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Ab initio calculations

• Götz Bucher
  Intramolecular addition of oxyradicals to benzene rings: A DFT study
  2011, Vol. 76, Issue 8, pp. 947–956 [Abstract]
• Michal Pitoňák*, Francesco Aquilante, Pavel Hobza, Pavel Neogrády, Jozef Noga and Miroslav Urban
  Parallelized implementation of the CCSD(T) method in MOLCAS using optimized virtual orbitals space and Cholesky decomposed two-electron integrals
  2011, Vol. 76, Issue 6, pp. 713–742 [Abstract]
• Ota Bludský, Petr Nachtigall and Vladimír Špirko*
  Vibrational dynamics of adsorbed CO₂: Separability of the CO₂ asymmetric stretching mode
  2011, Vol. 76, Issue 6, pp. 669–682 [Abstract]
• János Sarka, Attila G. Császár* and Peter R. Schreiner*
  Do the mercaptocarbene (H–C–S–H) and selenocarbene (H–C–Se–H) congeners of hydroxycarbene (H–C–O–H) undergo 1,2-H-tunneling?
  2011, Vol. 76, Issue 6, pp. 645–667 [Abstract]
• Tomáš Zelený, Pavel Hobza, Dana Nachtigallová*, Matthias Ruckenbauer and Hans Lischka*
  Photodynamics of the adenine model 4-aminopyrimidine embedded within double strand of DNA
  2011, Vol. 76, Issue 6, pp. 631–643 [Abstract]
• Vojtěch Klusák, Petr Dobeš, Jiří Černý and Jiří Vondrášek*
  How to fragment a polypeptide? An ab initio computational study of pair interactions between amino acids and ligand-amino acids in proteins
  2011, Vol. 76, Issue 5, pp. 605–618 [Abstract]
• Ivan Černušák*, Jozef Federič, Pavel Jungwirth and Milan Uhlár
  Effects of micro-hydration in proton transfer from H₂S·NO⁺ complex to water: Ab initio and molecular dynamics study
  2011, Vol. 76, Issue 5, pp. 585–603 [Abstract]
• Shigeki Yamamoto and Petr Bouř*
  On the limited precision of transfer of molecular optical activity tensors
  2011, Vol. 76, Issue 5, pp. 567–583 [Abstract]
• Tomoo Miyahara and Hiroshi Nakatsuji*
  Absorption spectra of nucleic acid bases studied by the symmetry-adapted-cluster configuration-interaction (SAC-CI) method
  2011, Vol. 76, Issue 5, pp. 537–552 [Abstract]
• Christopher L. Moss, Thomas W. Chung, Václav Čeřovský and František Tureček*
  Electron transfer dissociation of a melectin peptide: correlating the precursor ion structure with peptide backbone dissociations
  2011, Vol. 76, Issue 4, pp. 295–309 [Abstract]
• Akin Azizoglu*, Zuleyha Özer and Turgut Kiliç
  An experimental and theoretical study on siderol isolated from Sideritis species
  2011, Vol. 76, Issue 2, pp. 95–114 [Abstract]
• Drahomír Hnyk*, Josef Holub, Tomáš Jelínek, Jan Macháček and Michael G. S. Londesborough*
  Revisiting B₂₀H₁₆ by means of a joint computational/experimental NMR approach
  2010, Vol. 75, Issue 11, pp. 1115–1123 [Abstract]
• Weizhou Wang*, Yu Zhang and Baoming Ji
  The nature of the bond-length change upon molecule complexation
  2010, Vol. 75, Issue 3, pp. 243–256 [Abstract]
• Michał A. Dobrowolski, Jędrzej Kaniewski, Tadeusz M. Krygowski and Michał K. Cyrański*
  Acyclic versus cyclic π-electron delocalization. How is the substituent effect related to π-electron delocalization?
