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There are 3863 results for: content related to: Variationally determined electronic states for the theoretical analysis of intramolecular interaction. II. Qualitative nature of the P[BOND]O bond in phosphine oxides

  1. Graphical approach to analyzing DNA sequences

    Journal of Computational Chemistry

    Volume 26, Issue 14, 15 November 2005, Pages: 1519–1523, Bo Liao and Kequan Ding

    Article first published online : 17 AUG 2005, DOI: 10.1002/jcc.20287

  2. Structural, electronic, bonding, magnetic, and optical properties of bimetallic [RunAum]0/+ (n + m ≤ 3) clusters

    Journal of Computational Chemistry

    Volume 31, Issue 16, December 2010, Pages: 2836–2852, Dimitrios N. Garbounis, Athanassios C. Tsipis and Constantinos A. Tsipis

    Article first published online : 31 MAY 2010, DOI: 10.1002/jcc.21575

  3. Periodic local MP2 method for the study of electronic correlation in crystals: Theory and preliminary applications

    Journal of Computational Chemistry

    Volume 29, Issue 13, October 2008, Pages: 2113–2124, Cesare Pisani, Lorenzo Maschio, Silvia Casassa, Migen Halo, Martin Schütz and Denis Usvyat

    Article first published online : 12 MAY 2008, DOI: 10.1002/jcc.20975

  4. The structure and chemical bonding in the N2[BOND]CuX and N2···XCu (X = F, Cl, Br) systems studied by means of the molecular orbital and Quantum Chemical Topology methods

    Journal of Computational Chemistry

    Volume 29, Issue 16, December 2008, Pages: 2677–2692, Karolina Kisowska, Slawomir Berski and Zdzislaw Latajka

    Article first published online : 16 MAY 2008, DOI: 10.1002/jcc.21010

  5. Understanding the ring current effects on magnetic shielding of hydrogen and carbon nuclei in naphthalene and anthracene

    Journal of Computational Chemistry

    Volume 30, Issue 4, March 2009, Pages: 551–564, Inmaculada Garíca Cuesta, Alfredo Sánchez De Merás, Stefano Pelloni and Paolo Lazzeretti

    Article first published online : 18 AUG 2008, DOI: 10.1002/jcc.21083

  6. Performance of six functionals (LDA, PBE, PBESOL, B3LYP, PBE0, and WC1LYP) in the simulation of vibrational and dielectric properties of crystalline compounds. The case of forsterite Mg2SiO4

    Journal of Computational Chemistry

    Volume 32, Issue 9, 15 July 2011, Pages: 1775–1784, M. De La Pierre, R. Orlando, L. Maschio, K. Doll, P. Ugliengo and R. Dovesi

    Article first published online : 5 APR 2011, DOI: 10.1002/jcc.21750

  7. On the structure of the inverse kinematics map of a fragment of protein backbone

    Journal of Computational Chemistry

    Volume 29, Issue 1, 15 January 2008, Pages: 50–68, R. J. Milgram, Guanfeng Liu and J. C. Latombe

    Article first published online : 24 MAY 2007, DOI: 10.1002/jcc.20755

  8. Calculation of binding free energies of inhibitors to plasmepsin II

    Journal of Computational Chemistry

    Volume 32, Issue 9, 15 July 2011, Pages: 1801–1812, Denise Steiner, Chris Oostenbrink, François Diederich, Martina Zürcher and Wilfred F. van Gunsteren

    Article first published online : 12 APR 2011, DOI: 10.1002/jcc.21761

  9. Efficient electronic integrals and their generalized derivatives for object oriented implementations of electronic structure calculations

    Journal of Computational Chemistry

    Volume 29, Issue 16, December 2008, Pages: 2722–2736, N. Flocke and V. Lotrich

    Article first published online : 21 MAY 2008, DOI: 10.1002/jcc.21018

  10. Combining a polarizable force-field and a coarse-grained polarizable solvent model. II. Accounting for hydrophobic effects

    Journal of Computational Chemistry

    Volume 32, Issue 12, September 2011, Pages: 2664–2678, Michel Masella, Daniel Borgis and Philippe Cuniasse

