Collection of Czechoslovak Chemical Communications - digital archive 

CCCC > Archive > Keywords > Quantum chemistry

Quantum chemistry

• Ricardo Ugarte, Guillermo Salgado* and Luis Basáez
  A theoretical study of the nitration of eugenol with the nitronium ion
  2011, Vol. 76, Issue 12, pp. 1529–1548 [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]
• 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]
• István Mayer
  Some Formal Aspects of the Theory of Intermolecular Interactions and of the BSSE Problem
  2008, Vol. 73, Issue 11, pp. 1391–1414 [Abstract]
• Katarína Mečiarová, Laurent Cantrel and Ivan Černušák*
  Thermodynamic Data of Iodine Reactions Calculated by Quantum Chemistry. Training Set of Molecules
  2008, Vol. 73, Issue 10, pp. 1340–1356 [Abstract]
• Vladimír Tichý and Lubomír Skála*
  Analytic Energies and Wave Functions of Two-Dimensional Schrödinger Equation: Two-Dimensional Fourth-Order Polynomial Potential
  2008, Vol. 73, Issue 10, pp. 1327–1339 [Abstract]
• Maurice R. Kibler
  Generalized Spin Bases for Quantum Chemistry and Quantum Information
  2008, Vol. 73, Issue 10, pp. 1281–1298 [Abstract]
• Milan Uhlár and Ivan Černušák*
  Gas-Phase Clustering of NO⁺ with H₂S and H₂O
  2007, Vol. 72, Issue 8, pp. 1122–1138 [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]
• Roy McWeeny
  The Quantum Mechanics of Cohesion
  2007, Vol. 72, Issue 2, pp. 252–268 [Abstract]
• Alexander V. Turbiner* and Nicolais L. Guevara
  A Note About the Ground State of the Hydrogen Molecule
  2007, Vol. 72, Issue 2, pp. 164–170 [Abstract]
• Zhivko A. Velkov*, Yasen Zh. Velkov, Alia V. Tadjer and Ivanka G. Stankova
  Quantum-Chemical Investigations of 5-Bromo-2'-Deoxyuridine Derivatives with Antiviral Activity
  2006, Vol. 71, Issue 5, pp. 691–697 [Abstract]
• Ernst Joachim Weniger
  The Spherical Tensor Gradient Operator
  2005, Vol. 70, Issue 8, pp. 1225–1271 [Abstract]
• Robert Moszynski, Piotr S. Żuchowski and Bogumił Jeziorski*
  Time-Independent Coupled-Cluster Theory of the Polarization Propagator
  2005, Vol. 70, Issue 8, pp. 1109–1132 [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]
• Nemanja Sovic and James D. Talman*
  Numerical Methods for the Evaluation of the Löwdin α-Function
  2005, Vol. 70, Issue 8, pp. 1035–1054 [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]
• Leszek Z. Stolarczyk
  The Hodge Operator in Fermionic Fock Space
  2005, Vol. 70, Issue 7, pp. 979–1016 [Abstract]
• Eugene S. Kryachko
  Notes on the Riccati Equation
  2005, Vol. 70, Issue 7, pp. 941–950 [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]
• Jacek Karwowski* and Lech Cyrnek
  A Class of Exactly Solvable Schrödinger Equations
  2005, Vol. 70, Issue 7, pp. 864–880 [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]
• 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]
• Maurice R. Kibler
  Representation Theory and Wigner-Racah Algebra of the SU(2) Group in a Noncanonical Basis
  2005, Vol. 70, Issue 6, pp. 771–796 [Abstract]
• Hujun Shen, Harris J. Silverstone* and Gabriel Álvarez
  On the Bidirectionality of the JWKB Connection Formula at a Linear Turning Point
  2005, Vol. 70, Issue 6, pp. 740–754 [Abstract]
• Andrzej J. Sadlej
  Infinite-Order Regular Approximation by the Metric Perturbation
  2005, Vol. 70, Issue 5, pp. 677–688 [Abstract]
• Brian Sutcliffe
  Permutational Symmetry and Molecular Structure Calculations
  2005, Vol. 70, Issue 5, pp. 657–676 [Abstract]
• Paul J. A. Ruttink