  2009, Vol. 74, Issue 1, pp. 115–129 [Abstract]
• Martin Lepšík, Martin Srnec, Drahomír Hnyk, Bohumír Grüner, Jaromír Plešek, Zdeněk Havlas and Lubomír Rulíšek*
  exo-Substituent effects in halogenated icosahedral (B₁₂H₁₂^2–) and octahedral (B₆H₆^2–) closo-borane skeletons: chemical reactivity studied by experimental and quantum chemical methods
  2009, Vol. 74, Issue 1, pp. 1–27 [Abstract]
• Libor Veis, Petr Čársky, Jiří Pittner and Josef Michl*
  Coupled Cluster Study of Polycyclopentanes: Structure and Properties of C₅H_2n, n = 0-4
  2008, Vol. 73, Issue 11, pp. 1525–1551 [Abstract]
• Alexander Yu. Sokolov, Nathan J. Stibrich and Henry F. Schaefer, III*
  BO₃ Molecular Structures: Examples of the Importance of Electron Correlation
  2008, Vol. 73, Issue 11, pp. 1495–1508 [Abstract]
• Ivana Antol*, Mirjana Eckert-Maksić, Milan Ončák, Petr Slavíček* and Hans Lischka*
  Photodissociation Pathways of Acetone Upon Excitation Into the 3s Rydberg State: Adiabatic Versus Diabatic Mechanism
  2008, Vol. 73, Issue 11, pp. 1475–1494 [Abstract]
• Michal Ilčin*, Vladimír Lukeš, Viliam Laurinc and Stanislav Biskupič
  Theoretical Study of the vdW Complex Cd···N₂
  2008, Vol. 73, Issue 10, pp. 1357–1371 [Abstract]
• Héctor Medel-Cobaxin*, Alexander Alijah and Alexander V. Turbiner
  About Non-Existence of the Molecular Ion H₃⁺⁺
  2008, Vol. 73, Issue 10, pp. 1271–1280 [Abstract]
• Jan Řezáč, Petr Jurečka, Kevin E. Riley, Jiří Černý, Haydee Valdes, Kristýna Pluháčková, Karel Berka, Tomáš Řezáč, Michal Pitoňák, Jiří Vondrášek and Pavel Hobza*
  Quantum Chemical Benchmark Energy and Geometry Database for Molecular Clusters and Complex Molecular Systems (www.begdb.com): A Users Manual and Examples
  2008, Vol. 73, Issue 10, pp. 1261–1270 [Abstract] [Full text pdf]
• Stepan Sklenak*, Jiří Dědeček, Chengbin Li, Fei Gao, Bavornpon Jansang, Bundet Boekfa, Blanka Wichterlová and Joachim Sauer
  Aluminum Siting in the ZSM-22 and Theta-1 Zeolites Revisited: A QM/MM Study
  2008, Vol. 73, Issue 6-7, pp. 909–920 [Abstract]
• Eva Pluhařová and Pavel Jungwirth*
  The Onset of Ion Solvation by ab initio Calculations: Comparison of Water and Methanol
  2008, Vol. 73, Issue 6-7, pp. 733–744 [Abstract]
• Stanislava Šoralová and Martin Breza*
  On the Structure of Tri- and Tetrahydroxolead(II) Complex Anions
  2008, Vol. 73, Issue 1, pp. 59–72 [Abstract]
• Zhivko A. Velkov*, Mikhail K. Kolev and Alia V. Tadjer
  Modeling and Statistical Analysis of DPPH Scavenging Activity of Phenolics
  2007, Vol. 72, Issue 11, pp. 1461–1471 [Abstract]
• Michal Ilčin, Vladimír Lukeš, Viliam Laurinc* and Stanislav Biskupič
  On the Viscosity and Physical Origin of Stability of Weakly Bound Complexes CdZn, HgZn and HgCd
  2007, Vol. 72, Issue 3, pp. 363–378 [Abstract]
• Ivan Černušák*, Martina Čukovičová, Alexandra A. Asiama, Susan K. Gregurick, Paul A. Hoover, Sarah C. Tsay and Joel F. Liebman*
  The Absolute Entropies of Alkali Metal Borides. Simple Patterns and High-Level Calculations
  2007, Vol. 72, Issue 2, pp. 269–277 [Abstract]
• Filip Holka, Pavel Neogrády, Miroslav Urban* and Josef Paldus
  Hartree-Fock Stability and Broken Symmetry Solutions of O^2- and S^2- Anions in External Confinement
  2007, Vol. 72, Issue 2, pp. 197–222 [Abstract]
• Michele L. Kimble, Albert W. Castleman, Jr.*, Jose U. Reveles and Shiv N. Khanna
  On the Magic Character of Al₆Au^-
  2007, Vol. 72, Issue 2, pp. 185–196 [Abstract]
• Justin M. Turney and Henry F. Schaefer, III*
  The Nearly Degenerate Triplet Electronic Ground State Isomers of Lithium Nitroxide
  2007, Vol. 72, Issue 2, pp. 129–152 [Abstract]
• Josef Paldus* and Xiangzhu Li
  Correction for Triples in Reduced Multireference Coupled-Cluster Approaches
  2007, Vol. 72, Issue 1, pp. 100–120 [Abstract]
• Hanka Sormova, Roberto Linguerri, Pavel Rosmus*, Jürgen Fabian and Najia Komiha
  On the Electronic States of S₄⁺ and S₄^- Isomers
  2007, Vol. 72, Issue 1, pp. 83–99 [Abstract]
• Wolfgang Förner* and Hassan M. Badawi
  Comparison of the Conformational Stability for Several Vinylhalomethanes and Silanes with Experiment Using MP2 Perturbation Theory and DFT
