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There are 7722301 results for: content related to: Cover Image, Volume 34, Issue 6

  1. Natural bond orbital analysis in the ONETEP code: Applications to large protein systems

    Journal of Computational Chemistry

    Volume 34, Issue 6, 5 March 2013, Pages: 429–444, Louis P. Lee, Daniel J. Cole, Mike C. Payne and Chris-Kriton Skylaris

    Version of Record online : 15 OCT 2012, DOI: 10.1002/jcc.23150

  2. You have free access to this content
    Cover Image, Volume 34, Issue 4

    Journal of Computational Chemistry

    Volume 34, Issue 4, 5 February 2013, Pages: i–ii,

    Version of Record online : 15 JAN 2013, DOI: 10.1002/jcc.23232

  3. You have free access to this content
    Inside Cover, Volume 34, Issue 6

    Journal of Computational Chemistry

    Volume 34, Issue 6, 5 March 2013, Pages: iii–iv,

    Version of Record online : 6 FEB 2013, DOI: 10.1002/jcc.23253

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    Cover Image, Volume 34, Issue 16

    Journal of Computational Chemistry

    Volume 34, Issue 16, 15 June 2013, Pages: i–ii,

    Version of Record online : 9 MAY 2013, DOI: 10.1002/jcc.23336

  5. Natural bond orbital methods

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 2, Issue 1, January/February 2012, Pages: 1–42, Eric D. Glendening, Clark R. Landis and Frank Weinhold

    Version of Record online : 20 JUN 2011, DOI: 10.1002/wcms.51

  6. A natural bond orbital analysis of aryl-substituted polyfluorinated carbanions: negative hyperconjugation

    Journal of Physical Organic Chemistry

    Masahiko Suenaga, Kazuhide Nakata, José-Luis M. Abboud and Masaaki Mishima

    Version of Record online : 20 JUN 2017, DOI: 10.1002/poc.3721

  7. d-AO spherical aromaticity in Ce6O8

    Journal of Computational Chemistry

    Volume 37, Issue 1, January 5, 2016, Pages: 103–109, Xiaohu Yu, Artem R. Oganov, Ivan A. Popov and Alexander I. Boldyrev

    Version of Record online : 18 AUG 2015, DOI: 10.1002/jcc.24049

  8. ChemInform Abstract: Application of Natural Bond Orbital Analysis and Natural Resonance Theory to Delocalization and Aromaticity in Five-Membered Heteroaromatic Compounds.

    ChemInform

    Volume 29, Issue 32, August 11, 1998, Page: no, G. P. BEAN

    Version of Record online : 20 JUN 2010, DOI: 10.1002/chin.199832031

  9. Comparative Infrared, Raman, and Natural-Bond-Orbital Analyses of King's Sultam

    Helvetica Chimica Acta

    Volume 87, Issue 7, July 2004, Pages: 1748–1766, Hans Hagemann, Marcin Dulak, Tomasz A. Wesolowski, Christian Chapuis and Janusz Jurczak

    Version of Record online : 27 JUL 2004, DOI: 10.1002/hlca.200490158

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    Cover Image, Volume 34, Issue 14

    Journal of Computational Chemistry

    Volume 34, Issue 14, 30 May 2013, Pages: i–ii,

    Version of Record online : 20 APR 2013, DOI: 10.1002/jcc.23313

  11. Natural bond orbital analysis of some S-nitrosothiols biological molecules

    International Journal of Quantum Chemistry

    Volume 110, Issue 8, July 2010, Pages: 1565–1572, Li Xiao-Hong, Tang Zheng-Xin and Zhang Xian-Zhou

    Version of Record online : 13 OCT 2009, DOI: 10.1002/qua.22295

  12. Natural Bond Orbital Analysis of Photochemical Excitation, with Illustrative Applications to Vinoxy Radical

    ChemInform

    Volume 37, Issue 25, June 20, 2006, Page: no, F. Weinhold

    Version of Record online : 30 MAY 2006, DOI: 10.1002/chin.200625274

  13. Binding affinity of substituted ureido-benzenesulfonamide ligands to the carbonic anhydrase receptor: A theoretical study of enzyme inhibition

    Journal of Computational Chemistry

    Volume 34, Issue 22, 15 August 2013, Pages: 1907–1916, Chandan Sahu, Kaushik Sen, Srimanta Pakhira, Bhaskar Mondal and Abhijit K. Das

    Version of Record online : 24 MAY 2013, DOI: 10.1002/jcc.23335

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    Cover Image, Volume 33, Issue 28

    Journal of Computational Chemistry

    Volume 33, Issue 28, 30 October 2012, Pages: i–ii,

    Version of Record online : 24 SEP 2012, DOI: 10.1002/jcc.23140

  15. Density functional theory study of the interaction between 3-nitro-1,2,4-triazole-5-one and ammonia

    International Journal of Quantum Chemistry

    Volume 105, Issue 2, 2005, Pages: 148–153, Guo-Yong Fang, Li-Na Xu, Xin-Gen Hu and Xin-Hua Li

    Version of Record online : 8 JUN 2005, DOI: 10.1002/qua.20692

  16. Density Functional Theory Study of Hydrogen Bonding Dimers with 4-Pyridinecarboxylic Acid Hydrazine

    Chinese Journal of Chemistry

    Volume 28, Issue 10, October, 2010, Pages: 1857–1863, Qiongfen Yang, Bingyun Xie, Prof. Dr. Quan Li and Keqing Zhao

    Version of Record online : 3 NOV 2010, DOI: 10.1002/cjoc.201090310

  17. Evidence for stereoelectronic effects in the N—C—N group of 8,10,12-triaza-1-azoniatetracyclo[8.3.1.18,12.02,7]pentadecane 4-nitrophenolate 4-nitrophenol monosolvate from the protonation of aminal (2R,7R)-1,8,10,12-tetraazatetracyclo[8.3.1.18,12.02,7]pentadecane: X-ray and natural bond orbital analysis

    Acta Crystallographica Section C

    Volume 71, Issue 4, April 2015, Pages: 284–288, Augusto Rivera, Juan Manuel Uribe, Jaime Ríos-Motta, Hector Jairo Osorio and Michael Bolte

    DOI: 10.1107/S2053229615004829

  18. Modeling of Heavy-Atom–Ligand NMR Spin–Spin Coupling in Solution: Molecular Dynamics Study and Natural Bond Orbital Analysis of Hg[BOND]C Coupling Constants

    Chemistry - A European Journal

    Volume 17, Issue 1, January 3, 2011, Pages: 161–173, Shaohui Zheng and Jochen Autschbach

    Version of Record online : 12 NOV 2010, DOI: 10.1002/chem.201001343

  19. Structural properties and the effect of 2,6-diaminoanthraquinone on G-tetrad, non-G-tetrads, and mixed tetrads—A density functional theory study

    International Journal of Quantum Chemistry

    Volume 111, Issue 12, October 2011, Pages: 3239–3250, P. Deepa, P. Kolandaivel and K. Senthilkumar

    Version of Record online : 6 OCT 2010, DOI: 10.1002/qua.22720

  20. Natural Bond Orbital Analysis of Internal Rotation Barriers and Related Phenomena

    Israel Journal of Chemistry

    Volume 31, Issue 4, 1991, Pages: 277–285, Alan E. Reed and Frank Weinhold

    Version of Record online : 22 NOV 2013, DOI: 10.1002/ijch.199100032