular systems: Vibrational predissociation of I2he van der waals molecule (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 1457-1462 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The appearance of the maximum linewidth by the vibrational predissociation of I2He van der Waals (vdW) molecule as a function of the initial vibrational quantum number of I2 is predicted by the dynamic perturbation theory. The kinetic energy perturbation is introduced in addition to perturbation potential. The linewidth agrees quite well with experiment.
    Additional Material: 1 Ill.
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    URL: http://dx.doi.org/10.1002/qua.560290537
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    From macroscopic irreversibility to microscopic reversibility via a nonlinear schrödinger-type field equation (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 1561-1573 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The aim of our work was to find an unambiguous connection between irreversible macroscopic dynamics and reversible microdynamics that makes it possible to manifest irreversibility on a submacroscopic level without the use of coarse graining arguments. On this level the state of a physical system can be described by a field amplitude Ψ and the time evolution of this system is determined by a field equation for Ψ. For conservative systems, this field equation is formally identical with the linear Schrödinger equation, which can be constructed with the help of the classic Hamiltonian function for the corresponding problem. Regarding irreversible phenomena like damping due to a frictional force, for those dissipative systems no classic Hamiltonian function exists. Therefore the corresponding field equation cannot be obtained in the usual way. Nevertheless, also for dissipative systems it is possible to obtain a field equation in an unambiguous way using only Newton's form of classic mechanics. The result of our method is a nonlinear Schrödinger-type field equation with a logarithmic nonlinearity. We discuss in more detail the properties of our logarithmic nonlinearity that corresponds to a macroscopic frictional force in a unique way. A figurative interpretation in terms of environment and interaction can be given. From a more formal point of view, the compatibility of our nonlinear operator with principles known from the theory of linear operators is investigated. One of the surprising results is the fact that although our nonlinear Hamiltonian HNL is “Hermitean” in the usual sense, in contrast to the linear theory an operator exp(i · HNL) is not unitary. Furthermore, in our theory the time-derivative of the mean value of an operator is not only essentially determined by (the mean value of) its commutator with the Hamiltonian. There also occurs an additional term that causes irreversibility of the evolution and is connected with the feature of our theory that (in general) time derivative and construction of the mean value are no longer commuting operations. This fact shows some similarity with coarse graining theories, but in our theory the reason can be traced back unambiguously to an irreversible physical phenomenon.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560290546
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    On the state of the art of quantum chemistry (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 1651-1683 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A brief general survey of the current state of the art of quantum chemistry is given with some aspects also towards the future. It is emphasized that, if one wants to incorporate such concepts as temperature, entropy, and free energy into quantum chemistry, it is necessary to make a transition from pure quantum mechanics based on wavefunctions to the more general “quantum statistics” based on density matrices and system operators. In addition to the Schrödinger equations, one obtains the Liouville equations, and it is shown that both the time-dependent and the time-independent equations may be solved in both cases by using analogous Hilbert-space methods. Some of the methods for solving the time-independent eigenvalue problems are reviewed, and the need for giant “number crunchers” in this connection are discussed. It is shown that the resolvent methods combined with the “inner projection” technique for the calculations provide a powerful tool for handling the eigenvalue problems in the future in both the Hamiltonian and Liouvillian formalisms. It is stressed that, by going over to supercomputers, one may gain a factor of 100, and that one may gain another factor of 100 by going over to more powerful theoretical methods; however, for programming reasons, it will take a long time before one can reach the combined efficiency factor 100 ✗ 100.
    Additional Material: 2 Ill.
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    URL: http://dx.doi.org/10.1002/qua.560290552
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    On weighted löwdin orthogonalizationThe referee has kindly informed us that the main result of this paper has also been obtained independently by jonathan arazy. (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 1775-1778 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Let f1, ⃛, fn be a basis of unit vectors and g1, ⃛, gn an orthonormal basis in a Hilbert space. We consider and solve the problem of finding an orthonormal basis e1, ⃛, en such that a weighted average of the distance of ej from fj and gj is minimized in the sense of least squares.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560290609
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  • 177
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    Theory and mechanism of electron transfer at low temperatures (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 1815-1824 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A theory of electron transfer at low temperatures has been developed. The mechanism of electron transfer consists in the fact that donor ionization and electron capture by the acceptor take place in a tunnel manner.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560290613
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  • 178
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    Book review Molecular Structure and Conformation. Progress in Theoretical Organic Chemistry, Vol. 3, I. G. Csizmadia (Ed.). Elsevier Scientific Publishing Company, Amsterdam, 1982, 344 pp. (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 1839-1839 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560290615
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  • 179
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    Book Review Pseudopotential Theory of Atoms and Molecules. By Levente Szasz. Wiley, New York, 1985. (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 1841-1841 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560290616
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  • 180
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    An MNDO study of the reaction of methanol with fulminic acid and acetonitrile oxide (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 30 (1986), S. 213-224 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The reaction pathway of fulminic acid (HCNO) and acetonitrile oxide (CH3CNO) with methanol as a nucleophile (RCNO + CH3OH → RC(OCH3)=NOH) and the formation of H-bonded complex with methanol have been studied using the MNDO method. MNDO-SCF calculations were performed with complete geometry optimization using the Davidon-Fletcher-Powell method. The reaction pathways were studied by varying all the bond lengths, the bond angles and the twist angles, using the distance C3—O2(R) between the carbon of the 1,3-dipoles and the oxygen of the methanol molecule as the reaction coordinate. The reaction is exothermic and proceeds in two steps. The first step is the formation of a five-centered hydrogen-bonded complex (INT) and is the rate-determining step of the reaction. The second step involves the rearrangement of the H-bonded complex to the product, and this step requires a very small amount of activation energy. Thus, there is an intermediate on the reaction pathway, and therefore, the reaction is stepwise. Acetonitrile oxide is less reactive (activation energy 34.59 kcal/mol) relative to fulminic acid (activation energy 28.91 kcal/mol).