  2007, Vol. 72, Issue 1, pp. 15–50 [Abstract]
• Otto Exner* and Stanislav Böhm
  Analysis of the Ortho Effect: Basicity of 2-Substituted Benzonitriles
  2006, Vol. 71, Issue 8, pp. 1239–1255 [Abstract]
• Luc A. Vannier, Chunxiang Yao and František Tureček*
  2-Deoxyribose Radicals in the Gas Phase and Aqueous Solution. Transient Intermediates of Hydrogen Atom Abstraction from 2-Deoxyribofuranose
  2005, Vol. 70, Issue 11, pp. 1769–1786 [Abstract]
• Stanislav Böhm and Otto Exner*
  Estimation of Resonance Energy from Forced Nonplanar Conformations of Conjugated Molecules
  2005, Vol. 70, Issue 10, pp. 1577–1588 [Abstract]
• Petr Bouř
  Convergence Properties of the Normal Mode Optimization and Its Combination with Molecular Geometry Constraints
  2005, Vol. 70, Issue 9, pp. 1315–1340 [Abstract]
• Holger Meissner
  Assessment of the Direct Generalized Bloch Approach B0: Application to the Li and Be Atoms and the Molecules LiH, BeH, and the Phenolate Anion
  2005, Vol. 70, Issue 8, pp. 1272–1314 [Abstract]
• Ashok Kumar, B. L. Jhanwar and William J. Meath*
  Dipole Oscillator Strength Distributions and Properties for Methanol, Ethanol and Propan-1-ol and Related Dispersion Energies
  2005, Vol. 70, Issue 8, pp. 1196–1224 [Abstract]
• Alexander V. Turbiner*, Alexei B. Kaidalov and Juan Carlos López Vieyra
  Hydrogen Atom and One-Electron Molecular Systems in a Strong Magnetic Field: Are All of Them Alike
  2005, Vol. 70, Issue 8, pp. 1133–1156 [Abstract]
• Marcel Nooijen* and K. R. Shamasundar
  A Case Study of State-Specific and State-Averaged Brueckner Equation-of-Motion Coupled-Cluster Theory: The Ionic-Covalent Avoided Crossing in Lithium Fluoride
  2005, Vol. 70, Issue 8, pp. 1082–1108 [Abstract]
• Miroslav Medveď*, Ivan Černušák, Stanislav Kedžuch and Jozef Noga
  Electric Properties of Cyanoborane Isomers
  2005, Vol. 70, Issue 8, pp. 1055–1081 [Abstract]
• Vladimir V. Ivanov, Ludwik Adamowicz* and Dmitry I. Lyakh
  Multireference State-Specific Coupled-Cluster Theory and Multiconfigurationality Index. BH Dissociation
  2005, Vol. 70, Issue 7, pp. 1017–1033 [Abstract]
• Pavel Neogrády, Péter G. Szalay, Wolfgang P. Kraemer and Miroslav Urban*
  Coupled-Cluster Study of Spectroscopic Constants of the Alkali Metal Diatomics: Ground and the Singlet Excited States of Na₂, NaLi, NaK, and NaRb
  2005, Vol. 70, Issue 7, pp. 951–978 [Abstract]
• Jiří Fišer* and Rudolf Polák
  Electron Affinities of BN, NO and NF: Coupled Cluster and Multireference Configuration Interaction Calculations
  2005, Vol. 70, Issue 7, pp. 923–940 [Abstract]
• Masahiro Ehara, Mayumi Ishida and Hiroshi Nakatsuji*
  Theoretical Fine Spectroscopy with SAC-CI Method: Outer- and Inner-Valence Ionization Spectra of CO and N₂
  2005, Vol. 70, Issue 7, pp. 881–904 [Abstract]
• Nayana Vaval, Prashant Manohar and Sourav Pal*
  Electronic Spectra and Ionization Potentials of Halogen Oxides Using the Fock Space Coupled-Cluster Method
  2005, Vol. 70, Issue 7, pp. 851–863 [Abstract]
• Andrew G. Taube and Rodney J. Bartlett*
  Frozen Natural Orbitals: Systematic Basis Set Truncation for Coupled-Cluster Theory
  2005, Vol. 70, Issue 6, pp. 837–850 [Abstract]
• Qiong Luo, Qian Shu Li*, Yaoming Xie and Henry F. Schaefer*
  Radicals Derived from Guanine: Structures and Energetics
  2005, Vol. 70, Issue 6, pp. 826–836 [Abstract]
• Monika Musiał and Leszek Meissner*
  The Fock-Space Coupled-Cluster Method in the Calculation of Excited State Properties
  2005, Vol. 70, Issue 6, pp. 811–825 [Abstract]
• Vladimír Špirko
  Potential Energy Curve of N₂ in Its Ground Electronic State
  2005, Vol. 70, Issue 6, pp. 731–739 [Abstract]
• Wolfgang Förner
  Theoretical Study of Bipolaron Dynamics in Polyparaphenylene: II. Density Functional Theory (DFT) Calculations on Neutral Dimers and Semiempirical Hückel-Type Calculations on Neutral and Charged Model Chains
  2005, Vol. 70, Issue 6, pp. 689–730 [Abstract]
• Paul J. A. Ruttink
  On the Size Consistency of Multireference CEPA Methods
  2005, Vol. 70, Issue 5, pp. 638–656 [Abstract]
