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There are 50482 results for: content related to: Cover Image, Volume 35, Issue 12

  1. 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

  2. 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

  3. 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

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    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

  5. 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

  6. 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

  7. ST-analyzer: A web-based user interface for simulation trajectory analysis

    Journal of Computational Chemistry

    Volume 35, Issue 12, 5 May 2014, Pages: 957–963, Jong Cheol Jeong, Sunhwan Jo, Emilia L. Wu, Yifei Qi, Viviana Monje-Galvan, Min Sun Yeom, Lev Gorenstein, Feng Chen, Jeffery B. Klauda and Wonpil Im

    Article first published online : 17 MAR 2014, DOI: 10.1002/jcc.23584

  8. 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

  9. 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

  10. Integrating open-source software applications to build molecular dynamics systems

    Journal of Computational Chemistry

    Volume 35, Issue 9, 5 April 2014, Pages: 756–764, Bruce M. Allen, Paul K. Predecki and Maciej Kumosa

    Article first published online : 4 FEB 2014, DOI: 10.1002/jcc.23537

  11. 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

  12. 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

  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. 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

  15. Development and use of an atomistic CHARMM-based forcefield for peptoid simulation

    Journal of Computational Chemistry

    Volume 35, Issue 5, 15 February 2014, Pages: 360–370, Dina T. Mirijanian, Ranjan V. Mannige, Ronald N. Zuckermann and Stephen Whitelam

    Article first published online : 29 NOV 2013, DOI: 10.1002/jcc.23478

  16. 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

  17. 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

  18. Internal coordinate density of state from molecular dynamics simulation

    Journal of Computational Chemistry

    Volume 36, Issue 8, March 30, 2015, Pages: 507–517, Pin-Kuang Lai and Shiang-Tai Lin

    Article first published online : 6 JAN 2015, DOI: 10.1002/jcc.23822

  19. Can substituted allenes be highly efficient leaving groups in catalytic processes? A computational investigation

    Journal of Computational Chemistry

    Volume 36, Issue 11, April 30, 2015, Pages: 795–804, Nishamol Kuriakose and Kumar Vanka

    Article first published online : 12 MAR 2015, DOI: 10.1002/jcc.23855

  20. Implementation of a graphical user interface for the virtual multifrequency spectrometer: The VMS-Draw tool

    Journal of Computational Chemistry

    Volume 36, Issue 5, February 15, 2015, Pages: 321–334, Daniele Licari, Alberto Baiardi, Malgorzata Biczysko, Franco Egidi, Camille Latouche and Vincenzo Barone

    Article first published online : 18 NOV 2014, DOI: 10.1002/jcc.23785