    Additional Material: 4 Ill.
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    URL: http://dx.doi.org/10.1002/qua.560300203
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    Book Review Molecular Quantum Electrodynamics: An Introduction to Radiation-Molecular Interactions. By D. P. Craig and T. Thirunamachandran. Academic Press, London, 1984. (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 1843-1844 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560290617
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  • 182
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    Analytical force constant calculation as a minimization problem (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 30 (1986), S. 433-436 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In this letter we show that the calculation of analytic second derivatives of variational potential energy surfaces with respect to nuclear coordinates is a minimization problem.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560300309
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  • 183
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    Semi-Empirical methods of quantum chemistry. By Joanna Sadlej (1979), translated by Ian L. Cooper, Uppsala: Ellis Horwood Limited, 1985. (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 30 (1986), S. 437-437 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560300310
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  • 184
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    Masthead (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 30 (1986) 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560300401
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  • 185
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    Electronic Resource
    Calculation of transition density matrices by nonunitary orbital transformations (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 30 (1986), S. 479-494 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An efficient scheme for calculating one- and two-electron transition density matrices for two wave functions is described. The method applies to CAS (complete active space) wave functions and certain multireference CI expansions. The orbital sets of the two wave functions are not assumed to be equal. They are transformed to a biorthonormal basis, and the corresponding transformation of the CI coefficients is carried out directly, using the one-electron coupling coefficients.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560300404
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  • 186
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    Electronic Resource
    Note on theoretical interpretation of infrared spectra of cl—h and Cl—D in gaseous (CH3)2O ⃛ HCl and (CH3)2O ⃛ DCl complexes (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 30 (1986), S. 567-569 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560300409
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  • 187
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    Electronic Resource
    Masthead (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 30 (1986) 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560300501
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  • 188
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    Electronic Resource
    Butadiene and benzene π-electron SCF ground states in the bond orbital resonance theory approach (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 30 (1986), S. 591-615 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Butadiene and benzene SCF ground states are analyzed using the bond orbital resonance theory (BORT) approach. The results obtained are compared with the analogous description of these states within the VB approach. It is shown that the structural weights of BORT Kekulé structures are much larger than the structural weights of the corresponding VB Kekulé structures. For example, in the butadiene case the structural weight of the BORT Kekulé structure is over 0.941, while the structural weight of the VB Kekulé structure is only 0.221. In addition, in the BORT approach one has to consider a much smaller number of resonance structures than in the VB approach. This suggests that the description of conjugated systems should be more successful in the BORT than in the VB basis, and that formal Kekulé structures should be interpreted in the BORT and not in the VB sense.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560300504
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  • 189
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    Electronic Resource
    The electronic structure of all-trans-polyenes C2nH2n+2, n = 3-7 (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 30 (1986), S. 647-661 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The electronic structure of the C2nH2n+2 trans-polyenes, n = 3-7, is calculated by the Discrete Variational Xα method (DVM-Xα). The valence ionization potentials (IP) calculated using the Clementi double zeta basis agree with the known experimental data within several tenths an electron volt. However, the DVM energies of the π → π* optical excitations are systematically underestimated by 0.8-1.0 eV. For polyenes with equal C - C bond lengths, the computed energies of the first optical transitions are smaller than those of polyenes with alternating C - C bond lengths. The charge distribution in polyenes is analyzed in the framework of a Mulliken scheme. The composition of the frontier molecular orbitals (MO) is analyzed.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560300508
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  • 190
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    Electronic Resource
    Nitromethane dimer potential energy surface studiesThis research is sponsored by the U.S. Office of Naval Research. (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 30 (1986), S. 695-711 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The interaction energy of several conformations of the nitromethane dimer is investigated at the SCF level. The dispersion energy and counterpoise correction are computed for certain relative orientations of the monomers. Fourth-order many body perturbation theory SDQ-MBPT(4) energies are reported for selected points. Double zeta and double zeta plus polarization basis sets were used. All calculations were done with the monomer fixed at the isolated monomer geometry. Interaction energies as large as 6 kcal/mol are found at minima of hydrogen bonding orientations.
