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There are 39605 results for: content related to: Cover Image, Volume 35, Issue 7

  1. Multiscale geometric modeling of macromolecules II: Lagrangian representation

    Journal of Computational Chemistry

    Volume 34, Issue 24, 15 September 2013, Pages: 2100–2120, Xin Feng, Kelin Xia, Zhan Chen, Yiying Tong and Guo-Wei Wei

    Article first published online : 29 JUN 2013, DOI: 10.1002/jcc.23364

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    Erratum: Erratum

    Article first published online: 12 OCT 2013

  2. You have full text access to this OnlineOpen article
    Visualizing energy landscapes with metric disconnectivity graphs

    Journal of Computational Chemistry

    Volume 35, Issue 20, July 30, 2014, Pages: 1481–1490, Lewis C. Smeeton, Mark T. Oakley and Roy L. Johnston

    Article first published online : 28 MAY 2014, DOI: 10.1002/jcc.23643

  3. Density functional theory study on mechanisms of epoxy-phenol curing reaction

    Journal of Computational Chemistry

    Volume 35, Issue 22, August 15, 2014, Pages: 1630–1640, My-Phuong Pham, Buu Q. Pham, Lam K. Huynh, Ha Q. Pham, Maurice J. Marks and Thanh N. Truong

    Article first published online : 16 JUN 2014, DOI: 10.1002/jcc.23658

  4. First principle and ReaxFF molecular dynamics investigations of formaldehyde dissociation on Fe(100) surface

    Journal of Computational Chemistry

    Volume 34, Issue 23, 5 September 2013, Pages: 1982–1996, Takahiro Yamada, Donald K. Phelps and Adri C. T. van Duin

    Article first published online : 26 JUN 2013, DOI: 10.1002/jcc.23320

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    Geometrical and optical benchmarking of copper guanidine–quinoline complexes: Insights from TD-DFT and many-body perturbation theory

    Journal of Computational Chemistry

    Volume 35, Issue 1, 5 January 2014, Pages: 1–17, Anton Jesser, Martin Rohrmüller, Wolf Gero Schmidt and Sonja Herres-Pawlis

    Article first published online : 2 OCT 2013, DOI: 10.1002/jcc.23449

  6. Atomistic kinetic Monte Carlo study of atomic layer deposition derived from density functional theory

    Journal of Computational Chemistry

    Volume 35, Issue 3, 30 January 2014, Pages: 244–259, Mahdi Shirazi and Simon D. Elliott

    Article first published online : 19 NOV 2013, DOI: 10.1002/jcc.23491

  7. Accessing the applicability of polarized protein-specific charge in linear interaction energy analysis

    Journal of Computational Chemistry

    Volume 35, Issue 9, 5 April 2014, Pages: 737–747, Xiangyu Jia, Juan Zeng, John Z. H. Zhang and Ye Mei

    Article first published online : 5 FEB 2014, DOI: 10.1002/jcc.23547

  8. Cooperativity and cluster growth patterns in acetonitrile: A DFT study

    Journal of Computational Chemistry

    Volume 35, Issue 12, 5 May 2014, Pages: 910–922, Karunakaran Remya and Cherumuttathu H. Suresh

    Article first published online : 9 MAR 2014, DOI: 10.1002/jcc.23575

  9. Spin-component-scaled double hybrids: An extensive search for the best fifth-rung functionals blending DFT and perturbation theory

    Journal of Computational Chemistry

    Volume 34, Issue 27, 15 October 2013, Pages: 2327–2344, Sebastian Kozuch and Jan M. L. Martin

    Article first published online : 26 AUG 2013, DOI: 10.1002/jcc.23391

  10. Multiobjective evolutionary algorithm with many tables for purely ab initio protein structure prediction

    Journal of Computational Chemistry

    Volume 34, Issue 20, 30 July 2013, Pages: 1719–1734, Christiane Regina Soares Brasil, Alexandre Claudio Botazzo Delbem and Fernando Luís Barroso da Silva

    Article first published online : 11 MAY 2013, DOI: 10.1002/jcc.23315

  11. Program Fullerene: A software package for constructing and analyzing structures of regular fullerenes

    Journal of Computational Chemistry

    Volume 34, Issue 17, 30 June 2013, Pages: 1508–1526, Peter Schwerdtfeger, Lukas Wirz and James Avery

    Article first published online : 4 APR 2013, DOI: 10.1002/jcc.23278

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    Modeling biophysical and biological properties from the characteristics of the molecular electron density, electron localization and delocalization matrices, and the electrostatic potential

    Journal of Computational Chemistry

    Volume 35, Issue 16, 15 June 2014, Pages: 1165–1198, Chérif F. Matta

    Article first published online : 28 APR 2014, DOI: 10.1002/jcc.23608

  13. Reactivity index based on orbital energies

    Journal of Computational Chemistry

    Volume 35, Issue 14, 30 May 2014, Pages: 1093–1100, Takao Tsuneda and Raman K. Singh

    Article first published online : 17 APR 2014, DOI: 10.1002/jcc.23599

  14. Assessing protein–ligand docking for the binding of organometallic compounds to proteins

    Journal of Computational Chemistry

    Volume 35, Issue 3, 30 January 2014, Pages: 192–198, Elisabeth Ortega-Carrasco, Agusti Lledós and Jean-Didier Maréchal

    Article first published online : 28 OCT 2013, DOI: 10.1002/jcc.23472

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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

  16. Shape-based virtual screening with volumetric aligned molecular shapes

    Journal of Computational Chemistry

    David Ryan Koes and Carlos J. Camacho

    Article first published online : 22 JUL 2014, DOI: 10.1002/jcc.23690

  17. A supervised fitting approach to force field parametrization with application to the SIBFA polarizable force field

    Journal of Computational Chemistry

    Volume 35, Issue 21, August 5, 2014, Pages: 1577–1591, Mike Devereux, Nohad Gresh, Jean-Philip Piquemal and Markus Meuwly

    Article first published online : 25 JUN 2014, DOI: 10.1002/jcc.23661

  18. Contributions of pauli repulsions to the energetics and physical properties computed in QM/MM methods

    Journal of Computational Chemistry

    Volume 34, Issue 27, 15 October 2013, Pages: 2380–2388, Yingdi Jin, Erin R. Johnson, Xiangqian Hu, Weitao Yang and Hao Hu

    Article first published online : 6 AUG 2013, DOI: 10.1002/jcc.23401

  19. Ab Initio molecular dynamics study of ethylene adsorption onto Si(001) surface: Short-time fourier transform analysis of structural coordinate autocorrelation function

    Journal of Computational Chemistry

    Volume 34, Issue 31, 5 December 2013, Pages: 2697–2706, Yung Ting Lee and Jyh Shing Lin

    Article first published online : 16 SEP 2013, DOI: 10.1002/jcc.23434

  20. A multiple time step scheme for multiresolved models of Macromolecules

    Journal of Computational Chemistry

    Volume 35, Issue 16, 15 June 2014, Pages: 1199–1207, Nicodemo Di Pasquale, Richard J. Gowers and Paola Carbone

    Article first published online : 26 MAR 2014, DOI: 10.1002/jcc.23594