    Article first published online : 6 JUN 2011, DOI: 10.1002/jcc.21846

  11. Franck–Condon simulation of the photoelectron spectrum of AsCl2 and the photodetachment spectrum of AsClmath image employing UCCSD(T)-F12a potential energy functions: IE and EA of AsCl2

    Journal of Computational Chemistry

    Volume 32, Issue 8, June 2011, Pages: 1648–1660, Daniel K. W. Mok, Edmond P. F. Lee, Foo-Tim Chau and John M. Dyke

    Article first published online : 15 FEB 2011, DOI: 10.1002/jcc.21743

  12. Multigrid solver for the reference interaction site model of molecular liquids theory

    Journal of Computational Chemistry

    Volume 32, Issue 9, 15 July 2011, Pages: 1982–1992, Volodymyr P. Sergiievskyi, Wolfgang Hackbusch and Maxim V. Fedorov

    Article first published online : 31 MAR 2011, DOI: 10.1002/jcc.21783

  13. Further insights in the ability of classical nonadditive potentials to model actinide ion–water interactions

    Journal of Computational Chemistry

    Volume 34, Issue 9, 5 April 2013, Pages: 707–719, Florent Réal, Michael Trumm, Bernd Schimmelpfennig, Michel Masella and Valérie Vallet

    Article first published online : 12 DEC 2012, DOI: 10.1002/jcc.23184

  14. A comparative study of molecular dynamics in Cartesian and in internal coordinates: Dynamical instability in the latter caused by nonlinearity of the equations of motion

    Journal of Computational Chemistry

    Volume 28, Issue 6, 30 April 2007, Pages: 1107–1118, Sang-Ho Lee, Kim Palmo and Samuel Krimm

    Article first published online : 5 FEB 2007, DOI: 10.1002/jcc.20627

  15. The reaction mechanism of iron and manganese superoxide dismutases studied by theoretical calculations

    Journal of Computational Chemistry

    Volume 27, Issue 12, September 2006, Pages: 1398–1414, Lubomír Rulíšek, Kasper P. Jensen, Kristoffer Lundgren and Ulf Ryde

    Article first published online : 26 JUN 2006, DOI: 10.1002/jcc.20450

  16. Steric effects on alkyl cation affinities of maingroup-element hydrides

    Journal of Computational Chemistry

    Volume 32, Issue 4, March 2011, Pages: 681–688, Juan M. Ruiz, R. Joshua Mulder, Célia Fonseca Guerra and F. Matthias Bickelhaupt

    Article first published online : 29 SEP 2010, DOI: 10.1002/jcc.21673

  17. Efficient implementation of restricted active space configuration interaction with the hole and particle approximation

    Journal of Computational Chemistry

    Volume 34, Issue 9, 5 April 2013, Pages: 720–730, David Casanova

    Article first published online : 7 DEC 2012, DOI: 10.1002/jcc.23188

  18. Ab initio investigation on the ion-associated species and process in Mg(NO3)2 solution

    Journal of Computational Chemistry

    Volume 31, Issue 15, 30 November 2010, Pages: 2772–2782, Hao Zhang and Yun-Hong Zhang

    Article first published online : 31 MAY 2010, DOI: 10.1002/jcc.21570

  19. On the quality of the hardness kernel and the Fukui function to evaluate the global hardness

    Journal of Computational Chemistry

    Volume 28, Issue 2, 30 January 2007, Pages: 574–583, Miquel Torrent-Sucarrat, Pedro Salvador, Paul Geerlings and Miquel Solà

    Article first published online : 21 DEC 2006, DOI: 10.1002/jcc.20535

  20. Atomic forces for geometry-dependent point multipole and Gaussian multipole models

    Journal of Computational Chemistry

    Volume 31, Issue 15, 30 November 2010, Pages: 2702–2713, Dennis M. Elking, Lalith Perera, Robert Duke, Thomas Darden and Lee G. Pedersen

    Article first published online : 17 MAY 2010, DOI: 10.1002/jcc.21563