• Rudolf Zahradník, Martin Srnec and Zdeněk Havlas*
  Electronic Spectra of Conjugated Polyynes, Cumulenes and Related Systems: A Theoretical Study
  2005, Vol. 70, Issue 5, pp. 559–578 [Abstract]
• Camille Sandorfy
  The Site of Action of General Anesthetics - A Chemical Approach
  2005, Vol. 70, Issue 5, pp. 539–549 [Abstract]
• Stanislav Böhm and Otto Exner*
  Interaction of Polar Groups with a Bulky Hydrocarbon Residue: Polarizability and Steric Effects
  2005, Vol. 70, Issue 3, pp. 370–382 [Abstract]
• Kateřina Brudíková, Martin Breza* and Pavel Májek
  Conformational Influence on Deprotonation of Bis(methoxycarbimido)amine Ligand
  2005, Vol. 70, Issue 3, pp. 313–326 [Abstract]
• Kenneth B. Wiberg
  Substituent Effects on the Acidity of Weak Acids. 4. Anilinium Ions
  2004, Vol. 69, Issue 12, pp. 2183–2192 [Abstract]
• Esther Quintanilla, Juan Z. Dávalos, Rebeca Herrero, Pilar Jiménez, Ibon Alkorta and José-Luis M. Abboud*
  Protic Acidity of Some Aliphatic and Alicyclic Hydrocarbons in the Gas Phase and in Solution. An Empirical and Computational Link
  2004, Vol. 69, Issue 12, pp. 2134–2146 [Abstract]
• Martin Breza* and Stanislav Biskupič
  On the Structure of Boat-Shaped Hexalead(II) Cations with OH Bridges
  2004, Vol. 69, Issue 11, pp. 2055–2067 [Abstract]
• Martin Breza* and Stanislav Biskupič
  On the Structure of Tetralead(II) Complexes with OH Bridges
  2004, Vol. 69, Issue 11, pp. 2045–2054 [Abstract]
• Vladimír Proks* and Miroslav Holík
  Modeling Substituent-Dependence of the Twist and Shielding in a Series of 4-Substituted N-(4-Nitrobenzylidene)anilines
  2004, Vol. 69, Issue 8, pp. 1566–1576 [Abstract]
• Daniel Svozil*, Pavel Jungwirth and Zdeněk Havlas
  Electron Binding to Nucleic Acid Bases. Experimental and Theoretical Studies. A Review
  2004, Vol. 69, Issue 7, pp. 1395–1428 [Abstract]
• Jürgen Schatz
  Recent Application of ab initio Calculations on Calixarenes and Calixarene Complexes. A Review
  2004, Vol. 69, Issue 6, pp. 1169–1194 [Abstract]
• Stanislav Böhm and Otto Exner*
  Attenuation of the Substituent Effects Along the Aliphatic Chain
  2004, Vol. 69, Issue 5, pp. 984–995 [Abstract]
• Juraj Bernát, Eva Balentová, Pavol Kristian*, Ján Imrich, Erik Sedlák, Ivan Danihel, Stanislav Böhm, Naďa Prónayová, Kalevi Pihlaja and Karel D. Klika
  Methylation of Acridin-9-ylthioureas. Structure, Fluorescence and Biological Properties of Products
  2004, Vol. 69, Issue 4, pp. 833–849 [Abstract]
• B. Andes Hess, Jr.
  Formation of Ring A in the Biosynthesis of Hopanoids from Squalene. A Density Functional Study
  2004, Vol. 69, Issue 1, pp. 261–266 [Abstract]
• Juraj Raab, Andrej Antušek, Stanislav Biskupič and Miroslav Urban*
  A Coupled Cluster Study of van der Waals Interactions of the He Atom with CN, NO and O₂ Radicals
  2004, Vol. 69, Issue 1, pp. 189–212 [Abstract]
• Jiří Fišer*, Tomáš Boublík and Rudolf Polák
  Intermolecular Interactions in the (CO₂)₂, N₂-CO₂ and CO-CO₂ Complexes
  2004, Vol. 69, Issue 1, pp. 177–188 [Abstract]
• Veronika Horká, Svatopluk Civiš*, Vladimír Špirko and Kentarou Kawaguchi
  The Infrared Spectrum of CN in Its Ground Electronic State
  2004, Vol. 69, Issue 1, pp. 73–89 [Abstract]
• Danuta Michalska* and Rafał Wysokiński
  Molecular Structure and Bonding in Platinum-Picoline Anticancer Complex: Density Functional Study
  2004, Vol. 69, Issue 1, pp. 63–72 [Abstract]
• Yinghong Sheng and Jerzy Leszczynski*
  Theoretical Study of the Substituent and Solvent Effects on the Molecular Structures, Absorption and Emission Spectra of Open-Form Spiropyrans
  2004, Vol. 69, Issue 1, pp. 47–62 [Abstract]
• Dimitrios A. Pantazis, Athanassios C. Tsipis and Constantinos A. Tsipis*
  Theoretical Study on the Mechanism of Reaction of Ground-State Fe Atoms with Carbon Dioxide
  2004, Vol. 69, Issue 1, pp. 13–33 [Abstract]
• Martin Breza* and Stanislav Biskupič
  On the Stability of Hydroxo-Dilead(II) Complex Cations
  2003, Vol. 68, Issue 12, pp. 2377–2385 [Abstract]
• Ondrej Kyseľ*, György Juhász and Pavel Mach
