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There are 1963 results for: content related to: Cover Image, Volume 35, Issue 10

  1. 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

  2. The total Position Spread in mixed-valence compounds: A study on the H4+ model system

    Journal of Computational Chemistry

    Volume 35, Issue 10, 15 April 2014, Pages: 802–808, Gian Luigi Bendazzoli, Muammar El Khatib, Stefano Evangelisti and Thierry Leininger

    Article first published online : 14 FEB 2014, DOI: 10.1002/jcc.23557

  3. A Molecular modeling study of the changes of some steric properties of the precatalysts during the olefin metathesis reaction

    Journal of Computational Chemistry

    Volume 35, Issue 19, 15 July 2014, Pages: 1457–1463, Frans T. I. Marx, Johan H. L. Jordaan, Gerhard Lachmann and Hermanus C. M. Vosloo

    Article first published online : 28 MAY 2014, DOI: 10.1002/jcc.23641

  4. 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

  5. A spherical harmonic transform spectral analysis of a localized surface plasmon on a gold nano shell

    Journal of Computational Chemistry

    Volume 35, Issue 30, November 15, 2014, Pages: 2225–2230, Dan Berco and Chin-Kun Hu

    Article first published online : 18 OCT 2014, DOI: 10.1002/jcc.23741

    Corrected by:

    Erratum: Corrigendum: A spherical harmonic transform spectral analysis of a localized surface plasmon on a gold nano shell

    Vol. 36, Issue 2, 136, Article first published online: 14 NOV 2014

  6. Molecular sensing using armchair graphene nanoribbon

    Journal of Computational Chemistry

    Volume 35, Issue 26, October 5, 2014, Pages: 1916–1920, Mohammad Reza Rezapour, Arunkumar Chitteth Rajan and Kwang S. Kim

    Article first published online : 13 AUG 2014, DOI: 10.1002/jcc.23705

  7. Oxygen adsorption characteristics on hybrid carbon and boron-nitride nanotubes

    Journal of Computational Chemistry

    Volume 35, Issue 14, 30 May 2014, Pages: 1058–1063, Haining Liu and C. Heath Turner

    Article first published online : 23 MAR 2014, DOI: 10.1002/jcc.23589

  8. Evolution of chemical bonding and electron density rearrangements during D3h [RIGHTWARDS ARROW] D3d reaction in monolayered TiS2: A QTAIM and ELF study

    Journal of Computational Chemistry

    Volume 35, Issue 22, August 15, 2014, Pages: 1641–1645, Maxim R. Ryzhikov, Vladimir A. Slepkov, Svetlana G. Kozlova and Svyatoslav P. Gabuda

    Article first published online : 18 JUN 2014, DOI: 10.1002/jcc.23662

  9. PCASSO: A fast and efficient Cα-based method for accurately assigning protein secondary structure elements

    Journal of Computational Chemistry

    Volume 35, Issue 24, September 15, 2014, Pages: 1757–1761, Sean M. Law, Aaron T. Frank and Charles L. Brooks III

    Article first published online : 4 JUL 2014, DOI: 10.1002/jcc.23683

  10. Pipek–Mezey localization of occupied and virtual orbitals

    Journal of Computational Chemistry

    Volume 34, Issue 17, 30 June 2013, Pages: 1456–1462, Ida-Marie H⊘yvik, Branislav Jansik and Poul J⊘rgensen

    Article first published online : 3 APR 2013, DOI: 10.1002/jcc.23281

  11. A QM/MM study on the reaction pathway leading to 2-Aceto-2-hydroxybutyrate in the catalytic cycle of AHAS

    Journal of Computational Chemistry

    Volume 35, Issue 6, 5 March 2014, Pages: 488–494, Leslie Sánchez, Gonzalo A. Jaña and Eduardo J. Delgado

    Article first published online : 6 JAN 2014, DOI: 10.1002/jcc.23523

  12. Basis sets for the evaluation of van der Waals complex interaction energies: Ne–N2 intermolecular potential and microwave spectrum

    Journal of Computational Chemistry

    Volume 35, Issue 3, 30 January 2014, Pages: 199–203, Angelika Baranowska-Łączkowska and Berta Fernández

    Article first published online : 31 OCT 2013, DOI: 10.1002/jcc.23483

  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. An updated version of the computational package SIMPRE that uses the standard conventions for Stevens crystal field parameters

    Journal of Computational Chemistry

    Volume 35, Issue 26, October 5, 2014, Pages: 1930–1934, José J. Baldoví, Juan M. Clemente-Juan, Eugenio Coronado, Alejandro Gaita-Ariño and Andrew Palii

    Article first published online : 3 AUG 2014, DOI: 10.1002/jcc.23699

  15. LUMPAC lanthanide luminescence software: Efficient and user friendly

    Journal of Computational Chemistry

    Volume 35, Issue 10, 15 April 2014, Pages: 772–775, José Diogo L. Dutra, Thiago D. Bispo and Ricardo O. Freire

    Article first published online : 14 FEB 2014, DOI: 10.1002/jcc.23542

  16. 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

  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. 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

  19. 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

  20. Toward product control in ring-opening oligomerization of 9H-9-borafluorenes

    Journal of Computational Chemistry

    Volume 35, Issue 15, 5 June 2014, Pages: 1107–1110, Hui Zhu and Zheng-Wang Qu

    Article first published online : 7 FEB 2014, DOI: 10.1002/jcc.23555