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There are 123052 results for: content related to: Cover Image, Volume 34, Issue 1

  1. FIPSDock: A new molecular docking technique driven by fully informed swarm optimization algorithm

    Journal of Computational Chemistry

    Volume 34, Issue 1, 5 January 2013, Pages: 67–75, Yu Liu, Lei Zhao, Wentao Li, Dongyu Zhao, Miao Song and Yongliang Yang

    Article first published online : 7 SEP 2012, DOI: 10.1002/jcc.23108

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    Inside Cover, Volume 34, Issue 1

    Journal of Computational Chemistry

    Volume 34, Issue 1, 5 January 2013, Pages: iii–iv,

    Article first published online : 23 NOV 2012, DOI: 10.1002/jcc.23196

  3. Extension of accompanying coordinate expansion and recurrence relation method for general-contraction basis sets

    Journal of Computational Chemistry

    Volume 35, Issue 20, July 30, 2014, Pages: 1517–1527, Masao Hayami, Junji Seino and Hiromi Nakai

    Article first published online : 3 JUN 2014, DOI: 10.1002/jcc.23646

  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. Exploring the energy landscapes of flexible molecular loops using higher-dimensional continuation

    Journal of Computational Chemistry

    Volume 34, Issue 3, 30 January 2013, Pages: 234–244, Josep M. Porta and Léonard Jaillet

    Article first published online : 26 SEP 2012, DOI: 10.1002/jcc.23128

  6. Paramfit: Automated optimization of force field parameters for molecular dynamics simulations

    Journal of Computational Chemistry

    Volume 36, Issue 2, January 15, 2015, Pages: 79–87, Robin M. Betz and Ross C. Walker

    Article first published online : 21 NOV 2014, DOI: 10.1002/jcc.23775

  7. Consistent scheme for computing standard hydrogen electrode and redox potentials

    Journal of Computational Chemistry

    Volume 34, Issue 1, 5 January 2013, Pages: 21–26, Toru Matsui, Yasutaka Kitagawa, Mitsutaka Okumura, Yasuteru Shigeta and Shigeyoshi Sakaki

    Article first published online : 24 AUG 2012, DOI: 10.1002/jcc.23100

  8. An efficient method for computing the QTAIM topology of a scalar field: The electron density case

    Journal of Computational Chemistry

    Volume 34, Issue 8, 30 March 2013, Pages: 681–686, Juan I. Rodríguez

    Article first published online : 23 NOV 2012, DOI: 10.1002/jcc.23180

  9. An analytical method for computing atomic contact areas in biomolecules

    Journal of Computational Chemistry

    Volume 34, Issue 2, 15 January 2013, Pages: 105–120, Paul Mach and Patrice Koehl

    Article first published online : 10 SEP 2012, DOI: 10.1002/jcc.23111

  10. Global and local indices for characterizing biomolecular flexibility and rigidity

    Journal of Computational Chemistry

    Volume 34, Issue 3, 30 January 2013, Pages: 220–233, Christopher Pfleger, Sebastian Radestock, Elena Schmidt and Holger Gohlke

    Article first published online : 25 SEP 2012, DOI: 10.1002/jcc.23122

  11. Insights into the dynamics of evaporation and proton migration in protonated water clusters from Large-scale Born–Oppenheimer direct dynamics

    Journal of Computational Chemistry

    Volume 34, Issue 7, 15 March 2013, Pages: 533–544, Vladimir V. Rybkin, Anton O. Simakov, Vebjørn Bakken, Simen Reine, Thomas Kjærgaard, Trygve Helgaker and Einar Uggerud

    Article first published online : 29 OCT 2012, DOI: 10.1002/jcc.23162

  12. 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

  13. Pseudopotentials for hybridized carbon atoms

    Journal of Computational Chemistry

    Volume 34, Issue 1, 5 January 2013, Pages: 49–59, J. Drujon and Y. Carissan

    Article first published online : 5 SEP 2012, DOI: 10.1002/jcc.23104

  14. How water molecules modulate the hydration of CO2 in water solution: Insight from the cluster-continuum model calculations

    Journal of Computational Chemistry

    Volume 34, Issue 5, 15 February 2013, Pages: 372–378, Binju Wang and Zexing Cao

    Article first published online : 14 OCT 2012, DOI: 10.1002/jcc.23144

  15. Further insights in the ability of classical nonadditive potentials to model actinide ion–water interactions

    Journal of Computational Chemistry

    Volume 34, Issue 9, 5 April 2013, Pages: 707–719, Florent Réal, Michael Trumm, Bernd Schimmelpfennig, Michel Masella and Valérie Vallet

    Article first published online : 12 DEC 2012, DOI: 10.1002/jcc.23184

  16. BaTiO3-based nanolayers and nanotubes: First-principles calculations

    Journal of Computational Chemistry

    Volume 34, Issue 3, 30 January 2013, Pages: 175–186, Robert A. Evarestov, Andrei V. Bandura and Dmitrii D. Kuruch

    Article first published online : 20 SEP 2012, DOI: 10.1002/jcc.23115

  17. PICVib: An accurate, fast, and simple procedure to investigate selected vibrational modes at high theoretical levels

    Journal of Computational Chemistry

    Volume 34, Issue 8, 30 March 2013, Pages: 611–621, Marcus V. P. dos Santos, Eduardo C. Aguiar, João Bosco P. da Silva and Ricardo L. Longo

    Article first published online : 23 NOV 2012, DOI: 10.1002/jcc.23166

  18. Quantifying electro/nucleophilicity by partitioning the dual descriptor

    Journal of Computational Chemistry

    Volume 36, Issue 9, April 5, 2015, Pages: 649–659, Vincent Tognetti, Christophe Morell and Laurent Joubert

    Article first published online : 3 FEB 2015, DOI: 10.1002/jcc.23840

  19. Accurate ab initio potential energy surface and vibration-rotation energy levels of hydrogen peroxide

    Journal of Computational Chemistry

    Volume 34, Issue 5, 15 February 2013, Pages: 337–345, Paweł Małyszek and Jacek Koput

    Article first published online : 10 OCT 2012, DOI: 10.1002/jcc.23137

  20. Hardness potential derivatives and their relation to Fukui indices

    Journal of Computational Chemistry

    Volume 34, Issue 8, 30 March 2013, Pages: 662–672, Soumen Saha, Rituparna Bhattacharjee and Ram Kinkar Roy

    Article first published online : 23 NOV 2012, DOI: 10.1002/jcc.23177