  Theoretical Study of Solvent Effect on π-EDA Complexation I. SCF and DFT Calculations Within Polarized Continuum Model on TCNE-Benzene Complex
  2003, Vol. 68, Issue 12, pp. 2355–2376 [Abstract]
• Edyta Małolepsza* and Lucjan Piela
  Hardness and HOMO-LUMO Gap Probed by the Helium Atom Pushing the Molecular Surface of the First-Row Hydride Molecules
  2003, Vol. 68, Issue 12, pp. 2344–2354 [Abstract]
• Zdeněk Havlas*, Mojmír Kývala and Josef Michl
  Spin-Orbit Coupling in Biradicals. 4. Zero-Field Splitting in Triplet Nitrenes, Phosphinidenes, and Arsinidenes
  2003, Vol. 68, Issue 12, pp. 2335–2343 [Abstract]
• Robert Vianello and Zvonimir B. Maksić*
  A Combined ab initio and Density Functional Study of the Electronic Structure of Thymine and 2-Thiothymine Radicals
  2003, Vol. 68, Issue 12, pp. 2322–2334 [Abstract]
• Oscar Rey Puiggros, Jiří Pittner*, Petr Čársky*, Philipp Stampfuss and Wolfgang Wenzel
  Multireference Brillouin-Wigner Coupled Cluster Singles and Doubles (MRBWCCSD) and Multireference Doubles Configuration Interaction (MRD-CI) Calculations for the Bergman Cyclization Reaction
  2003, Vol. 68, Issue 12, pp. 2309–2321 [Abstract]
• Max Mühlhäuser*, Melanie Schnell and Sigrid D. Peyerimhoff
  The Importance of Photodissociative Trichloromethanol for Atmospheric Chemistry
  2003, Vol. 68, Issue 12, pp. 2297–2308 [Abstract]
• Jiří Šponer* and Pavel Hobza*
  Molecular Interactions of Nucleic Acid Bases. A Review of Quantum-Chemical Studies
  2003, Vol. 68, Issue 12, pp. 2231–2282 [Abstract]
• Jan Čejka, Bohumil Kratochvíl, Stanislav Böhm, Ivana Císařová, Ladislav Cvak and Alexandr Jegorov*
  Structural Study of Dopamine Agonist Lisuride
  2003, Vol. 68, Issue 11, pp. 2150–2158 [Abstract]
• Zdenek Chval and Miroslav Šíp*
  Transition States of Cisplatin Binding to Guanine and Adenine: ab initio Reactivity Study
  2003, Vol. 68, Issue 6, pp. 1105–1118 [Abstract]
• Pawel Rempala and Josef Michl*
  A Proposed Mechanism of [closo-CB₁₁H₁₂]^- Formation by Dichlorocarbene Insertion Into [nido-B₁₁H₁₄]^-. A Computational Study by Density Functional Theory
  2003, Vol. 68, Issue 3, pp. 644–662 [Abstract]
• Jacek Jakowski, Grzegorz Chałasiński*, Małgorzata M. Szczęśniak and Slawomir M. Cybulski
  Modeling of the Three-Body Effects in the Neutral Trimers in the Quartet State by ab initio Calculations. H₃, Na₃, and Na₂B
  2003, Vol. 68, Issue 3, pp. 587–626 [Abstract]
• Josef Paldus* and Xiangzhu Li
  Externally Corrected Coupled-Cluster Approaches: Energy versus Amplitude Corrected CCSD
  2003, Vol. 68, Issue 3, pp. 554–586 [Abstract]
• Yinghong Sheng and Jerzy Leszczynski*
  A Comprehensive Computational Study on OCH⁺-Rg (Rg = He, Ne, Ar, Kr, Xe) Complexes
  2003, Vol. 68, Issue 3, pp. 489–508 [Abstract]
• Małgorzata Jeziorska, Robert Bukowski, Wojciech Cencek, Michał Jaszuński, Bogumił Jeziorski* and Krzysztof Szalewicz
  On the Performance of Bond Functions and Basis Set Extrapolation Techniques in High-Accuracy Calculations of Interatomic Potentials. A Helium Dimer Study
  2003, Vol. 68, Issue 3, pp. 463–488 [Abstract]
• Silmar A. do Monte*, Michal Dallos, Thomas Müller and Hans Lischka*
  MR-CISD and MR-AQCC Calculation of Excited States of Malonaldehyde: Geometry Optimizations Using Analytical Energy Gradient Methods and a Systematic Investigation of Reference Configuration Sets
  2003, Vol. 68, Issue 3, pp. 447–462 [Abstract]
• Paraskevas Karipidis, Athanassios C. Tsipis and Constantinos A. Tsipis*
  Density Functional Study of the Electronic Structure and Related Properties of Pt(NO)/Pt(NO₂) Redox Couples
  2003, Vol. 68, Issue 3, pp. 423–446 [Abstract]
• Olaf Hübner and Joachim Sauer*
  Electronic States of Fe₂S^-/0/+
  2003, Vol. 68, Issue 2, pp. 405–422 [Abstract]
• Ioannis S. K. Kerkines and Aristides Mavridis*
  Electronic Structure and Bonding Nature of the Ground State Monocarbide Cations, ScC⁺, TiC⁺, VC⁺, and CrC⁺
  2003, Vol. 68, Issue 2, pp. 387–404 [Abstract]
• Henk J. A. Zweistra, Claire C. M. Samson and Wim Klopper*
  Similarity-Transformed Hamiltonians by Means of Gaussian-Damped Interelectronic Distances