  On the Size Consistency of Multireference CEPA Methods
  2005, Vol. 70, Issue 5, pp. 638–656 [Abstract]
• Jack Simons
  Equations of Motion Theory for Electron Affinities
  2005, Vol. 70, Issue 5, pp. 579–604 [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]
• Telhat Özdogan
  Evaluation of Two-Center Overlap Integrals Over Slater-Type Orbitals Using Fourier Transform Convolution Theorem
  2004, Vol. 69, Issue 2, pp. 279–291 [Abstract]
• Michał Przybytek, Konrad Patkowski and Bogumił Jeziorski*
  Convergence Behavior of Symmetry-Adapted Perturbation Expansions for Excited States. A Model Study of Interactions Involving a Triplet Helium Atom
  2004, Vol. 69, Issue 1, pp. 141–176 [Abstract]
• Peter R. Surján* and Ágnes Szabados
  Convergence Enhancement in Perturbation Theory
  2004, Vol. 69, Issue 1, pp. 105–120 [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 Kučera and Petr Nachtigall*
  Theoretical Study of Pyrrole Interaction with Alkali Metal Exchanged Zeolites: Investigation of the Reliability of Cluster and Periodic Models
  2003, Vol. 68, Issue 10, pp. 1848–1860 [Abstract]
• Peter R. Surján*, Dóra Kőhalmi and Ágnes Szabados
  Optimized Quasiparticle Energies in Many-Body Perturbation Theory
  2003, Vol. 68, Issue 2, pp. 331–339 [Abstract]
• Antonio Laganà*, Stefano Crocchianti, Noelia Faginas Lago, Leonardo Pacifici and Gianni Ferraro
  A Nonorthogonal Coordinate Approach to Atom-Diatom Parallel Reactive Scattering Calculations
  2003, Vol. 68, Issue 2, pp. 307–330 [Abstract]
• Grzegorz Pestka and Jacek Karwowski*
  Dirac-Coulomb Hamiltonian in N-Electron Model Spaces
  2003, Vol. 68, Issue 2, pp. 275–294 [Abstract]
• Jesus R. Flores, Karol Jankowski* and Romuald Słupski
  Application of MP2 Results in Comparative Studies of Semiempirical Ground-State Energies of Large Atoms
  2003, Vol. 68, Issue 2, pp. 240–252 [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]
• Holger Meissner and Josef Paldus
  Analytic Energy Derivatives for the Direct Iterative Approach to the Generalized Bloch Equation
  2001, Vol. 66, Issue 8, pp. 1164–1190 [Abstract]
• Long Cai and Břetislav Friedrich*
  Recurring Molecular Alignment Induced by Pulsed Nonresonant Laser Fields
  2001, Vol. 66, Issue 7, pp. 991–1004 [Abstract]
• Fredrik Lake, Lars Hagberg, Mats Svensson and Christina Moberg*
  C₃-Symmetric Azaphosphatranes
  2000, Vol. 65, Issue 4, pp. 570–576 [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]
• Pavel Hobza and Zdeněk Havlas
  Counterpoise-Corrected Potential Energy Surfaces of Simple Hydrogen-Bonded Systems
  1998, Vol. 63, Issue 9, pp. 1343–1354 [Abstract]
• Petr Čársky and Tomáš Reschel
  Evaluation of Molecular Integrals in a Mixed Gaussian and Plane-Wave Basis by Means of the Faddeeva Function and Its Derivatives
  1998, Vol. 63, Issue 8, pp. 1264–1284 [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]
• Jaroslav Zamastil, Lubomír Skála, Petr Pančoška and Oldřich Bílek
  New Approach to the Theory of Circular Dichroism
  1998, Vol. 63, Issue 8, pp. 1187–1201 [Abstract]
• Jan Dvořák and Lubomír Skála
  Analytical Solutions of the Schrödinger Equation. Ground State Energies and Wave Functions
  1998, Vol. 63, Issue 8, pp. 1161–1176 [Abstract]
• Jaroslav Kříž, Jiří Dybal and Zdeňka Sedláková
  NMR and AM1 Quantum Chemical Study of the Regioselectivity of the Reaction of 2-Hydroxyethyl Methacrylate with 3-Nitrophthalic Anhydride
  1997, Vol. 62, Issue 1, pp. 69–82 [Abstract]

Copyright © 1997–2024 Institute of Organic Chemistry and Biochemistry