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There are 11248 results for: content related to: Consistent scheme for computing standard hydrogen electrode and redox potentials

  1. Comparing normal modes across different models and scales: Hessian reduction versus coarse-graining

    Journal of Computational Chemistry

    Volume 33, Issue 28, 30 October 2012, Pages: 2250–2275, An Ghysels, Benjamin T. Miller, Frank C. Pickard IV and Bernard R. Brooks

    Article first published online : 3 SEP 2012, DOI: 10.1002/jcc.23076

  2. MesoBioNano explorer—A universal program for multiscale computer simulations of complex molecular structure and dynamics

    Journal of Computational Chemistry

    Volume 33, Issue 30, 15 November 2012, Pages: 2412–2439, Ilia A. Solov'yov, Alexander V. Yakubovich, Pavel V. Nikolaev, Ilya Volkovets and Andrey V. Solov'yov

    Article first published online : 11 SEP 2012, DOI: 10.1002/jcc.23086

  3. A hierarchical algorithm for fast debye summation with applications to small angle scattering

    Journal of Computational Chemistry

    Volume 33, Issue 25, 30 September 2012, Pages: 1981–1996, Nail A. Gumerov, Konstantin Berlin, David Fushman and Ramani Duraiswami

    Article first published online : 18 JUN 2012, DOI: 10.1002/jcc.23025

  4. Block-adaptive quantum mechanics: An adaptive divide-and-conquer approach to interactive quantum chemistry

    Journal of Computational Chemistry

    Volume 34, Issue 6, 5 March 2013, Pages: 492–504, Maël Bosson, Sergei Grudinin and Stephane Redon

    Article first published online : 29 OCT 2012, DOI: 10.1002/jcc.23157

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    Errata: Characterization of PDZ domain-peptide interaction interface based on energetic patterns

    Vol. 81, Issue 9, 1676, Article first published online: 23 AUG 2013

  5. Spinor product computations for protein conformations

    Journal of Computational Chemistry

    Volume 33, Issue 21, 5 August 2012, Pages: 1717–1729, Pieter Chys and Pablo Chacón

    Article first published online : 8 MAY 2012, DOI: 10.1002/jcc.23002

  6. An efficient algorithm for complete active space valence bond self-consistent field calculation

    Journal of Computational Chemistry

    Volume 34, Issue 1, 5 January 2013, Pages: 38–48, Jinshuai Song, Zhenhua Chen, Sason Shaik and Wei Wu

    Article first published online : 7 SEP 2012, DOI: 10.1002/jcc.23103

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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

  8. 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

  9. 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

  10. 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

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    Why does electron sharing lead to covalent bonding? A variational analysis

    Journal of Computational Chemistry

    Volume 28, Issue 1, 15 January 2007, Pages: 391–410, Klaus Ruedenberg and Michael W. Schmidt

    Article first published online : 1 DEC 2006, DOI: 10.1002/jcc.20553

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    Bond order and valence indices: A personal account

    Journal of Computational Chemistry

    Volume 28, Issue 1, 15 January 2007, Pages: 204–221, I. Mayer

    Article first published online : 26 OCT 2006, DOI: 10.1002/jcc.20494

  13. Multibaric–multithermal ensemble molecular dynamics simulations

    Journal of Computational Chemistry

    Volume 27, Issue 3, February 2006, Pages: 379–395, Hisashi Okumura and Yuko Okamoto

    Article first published online : 28 DEC 2005, DOI: 10.1002/jcc.20351

  14. On the efficient evaluation of Fourier patterns for nanoparticles and clusters

    Journal of Computational Chemistry

    Volume 27, Issue 9, 15 July 2006, Pages: 995–1008, Antonio Cervellino, Cinzia Giannini and Antonietta Guagliardi

    Article first published online : 17 APR 2006, DOI: 10.1002/jcc.20407

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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

  16. Fourier transform general formula for systematic potentials

    Journal of Computational Chemistry

    Volume 33, Issue 9, 5 April 2012, Pages: 924–936, Kazuhiro Ishida

    Article first published online : 1 FEB 2012, DOI: 10.1002/jcc.22913

  17. 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

  18. 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

  19. 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

  20. 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