  2003, Vol. 68, Issue 2, pp. 374–386 [Abstract]
• Pere Constans and Gustavo E. Scuseria*
  The Laplace Transform Perturbative Triples Correction Ansatz
  2003, Vol. 68, Issue 2, pp. 357–373 [Abstract]
• Jozef Noga* and Pierre Valiron
  Towards Universal R12 Consistent Basis Sets
  2003, Vol. 68, Issue 2, pp. 340–356 [Abstract]
• Björn O. Roos
  The Ground State Potential for the Chromium Dimer Revisited
  2003, Vol. 68, Issue 2, pp. 265–274 [Abstract]
• Ivan Černušák, Vladimir Kellö* and Andrzej J. Sadlej
  Standardized Medium-Size Basis Sets for Calculations of Molecular Electric Properties: Group IIIA
  2003, Vol. 68, Issue 2, pp. 211–239 [Abstract]
• Timothy J. Lee*, Christopher E. Dateo, Mercedes Rubio and Björn O. Roos
  An Accurate Quartic Force Field and Fundamental Frequencies for the Ozonide Anion: A Rare Positive Anharmonicity for the Antisymmetric Stretch
  2003, Vol. 68, Issue 1, pp. 189–201 [Abstract]
• Leszek Meissner* and JarosłaW Gryniaków
  Effective Hamiltonian and Intermediate Hamiltonian Formulations of the Fock-Space Coupled-Cluster Method
  2003, Vol. 68, Issue 1, pp. 105–138 [Abstract]
• Ivan Černušák*, Alena Zavažanová, Juraj Raab and Pavel Neogrády
  Group IIIa Hydrides XH₂ and XH₂^- (X = B, Al, Ga): Electron Affinities and Singlet-Triplet Splittings Revisited
  2003, Vol. 68, Issue 1, pp. 75–88 [Abstract]
• Peter Politzer*, Abraham F. Jalbout and Ping Jin
  Some Approximate Atomic and Molecular Energy Formulas
  2003, Vol. 68, Issue 1, pp. 61–74 [Abstract]
• Vladimír Lukeš, Viliam Laurinc*, Michal Ilčin and Stanislav Biskupič
  Ab initio Study of the Li-CO van der Waals Complex
  2003, Vol. 68, Issue 1, pp. 35–46 [Abstract]
• Cono Di Paola, Franco A. Gianturco*, Gerardo Delgado-Barrio, Salvador Miret-Artés and Pablo Villarreal
  The ⁴He Trimer: Structure and Energetics of a Very Unusual Molecule
  2003, Vol. 68, Issue 1, pp. 1–22 [Abstract]
• William R. Dolbier, Jr., Keith W. Palmer, Feng Tian, Piotr Fiedorow, Andrzej Zaganiaczyk and Henryk Koroniak*
  [3,3] Sigmatropic Rearrangement of Some Fluorinated 1,5-Hexadienes
  2002, Vol. 67, Issue 10, pp. 1517–1532 [Abstract]
• Takashi Yamazaki*, Tatsuro Ichige and Tomoya Kitazume
  Convenient Preparation of 2-Phenylethyl 3,3-Difluoro-2-methylpropionate
  2002, Vol. 67, Issue 10, pp. 1479–1485 [Abstract]
• Cyril Párkányi*, Christian Boniface, Jean-Jacques Aaron, Mihaela Bulaceanu-MacNair and Marwan Dakkouri
  Theoretical and Experimental Dipole Moments of Purines
  2002, Vol. 67, Issue 8, pp. 1109–1124 [Abstract]
• Piotr Kaszynski*, Serhii Pakhomov and Victor G. Young, Jr.
  Investigations of Electronic Interactions Between closo-Boranes and Triple-Bonded Substituents
  2002, Vol. 67, Issue 7, pp. 1061–1083 [Abstract]
• Eluvathingal D. Jemmis* and Elambalassery G. Jayasree
  The Relation Between Polyhedral Borane Sandwiches and Endohedral Complexes; the Electronic Structure and Stability of X@Y_mB_nH_n+m^q (X = He, Ne, Li, Be; Y = B, C, Si; m = 0-3; n = 12-9; q = -2 to +2), (C₂B₄H₆)₂X^q (X = Li, Al, Si; q = -3, -1, 0) and X₂@B₁₇H₁₇^q (X = He, Li; q = -2, 0)
  2002, Vol. 67, Issue 7, pp. 965–990 [Abstract]
• Drahomír Hnyk* and Josef Holub
  Two Forgotten Ten-Vertex arachno Triheteroboranes: arachno-5,6,9-C₂SB₇H₁₁ and arachno-5,6,9-C₃B₇H₁₃, Their Molecular Structure Determination by ab initio/NMR Approach and Synthesis of the Thiacarbaborane
  2002, Vol. 67, Issue 6, pp. 813–821 [Abstract]
• Michal Hušák, Bohumil Kratochvíl, Ivana Císařová, Ladislav Cvak, Alexandr Jegorov* and Stanislav Böhm
  Crystal Forms of Semisynthetic Ergot Alkaloid Terguride
  2002, Vol. 67, Issue 4, pp. 479–489 [Abstract]
• Otto Exner and Stanislav Böhm*
  Resonance Energy in Benzene Derivatives with a Variable Functional Group
  2001, Vol. 66, Issue 11, pp. 1623–1637 [Abstract]
• Drahomír Hnyk*, Václav Všetečka, Ladislav Drož and Otto Exner
  Charge Distribution Within 1,2-Dicarba-closo-dodecaborane: Dipole Moments of Its Phenyl Derivatives
  2001, Vol. 66, Issue 9, pp. 1375–1379 [Abstract]
• František Tureček
  Are There Two Different Geometric Isomers of the O=C=N=C=O Cation?
