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There are 2540 results for: content related to: Cover Image, Volume 35, Issue 6

  1. 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

  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

  5. 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

  6. 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

  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. 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

  9. 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

  10. A DFT study on proton transfers in hydrolysis reactions of phosphate dianion and sulfate monoanion

    Journal of Computational Chemistry

    Volume 35, Issue 30, November 15, 2014, Pages: 2195–2204, Shinichi Yamabe, Guixiang Zeng, Wei Guan and Shigeyoshi Sakaki

    Article first published online : 24 SEP 2014, DOI: 10.1002/jcc.23736

  11. 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

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

    Journal of Computational Chemistry

    Volume 35, Issue 25, September 30, 2014, Pages: 1824–1834, David Ryan Koes and Carlos J. Camacho

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

  13. 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

  14. SLIM: An improved generalized Born implicit membrane model

    Journal of Computational Chemistry

    Volume 35, Issue 28, October 30, 2014, Pages: 2027–2039, Julia Setzler, Carolin Seith, Martin Brieg and Wolfgang Wenzel

    Article first published online : 22 SEP 2014, DOI: 10.1002/jcc.23717

  15. Melting of icosahedral nickel clusters under hydrostatic pressure

    Journal of Computational Chemistry

    Volume 35, Issue 31, December 5, 2014, Pages: 2231–2238, Bing Fu, Li Chen, Feifei Wang, Yiqun Xie and Xiang Ye

    Article first published online : 21 SEP 2014, DOI: 10.1002/jcc.23739

  16. 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

  17. Effect of substitutionally boron-doped single-walled semiconducting zigzag carbon nanotubes on ammonia adsorption

    Journal of Computational Chemistry

    Volume 35, Issue 7, 15 March 2014, Pages: 586–594, Talapunur Vikramaditya and Kanakamma Sumithra

    Article first published online : 6 JAN 2014, DOI: 10.1002/jcc.23526

  18. 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

  19. 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

  20. 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