- ISSN 0010-0765 printed
- ISSN 1212-6950 electronic
1998, Volume 63, Issue 9
General, Theoretical and Physical Chemistry
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pp. 1295-1308
Benoît Champagne, Thierry Legrand, Eric A. Perpete, Olivier Quinet and Jean-Marie André Ab initio Hartree-Fock Investigation of π-Conjugated Compounds Presenting Large βv/βe Ratio: Merocyanines -
pp. 1309-1320
Michal Juřek, Vladimír Špirko and Wolfgang P. Kraemer Expectation Values of Quasibound States: Nuclear Quadrupole Coupling Constants of BH in the X1 Σ+ and B1 Σ+ States -
pp. 1321-1328
Dana Nachtigallová, Petr Slavíček, Petr Nachtigall and Pavel Jungwirth Water Photolysis in Rare Gas Environment: The CASPT2 Excited State H2O(A)-Ar Potential -
pp. 1329-1342
Rudolf Polák The Diatomics-in-Molecules Method as a Means for Predicting Potential-Energy-Surface Topolology.A Case Study for the Reaction of C+ with O2 -
pp. 1343-1354
Pavel Hobza and Zdeněk Havlas Counterpoise-Corrected Potential Energy Surfaces of Simple Hydrogen-Bonded Systems -
pp. 1355-1367
Małgorzata Witko, Renata Tokarz and Klaus Hermann Surface Cluster Models for V2O5 - Studies of the Importance of Local Geometry -
pp. 1368-1380
Lucjan Piela Search for the Most Stable Structures on Potential Energy Surfaces -
pp. 1381-1393
Xiangzhu Li and Josef Paldus Singlet-Triplet Splitting in Methylene: An Accurate Description of Dynamic and Nondynamic Correlation by Reduced Multireference Coupled Cluster Method -
pp. 1394-1408
Joachim Sauer, Klaus-Peter Schröder and Volker Termath Comparing the Acidities of Microporous Aluminosilicate and Silico-Aluminophosphate Catalysts: A Combined Quantum Mechanics-Interatomic Potential Function Study -
pp. 1409-1430
Miroslav Urban, Pavel Neogrády, Juraj Raab and Geerd H. F. Diercksen Accuracy Assessment of the ROHF-CCSD(T) Calculationsof Dipole Moments of Small Radicals -
pp. 1431-1446
Vlasta Bonačič-Koutecký, Detlef Reichardt, Jiří Pittner, Piercarlo Fantucci and Jaroslav Koutecký Ab initio Molecular Dynamics for Determination of Structures of Alkali Metal Clusters and Their Temperatures Behavior; An Example of Li9+ -
pp. 1447-1459
Nathalie Vulliermet, Tomasz A. Wesolowski and Jacques Weber Theoretical Study of the Physisorption of CO on Metal Oxide Surfaces Using the KSCED-DFT Approach -
pp. 1460-1472
Vlastimil Fidler, Peter Kapusta, Miloš Nepraš, Jörg Schroeder, Igor V. Rubtsov and Keitaro Yoshihara Ultrafast Electronic Energy Flow in a Bichromophoric Molecule -
pp. 1473-1484
Grzegorz Chałasiński, Jacek Klos, Slawomir M. Cybulski and Małgorzata M. Szczęśniak From Intermolecular Interactions to Incipient Chemical Bond -
pp. 1485-1497
Zdeněk Havlas and Josef Michl Spin-Orbit Coupling in Biradicals. 3. Heavy Atom Effects in Carbenes
Inorganic and Organometallic Chemistry
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pp. 1498-1512
Ulf Mazurek, Detlef Schröder and Helmut Schwarz Generation and Reactivity of Chromium Fluoride Cations (CrF+n, n = 0-4) in the Gas Phase
* In paper with more than one author, the asterisk indicates the name of the author to whom correspondence should be addressed.
