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There are 3005 results for: content related to: Automated discovery of chemically reasonable elementary reaction steps

  1. 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

  2. Symmetry calculation for molecules and transition states

    Journal of Computational Chemistry

    Volume 36, Issue 3, January 30, 2015, Pages: 181–192, Nick M. Vandewiele, Ruben Van de Vijver, Kevin M. Van Geem, Marie-Françoise Reyniers and Guy B. Marin

    Article first published online : 24 NOV 2014, DOI: 10.1002/jcc.23788

  3. 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

  4. Unitary group adapted state specific multireference perturbation theory: Formulation and pilot applications

    Journal of Computational Chemistry

    Volume 36, Issue 9, April 5, 2015, Pages: 670–688, Avijit Sen, Sangita Sen, Pradipta Kumar Samanta and Debashis Mukherjee

    Article first published online : 16 FEB 2015, DOI: 10.1002/jcc.23851

  5. 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. 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

  7. Geometrical and optical benchmarking of copper(II) guanidine–quinoline complexes: Insights from TD-DFT and many-body perturbation theory (part II)

    Journal of Computational Chemistry

    Volume 35, Issue 29, November 5, 2014, Pages: 2146–2161, Alexander Hoffmann, Martin Rohrmüller, Anton Jesser, Ines dos Santos Vieira, Wolf Gero Schmidt and Sonja Herres-Pawlis

    Article first published online : 25 SEP 2014, DOI: 10.1002/jcc.23740

  8. 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

  9. 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

  10. 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

  11. 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

  12. Assessment of hydrophobic interactions and their contributions through the analysis of the methane dimer

    Journal of Computational Chemistry

    Volume 36, Issue 6, March 5, 2015, Pages: 361–375, Víctor Duarte Alaniz, Tomás Rocha-Rinza and Gabriel Cuevas

    Article first published online : 2 DEC 2014, DOI: 10.1002/jcc.23798

  13. 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

  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. 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

  16. The development of an artificial organic networks toolkit for LabVIEW

    Journal of Computational Chemistry

    Volume 36, Issue 7, March 15, 2015, Pages: 478–492, Hiram Ponce, Pedro Ponce and Arturo Molina

    Article first published online : 6 JAN 2015, DOI: 10.1002/jcc.23818

  17. 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

  18. Extraction of site–site bridge functions and effective pair potentials from simulations of polar molecular liquids

    Journal of Computational Chemistry

    Volume 35, Issue 13, 15 May 2014, Pages: 1010–1023, Gennady N. Chuev, Ivan Vyalov and Nikolaj Georgi

    Article first published online : 23 MAR 2014, DOI: 10.1002/jcc.23586

  19. 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

  20. An automated method to find transition states using chemical dynamics simulations

    Journal of Computational Chemistry

    Volume 36, Issue 4, February 5, 2015, Pages: 222–234, Emilio Martínez-Núñez

    Article first published online : 21 NOV 2014, DOI: 10.1002/jcc.23790