Journal of Computational Chemistry

Copyright © 2012 Wiley Periodicals, Inc., A Wiley Company

Cover image for Vol. 31 Issue 16

December 2010

Volume 31, Issue 16

Pages 2827–2970

  1. Reviews

    1. Top of page
    2. Reviews
    3. Software News and Updates
    1. Coriolis coupling and nonadiabaticity in chemical reaction dynamics (pages 2827–2835)

      Emilia L. Wu

      Article first published online: 1 JUN 2010 | DOI: 10.1002/jcc.21577

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    1. Structural, electronic, bonding, magnetic, and optical properties of bimetallic [RunAum]0/+ (n + m ≤ 3) clusters (pages 2836–2852)

      Dimitrios N. Garbounis, Athanassios C. Tsipis and Constantinos A. Tsipis

      Article first published online: 31 MAY 2010 | DOI: 10.1002/jcc.21575

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    2. Time-dependent density functional theory study on excited-state dihydrogen bonding O[BOND]H···H[BOND]Ge of the dihydrogen-bonded phenol-triethylgermanium complex (pages 2853–2858)

      Ning-Ning Wei, Ce Hao, Zhilong Xiu, Jingwen Chen and Jieshan Qiu

      Article first published online: 31 MAY 2010 | DOI: 10.1002/jcc.21579

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    3. Protegrin-1 orientation and physicochemical properties in membrane bilayers studied by potential of mean force calculations (pages 2859–2867)

      Huan Rui and Wonpil Im

      Article first published online: 29 JUN 2010 | DOI: 10.1002/jcc.21580

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    4. vmdICE: A plug-in for rapid evaluation of molecular dynamics simulations using VMD (pages 2868–2873)

      Bernhard Knapp, Nadja Lederer, Ulrich Omasits and Wolfgang Schreiner

      Article first published online: 27 MAY 2010 | DOI: 10.1002/jcc.21581

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    5. Comparison of aromatic NH···π, OH···π, and CH···π interactions of alanine using MP2, CCSD, and DFT methods (pages 2874–2882)

      Neetha Mohan, Kunduchi P. Vijayalakshmi, Nobuaki Koga and Cherumuttathu H. Suresh

      Article first published online: 31 MAY 2010 | DOI: 10.1002/jcc.21582

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    6. Structural stability and phase transition in OsC and RuC (pages 2883–2888)

      Erjun Zhao, Jinping Wang and Zhijian Wu

      Article first published online: 31 MAY 2010 | DOI: 10.1002/jcc.21583

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    7. A generalized higher order kernel energy approximation method (pages 2889–2899)

      Stewart N. Weiss, Lulu Huang and Lou Massa

      Article first published online: 16 JUN 2010 | DOI: 10.1002/jcc.21584

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    8. Identifying and reducing error in cluster-expansion approximations of protein energies (pages 2900–2914)

      Seungsoo Hahn, Orr Ashenberg, Gevorg Grigoryan and Amy E. Keating

      Article first published online: 2 JUL 2010 | DOI: 10.1002/jcc.21585

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    9. Assessment of density functionals with long-range and/or empirical dispersion corrections for conformational energy calculations of peptides (pages 2915–2923)

      Young Kee Kang and Byung Jin Byun

      Article first published online: 16 JUN 2010 | DOI: 10.1002/jcc.21587

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    10. Proton transfer in phenol–amine complexes: Phenol electronic effects on free energy profile in solution (pages 2924–2931)

      Shinji Aono and Shigeki Kato

      Article first published online: 2 JUL 2010 | DOI: 10.1002/jcc.21588

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    11. Less is more when simulating unsulfated glycosaminoglycan 3D-structure: Comparison of GLYCAM06/TIP3P, PM3-CARB1/TIP3P, and SCC-DFTB-D/TIP3P predictions with experiment (pages 2932–2947)

      Benedict M. Sattelle and Andrew Almond

      Article first published online: 18 JUN 2010 | DOI: 10.1002/jcc.21589

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    12. What is the minimum number of water molecules required to dissolve a potassium chloride molecule? (pages 2948–2954)

      Anik Sen and Bishwajit Ganguly

      Article first published online: 16 JUN 2010 | DOI: 10.1002/jcc.21590

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    13. QM/MM method for metal–organic interfaces (pages 2955–2966)

      Maria L. Sushko, Peter V. Sushko, Igor V. Abarenkov and Alexander L. Shluger

      Article first published online: 19 JUL 2010 | DOI: 10.1002/jcc.21591

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  3. Software News and Updates

    1. Top of page
    2. Reviews
    3. Software News and Updates
    1. TmoleX—A graphical user interface for TURBOMOLE (pages 2967–2970)

      Claudia Steffen, Klaus Thomas, Uwe Huniar, Arnim Hellweg, Oliver Rubner and Alexander Schroer

      Article first published online: 31 MAY 2010 | DOI: 10.1002/jcc.21576

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