  2001, Vol. 66, Issue 7, pp. 1038–1046 [Abstract]
• Céline Léonard, Dietmar Panten, Pavel Rosmus*, Muriel Wyss and John P. Maier
  Theoretical Study of the A²Σ⁺-X²Π Transition of CCO^-
  2001, Vol. 66, Issue 7, pp. 983–990 [Abstract]
• Zdeněk Havlas* and Hans Bock
  Enhanced Long-Range Si···N Interactions in Organosilicon Cations. A Theoretical Study
  2001, Vol. 66, Issue 3, pp. 473–482 [Abstract]
• David A. Brown*, Laurence P. Cuffe, Geraldine M. Fitzpatrick, Noel J. Fitzpatrick, William K. Glass and Kara M. Herlihy
  Experimental and Theoretical Studies of Rotational Barriers in Aceto-, N-Methylaceto- and N-Phenylacetohydroxamic Acid
  2001, Vol. 66, Issue 1, pp. 99–108 [Abstract]
• Ján Micanko, Stanislav Biskupič* and Martina Bittererová
  Correlation, Relativistic and Adiabatic Corrections to the Ground State Potential Curve of the Hydrogen Molecule
  2000, Vol. 65, Issue 9, pp. 1387–1393 [Abstract]
• Petr Bouř* and Vladimír Král
  Modelling of DNA Complexes with Distamycin Analogues Using an ab initio Continuum Solvent Model
  2000, Vol. 65, Issue 5, pp. 631–643 [Abstract]
• František Tureček
  Franck-Condon Dominated Chemistry. Formation and Dissociations of the Dimethylhydroxysulfuranyl Radical
  2000, Vol. 65, Issue 4, pp. 455–476 [Abstract]
• Tadeusz M. Krygowski*, Beata Stępień, Romana Anulewicz-Ostrowska, Michał K. Cyrański, Sławomir J. Grabowski, Zbigniew Rozwadowski and Teresa Dziembowska
  Crystal and Molecular Structure of N-(3,5-Dichloro-2-hydroxybenzylidene)- and N-(2-Hydroxy-3-methoxybenzylidene)aniline Oxides. Delocalisation in the Spacer of the Intramolecular H-Bond and the Problem of Quasi-Aromaticity
  1999, Vol. 64, Issue 11, pp. 1797–1806 [Abstract]
• Tatyana N. Gribanova, Ruslan M. Minyaev* and Vladimir I. Minkin*
  Planar Tetracoordinate Carbon in Organoboron Compounds: ab initio Computational Study
  1999, Vol. 64, Issue 11, pp. 1780–1789 [Abstract]
• Jiří Šibor, Dalimil Žůrek, Radek Marek, Michal Kutý, Otakar Humpa, Jaromír Marek and Pavel Pazdera*
  2-(3-Acylselenoureido)benzonitriles and 2-(3-Acylselenoureido)thiophene-3-carbonitriles. Preparation, Structure Elucidation, Cyclization and Retrocyclization Reactions
  1999, Vol. 64, Issue 10, pp. 1673–1695 [Abstract]
• Štefan Varga, Pavel Mach and Ladislav Turi Nagy*
  Solvation Effects of Complex Anions in Cryolite Melt
  1999, Vol. 64, Issue 9, pp. 1385–1392 [Abstract]
• Drahomír Hnyk*, Matthias Hofmann and Paul von Ragué Schleyer
  4,6-Dicarba-8-thia-arachno-nonaborane(10) Revisited. Theoretical Refinement of Its Structure
  1999, Vol. 64, Issue 6, pp. 993–1000 [Abstract]
• Hai-Jun Yao, Chun-Hua hu, Jie Sun, Ruo-Shui Jin, Pei-Ju Zheng, Jonathan Bould, Robert Greatrex, John D. Kennedy*, Daniel L. Ormsby and Mark Thornton-Pett
  Isolation and Structure of [(PPh₃)₃(PPh₂)₂Pd₄B₂₀H₁₆]. A Possible Prognostic for New Globular Borane-Based Cluster Architectures
  1999, Vol. 64, Issue 6, pp. 927–937 [Abstract]
• Alexandra M. Shedlow and Larry G. Sneddon*
  Synthesis of the New 2-Alkyl-nido-2,7,10-C₃B₈H₁₁ Tricarbaborane by Protonation of [7-Alkyl-nido-7,8,10-C₃B₈H₁₀]^-: A Reversible Cage-Carbon Rearrangement
  1999, Vol. 64, Issue 5, pp. 865–882 [Abstract]
• Golam Rasul* and Robert E. Williams
  The "Cyclohexane-Like" Structure of (MeOBF₂)₃ and Other Species Arising from Mixing (MeO)₃B and BF₃. An ab initio/IGLO/NMR Investigation
  1999, Vol. 64, Issue 5, pp. 847–855 [Abstract]
• Pavel Vlček, Zdeněk Havlas* and Zdeněk Pavlíček
  Are 1,4-Dihydropyrazines Antiaromatic? Ab initio Study of 1,4-Dihydropyrazines and Their Tetrahydro Derivatives
  1999, Vol. 64, Issue 4, pp. 633–648 [Abstract]
