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There are 7403 results for: content related to: Implementation of renormalized excitonic method at ab initio level

  1. 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

  2. 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

  3. Effects of spin-orbit coupling on magnetic properties of discrete and extended magnetic systems

    Journal of Computational Chemistry

    Volume 29, Issue 13, October 2008, Pages: 2187–2209, Dadi Dai, Hongjun Xiang and Myung-Hwan Whangbo

    Article first published online : 16 MAY 2008, DOI: 10.1002/jcc.21011

  4. You have free access to this content
    The MP2-F12 method in the TURBOMOLE program package

    Journal of Computational Chemistry

    Volume 32, Issue 11, August 2011, Pages: 2492–2513, Rafał A. Bachorz, Florian A. Bischoff, Andreas Glöß, Christof Hättig, Sebastian Höfener, Wim Klopper and David P. Tew

    Article first published online : 17 MAY 2011, DOI: 10.1002/jcc.21825

  5. Discrepancy in the near-solute electric dipole moment calculated from the electric field

    Journal of Computational Chemistry

    Volume 32, Issue 13, October 2011, Pages: 2783–2799, Pei-Kun Yang

    Article first published online : 30 JUN 2011, DOI: 10.1002/jcc.21858

  6. 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

  7. Gradients for configuration interaction energies with spin-orbit coupling in a semiempirical framework

    Journal of Computational Chemistry

    Volume 32, Issue 12, September 2011, Pages: 2690–2696, Giovanni Granucci and Maurizio Persico

    Article first published online : 6 JUN 2011, DOI: 10.1002/jcc.21850

  8. Rotamer optimization for protein design through MAP estimation and problem-size reduction

    Journal of Computational Chemistry

    Volume 30, Issue 12, September 2009, Pages: 1923–1945, Eun-Jong Hong, Shaun M. Lippow, Bruce Tidor and Tomás Lozano-Pérez

    Article first published online : 2 JAN 2009, DOI: 10.1002/jcc.21188

  9. Hemath image molecular ion in a strong time-dependent magnetic field: A current-density functional study

    Journal of Computational Chemistry

    Volume 32, Issue 11, August 2011, Pages: 2404–2413, Vikas

    Article first published online : 19 MAY 2011, DOI: 10.1002/jcc.21822

  10. On the direct calculation of the free energy of quantization for molecular systems in the condensed phase

    Journal of Computational Chemistry

    Volume 30, Issue 4, March 2009, Pages: 514–523, Daan P. Geerke, Sandra Luber, Koni H. Marti and Wilfred F. Van Gunsteren

    Article first published online : 5 AUG 2008, DOI: 10.1002/jcc.21070

  11. Electron localization and delocalization indices for solids

    Journal of Computational Chemistry

    Volume 32, Issue 10, 30 July 2011, Pages: 2064–2076, Alexey I. Baranov and Miroslav Kohout

    Article first published online : 29 APR 2011, DOI: 10.1002/jcc.21784

  12. You have free access to this content
    New functionalities in the GROMOS biomolecular simulation software

    Journal of Computational Chemistry

    Volume 33, Issue 3, 30 January 2012, Pages: 340–353, Anna-Pitschna E. Kunz, Jane R. Allison, Daan P. Geerke, Bruno A. C. Horta, Philippe H. Hünenberger, Sereina Riniker, Nathan Schmid and Wilfred F. van Gunsteren

    Article first published online : 11 NOV 2011, DOI: 10.1002/jcc.21954

  13. A self-consistent Hirshfeld method for the atom in the molecule based on minimization of information loss

    Journal of Computational Chemistry

    Volume 32, Issue 8, June 2011, Pages: 1561–1567, Dieter Ghillemijn, Patrick Bultinck, Dimitri Van Neck and Paul W. Ayers

    Article first published online : 15 FEB 2011, DOI: 10.1002/jcc.21734

  14. A finite field method for calculating molecular polarizability tensors for arbitrary multipole rank

    Journal of Computational Chemistry

    Volume 32, Issue 15, 30 November 2011, Pages: 3283–3295, Dennis M. Elking, Lalith Perera, Robert Duke, Thomas Darden and Lee G. Pedersen

    Article first published online : 31 AUG 2011, DOI: 10.1002/jcc.21914

  15. Using the local elevation method to construct optimized umbrella sampling potentials: Calculation of the relative free energies and interconversion barriers of glucopyranose ring conformers in water

    Journal of Computational Chemistry

    Volume 31, Issue 1, 15 January 2010, Pages: 1–23, Halvor S. Hansen and Philippe H. Hünenberger

    Article first published online : 1 MAY 2009, DOI: 10.1002/jcc.21253

  16. Symmetry measures of the electron density

    Journal of Computational Chemistry

    Volume 31, Issue 13, October 2010, Pages: 2389–2404, David Casanova, Pere Alemany and Santiago Alvarez

    Article first published online : 21 APR 2010, DOI: 10.1002/jcc.21532

  17. 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

  18. Fast density matrix-based partitioning of the energy over the atoms in a molecule consistent with the hirshfeld-I partitioning of the electron density

    Journal of Computational Chemistry

    Volume 32, Issue 16, December 2011, Pages: 3485–3496, Diederik Vanfleteren, Dieter Ghillemijn, Dimitri Van Neck, Patrick Bultinck, Michel Waroquier and Paul W. Ayers

    Article first published online : 15 SEP 2011, DOI: 10.1002/jcc.21933

  19. A generalized higher order kernel energy approximation method

    Journal of Computational Chemistry

    Volume 31, Issue 16, December 2010, Pages: 2889–2899, Stewart N. Weiss, Lulu Huang and Lou Massa

    Article first published online : 16 JUN 2010, DOI: 10.1002/jcc.21584

  20. Polymer conformations in internal (polyspherical) coordinates

    Journal of Computational Chemistry

    Volume 31, Issue 9, 15 July 2010, Pages: 1873–1881, Janne Pesonen and Krister O. E. Henriksson

    Article first published online : 15 JAN 2010, DOI: 10.1002/jcc.21474