    Additional Material: 11 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560300512
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  • 191
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    Electronic Resource
    A theoretical study of N-nitrosamine metabolites: Possible alkylating species in carcinogenesis by N,N'-dimethyl nitrosamine (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 30 (1986), S. 751-762 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The results of ab initio calculations using a 4-21G basis set are reported for various possible metabolites of N,N'-dimethylnitrosamine. The relevance of these results to the nature of the alkylating agent is discussed. Although the calculations widen the range of possible alkylating agents that need to be considered, the diazonium ion appears to be the most likely candidate.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560300604
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  • 192
    Electronic Resource
    Electronic Resource
    Energy expressions for atomic configurations in the L-S coupling scheme (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 30 (1986), S. 783-790 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The matrix elements of the spin-free Hamiltonian between two atomic configuration state functions (CSF'S) in the L-S coupling scheme are expressed in terms of the atomic integrals Fk's and Gk's. Using these general expressions, the matrix elements have been obtained for all the atomic configurations with three valence electrons that have not been solved so far by earlier methods. The scope for applying this new approach to obtain the Auger line energies and the promotion energies of metals that involve more than two partially filled shells is indicated. The energy expressions for some of the relevant configurations are tabulated.
    Additional Material: 5 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560300607
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  • 193
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    Electronic Resource
    Experimental and theoretical studies of small-angle electron scattering by the water molecule (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 30 (1986), S. 821-830 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The total (elastic plus inelastic) intensities of 51 keV electrons scattered by water molecules have been measured over a range of 1 ≦ K = (4π/λ) sin(θ/2) ≦ 12 Å-1. A computer program, ELIC, has been written for calculating the total intensities of electrons scattered by free molecules. The intensities can be calculated with self-consistent field and configuration interaction wavefunctions. The theoretical intensities based on a CI wavefunction are in good agreement with the observed intensities.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560300611
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  • 194
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    Electronic Resource
    Solitons in molecular systems. By A.S. Davydov, Reidel, Dordrect, 1985. (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 30 (1986), S. 869-869 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560300616
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  • 195
    Electronic Resource
    Electronic Resource
    Masthead (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 30 (1986) 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560300701
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  • 196
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    Electronic Resource
    Remarks at the Sanibel symposium, Marineland, Florida, March 12, 1986 (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 30 (1986), S. 13-19 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560300704
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  • 197
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    Electronic Resource
    Many-dimensional hydrogenlike wave functions and the quantum mechanical many-body problem (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 30 (1986), S. 57-63 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Solutions to the many-dimensional analogue of the Schrödinger equation for the hydrogen atom are used as a starting point for solving the many-particle Schrödinger equation for systems with Coulomb interactions. It is shown that zeroth-order solutions can be improved by means of perturbation theory, which is simplified by means of a sum rule.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560300708
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  • 198
    Electronic Resource
    Electronic Resource
    On the stability of single- and double-stranded DNA helices: The application of the PPT-MCF method on large fragments of DNA (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 30 (1986), S. 275-288 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The pseudo-polarization tensor mutually consistent field (PPT-MCF) method recently introduced [1] has been applied to study the stacking interactions between the nucleotide bases in large periodic B-DNA fragments. The effects on the global and local binding properties caused by replacing one base in the periodic sequence by another base are investigated.The increase in the stability for comparable fragments owing to this base substitution is further enforced in the case of periodic alternating helices. The most important results are that the stacking interaction between two bases is slowly converging with the interbase distance and that the average contribution per base to the binding energy is repulsive.Furthermore, the energetical properties of double helix models in B- and Z-DNA configurations, respectively, consisting of up to five base pairs have been compared. It turns out that the G C G C sequence in Z-DNA is significantly more stable than either in periodic or periodic alternating B-DNA. In these cases the average energy contribution of a single Watson-Crick-type base pair is predicted also to be positive. From the calculations it follows that the double helix is not stabilized owing to the hydrogen bonding between the bases belonging to both strands, in contradiction to most other investigations.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560300207
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  • 199
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    Electronic Resource
    Masthead (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 30 (1986) 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560300301
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  • 200
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    Electronic Resource
    An intermolecular potential function for the Fe(II)-H2O system from ab initio calculations (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 30 (1986), S. 663-670 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An intermolecular potential for the Fe(II)-H2O system has been determined from ab initio calculations which have been obtained with Huzinaga's MINI-2 basis set. Interaction energies for more than 100 points of the potential energy surface were fitted to an analytical function that contains 11 adjustable parameters. The goodness of the fitting and its applicability to the study of Fe(H2O)n2+ clusters and to Monte Carlo simulations are discussed.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560300509
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