• Yoshiaki Kamano, Ayano Kotake, Toshihiko Nogawa, Hirohumi Hashima, Machiko Tozawa, Hiroshi Morita, Koichi Takeya, Hideji Itokawa, Ichiro Matsuo, Yoshitatsu Ichihara, Pavel Drašar and George R. Pettit
  Conformational Preference of Two Toad Poison Bufadienolides, Cinobufagin and Bufotalin
  1998, Vol. 63, Issue 10, pp. 1663–1670 [Abstract]
• Grzegorz Chałasiński, Jacek Klos, Slawomir M. Cybulski and Małgorzata M. Szczęśniak
  From Intermolecular Interactions to Incipient Chemical Bond
  1998, Vol. 63, Issue 9, pp. 1473–1484 [Abstract]
• 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⁺
  1998, Vol. 63, Issue 9, pp. 1431–1446 [Abstract]
• Miroslav Urban, Pavel Neogrády, Juraj Raab and Geerd H. F. Diercksen
  Accuracy Assessment of the ROHF-CCSD(T) Calculationsof Dipole Moments of Small Radicals
  1998, Vol. 63, Issue 9, pp. 1409–1430 [Abstract]
• 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
  1998, Vol. 63, Issue 9, pp. 1394–1408 [Abstract]
• Xiangzhu Li and Josef Paldus
  Singlet-Triplet Splitting in Methylene: An Accurate Description of Dynamic and Nondynamic Correlation by Reduced Multireference Coupled Cluster Method
  1998, Vol. 63, Issue 9, pp. 1381–1393 [Abstract]
• Pavel Hobza and Zdeněk Havlas
  Counterpoise-Corrected Potential Energy Surfaces of Simple Hydrogen-Bonded Systems
  1998, Vol. 63, Issue 9, pp. 1343–1354 [Abstract]
• 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
  1998, Vol. 63, Issue 9, pp. 1329–1342 [Abstract]
• Dana Nachtigallová, Petr Slavíček, Petr Nachtigall and Pavel Jungwirth
  Water Photolysis in Rare Gas Environment: The CASPT2 Excited State H₂O(A)-Ar Potential
  1998, Vol. 63, Issue 9, pp. 1321–1328 [Abstract]
• 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
  1998, Vol. 63, Issue 9, pp. 1309–1320 [Abstract]
• Benoît Champagne, Thierry Legrand, Eric A. Perpete, Olivier Quinet and Jean-Marie André
  Ab initio Hartree-Fock Investigation of π-Conjugated Compounds Presenting Large β^v/β^e Ratio: Merocyanines
  1998, Vol. 63, Issue 9, pp. 1295–1308 [Abstract]
• Zdeněk Havlas and Hans Bock
  Bare Molecular Anions of Unsaturated Hydrocarbons: Density Functional Charge and Spin Distributions Based on Their Single Crystal Structures
  1998, Vol. 63, Issue 8, pp. 1245–1263 [Abstract]
• Cordula Rauwolf, Achim Mehlhorn and Jürgen Fabian
  Binding Energies of Organic Charge-Transfer Complexes Calculated by First-Principles Methods
  1998, Vol. 63, Issue 8, pp. 1223–1244 [Abstract]
• Jozef Mášik, Pavel Mach, Ján Urban, Martin Polášek, Peter Babinec and Ivan Hubač
  Single-Root Multireference Brillouin-Wigner Coupled-Cluster Theory. Rotational Barrier of the Ethylene Molecule
  1998, Vol. 63, Issue 8, pp. 1213–1222 [Abstract]
• Dana Nachtigallová, Markéta Davidová and Petr Nachtigall
  Reliability of DFT Methods for Description of Cu Sites and Their Interaction with NO in Zeolites
  1998, Vol. 63, Issue 8, pp. 1202–1212 [Abstract]
• Gerold Steinebrunner, Anthony J. Dyson, Barbara Kirchner and Hanspeter Huber
  Ab initio Calculation of Transport Properties of Supercritical Carbon Dioxide
  1998, Vol. 63, Issue 8, pp. 1177–1186 [Abstract]
• Juliusz G. Radziszewski, Piotr Kaszynski, Anders Friderichsen and Jens Abildgaard
  Bent Cyclopenta-2,4-dienylideneketene: Spectroscopic and ab initio Study of Reactive Intermediate
  1998, Vol. 63, Issue 8, pp. 1094–1106 [Abstract]
• Petr Bouř, Vladimír Baumruk and Jana Hanzlíková
  Measurement and Calculation of the Raman Optical Activity of α-Pinene and trans-Pinane
  1997, Vol. 62, Issue 9, pp. 1384–1395 [Abstract]

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