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There are 23939 results for: content related to: Automated discovery of chemically reasonable elementary reaction steps

  1. 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

  2. Computation of magnetic circular dichroism by sum-over-states summations

    Journal of Computational Chemistry

    Volume 34, Issue 18, 5 July 2013, Pages: 1531–1539, Petr Štěpánek and Petr Bouř

    Article first published online : 23 MAR 2013, DOI: 10.1002/jcc.23277

  3. Free-energy differences between states with different conformational ensembles

    Journal of Computational Chemistry

    Volume 34, Issue 16, 15 June 2013, Pages: 1398–1408, Jose Antonio Garate and Chris Oostenbrink

    Article first published online : 23 MAR 2013, DOI: 10.1002/jcc.23276

  4. Photodeactivation paths in norbornadiene

    Journal of Computational Chemistry

    Volume 34, Issue 17, 30 June 2013, Pages: 1439–1445, Ivana Antol

    Article first published online : 3 APR 2013, DOI: 10.1002/jcc.23270

  5. You have full text access to this OnlineOpen article
    JACOB: An enterprise framework for computational chemistry

    Journal of Computational Chemistry

    Volume 34, Issue 16, 15 June 2013, Pages: 1420–1428, Mark P. Waller, Thomas Dresselhaus and Jack Yang

    Article first published online : 3 APR 2013, DOI: 10.1002/jcc.23272

  6. Predicting peptide binding sites on protein surfaces by clustering chemical interactions

    Journal of Computational Chemistry

    Volume 36, Issue 1, January 5, 2015, Pages: 49–61, Chengfei Yan and Xiaoqin Zou

    Article first published online : 3 NOV 2014, DOI: 10.1002/jcc.23771

  7. Multireference calculations for ring inversion and double bond shifting in cyclooctatetraene

    Journal of Computational Chemistry

    Volume 34, Issue 16, 15 June 2013, Pages: 1393–1397, Axel Schild and Beate Paulus

    Article first published online : 18 MAR 2013, DOI: 10.1002/jcc.23273

  8. Comparison of treecodes for computing electrostatic potentials in charged particle systems with disjoint targets and sources

    Journal of Computational Chemistry

    Volume 34, Issue 25, 30 September 2013, Pages: 2159–2167, Henry A. Boateng and Robert Krasny

    Article first published online : 5 JUL 2013, DOI: 10.1002/jcc.23371

  9. Dimetallic sulfide endohedral metallofullerene Sc2S@C76: Density functional theory characterization

    Journal of Computational Chemistry

    Volume 35, Issue 22, August 15, 2014, Pages: 1657–1663, Pei Zhao, Tao Yang, Yi-Jun Guo, Jing-Shuang Dang, Xiang Zhao and Shigeru Nagase

    Article first published online : 24 JUN 2014, DOI: 10.1002/jcc.23671

  10. Internal-to-Cartesian back transformation of molecular geometry steps using high-order geometric derivatives

    Journal of Computational Chemistry

    Volume 34, Issue 21, 5 August 2013, Pages: 1842–1849, Vladimir V. Rybkin, Ulf Ekström and Trygve Helgaker

    Article first published online : 23 MAY 2013, DOI: 10.1002/jcc.23327

  11. A new size extensive multireference perturbation theory

    Journal of Computational Chemistry

    Volume 35, Issue 2, 15 January 2014, Pages: 121–129, Feiwu Chen and Zhihui Fan

    Article first published online : 7 NOV 2013, DOI: 10.1002/jcc.23471

  12. Computational design of S-nitrosothiol “click” reactions

    Journal of Computational Chemistry

    Volume 34, Issue 18, 5 July 2013, Pages: 1527–1530, Marat R. Talipov, Dmitry G. Khomyakov, Ming Xian and Qadir K. Timerghazin

    Article first published online : 3 APR 2013, DOI: 10.1002/jcc.23279

  13. You have full text access to this OnlineOpen article
    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

  14. 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

  15. 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

    Vol. 54, Issue 10, 2460, Article first published online: 12 OCT 2013

  16. Explicit proton transfer in classical molecular dynamics simulations

    Journal of Computational Chemistry

    Volume 35, Issue 8, 30 March 2014, Pages: 657–671, Maarten G. Wolf and Gerrit Groenhof

    Article first published online : 5 FEB 2014, DOI: 10.1002/jcc.23536

  17. A survey of the parallel performance and accuracy of Poisson solvers for electronic structure calculations

    Journal of Computational Chemistry

    Volume 35, Issue 6, 5 March 2014, Pages: 427–444, Pablo García-Risueño, Joseba Alberdi-Rodriguez, Micael J. T. Oliveira, Xavier Andrade, Michael Pippig, Javier Muguerza, Agustin Arruabarrena and Angel Rubio

    Article first published online : 19 NOV 2013, DOI: 10.1002/jcc.23487

  18. All-atom polarizable force field for DNA based on the classical drude oscillator model

    Journal of Computational Chemistry

    Volume 35, Issue 16, 15 June 2014, Pages: 1219–1239, Alexey Savelyev and Alexander D. MacKerell Jr.

    Article first published online : 18 APR 2014, DOI: 10.1002/jcc.23611

  19. Monte carlo simulations of proteins at constant pH with generalized born solvent, flexible sidechains, and an effective dielectric boundary

    Journal of Computational Chemistry

    Volume 34, Issue 31, 5 December 2013, Pages: 2742–2756, Savvas Polydorides and Thomas Simonson

    Article first published online : 5 OCT 2013, DOI: 10.1002/jcc.23450

  20. 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