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There are 8601 results for: content related to: Path-integral calculations of heavy atom kinetic isotope effects in condensed phase reactions using higher-order trotter factorizations

  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

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    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

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    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

  7. Numerical examination of the extended phase-space volume-preserving integrator by the Nosé-Hoover molecular dynamics equations

    Journal of Computational Chemistry

    Volume 30, Issue 12, September 2009, Pages: 1799–1815, Séverine Queyroy, Haruki Nakamura and Ikuo Fukuda

    Article first published online : 17 DEC 2008, DOI: 10.1002/jcc.21181

  8. 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

  9. 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

  10. Commentaries on quantum similarity (1): Density gradient quantum similarity

    Journal of Computational Chemistry

    Volume 31, Issue 11, August 2010, Pages: 2195–2212, Ramon Carbó-Dorca and Luz Dary Mercado

    Article first published online : 24 MAR 2010, DOI: 10.1002/jcc.21510

  11. Transition state theory with Tsallis statistics

    Journal of Computational Chemistry

    Volume 31, Issue 3, February 2010, Pages: 573–585, Wolfgang Quapp and Alraune Zech

    Article first published online : 15 JUN 2009, DOI: 10.1002/jcc.21349

  12. A first-order system least-squares finite element method for the Poisson-Boltzmann equation

    Journal of Computational Chemistry

    Volume 31, Issue 8, June 2010, Pages: 1625–1635, Stephen D. Bond, Jehanzeb Hameed Chaudhry, Eric C. Cyr and Luke N. Olson

    Article first published online : 11 NOV 2009, DOI: 10.1002/jcc.21446

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    Geometric measures of large biomolecules: Surface, volume, and pockets

    Journal of Computational Chemistry

    Volume 32, Issue 14, 15 November 2011, Pages: 3023–3038, Paul Mach and Patrice Koehl

    Article first published online : 8 AUG 2011, DOI: 10.1002/jcc.21884

  14. 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

  15. An efficient algorithm for energy gradients and orbital optimization in valence bond theory

    Journal of Computational Chemistry

    Volume 30, Issue 3, February 2009, Pages: 399–406, Lingchun Song, Jinshuai Song, Yirong Mo and Wei Wu

    Article first published online : 15 JUL 2008, DOI: 10.1002/jcc.21065

  16. 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

  17. 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

  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