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There are 30804 results for: content related to: Cover Image, Volume 35, Issue 4

  1. H/D isotope effect on charge-inverted hydrogen-bonded systems: Systematic classification of three different types in H3XHYH3 (X = C, Si, or Ge, and Y = B, Al, or Ga) with multicomponent calculation

    Journal of Computational Chemistry

    Volume 36, Issue 22, August 15, 2015, Pages: 1647–1654, Taro Udagawa and Masanori Tachikawa

    Version of Record online : 30 JUN 2015, DOI: 10.1002/jcc.23978

  2. Intermolecular Dihydrogen-Bonded Complexes: From Groups 1A–4A to Xenon Dihydrogen-Bonded Complexes

    Dihydrogen Bonds: Principles, Experiments, and Applications

    Vladimir I. Bakhmutov, Pages: 112–149, 2007

    Published Online : 8 JUN 2007, DOI: 10.1002/9780470226759.ch6

  3. You have free access to this content
    Cover Image, Volume 35, Issue 4

    Journal of Computational Chemistry

    Volume 35, Issue 4, 5 February 2014, Pages: i–ii,

    Version of Record online : 9 JAN 2014, DOI: 10.1002/jcc.23527

  4. Difficulties of density functional theory in predicting the torsional potential of 2,2′-bithiophene

    International Journal of Quantum Chemistry

    Volume 70, Issue 2, 1998, Pages: 303–312, Pedro M. Viruela, Rafael Viruela and Enrique Orti

    Version of Record online : 7 DEC 1998, DOI: 10.1002/(SICI)1097-461X(1998)70:2<303::AID-QUA6>3.0.CO;2-Y

  5. Hydrogen bonding in 4-nitrobenzene-1,2-diamine and two hydrohalide salts

    Acta Crystallographica Section C

    Volume 70, Issue 7, July 2014, Pages: 681–688, David K. Geiger and Dylan E. Parsons

    DOI: 10.1107/S2053229614013485

  6. Concept of Dihydrogen Bonding

    Dihydrogen Bonds: Principles, Experiments, and Applications

    Vladimir I. Bakhmutov, Pages: 28–55, 2007

    Published Online : 8 JUN 2007, DOI: 10.1002/9780470226759.ch3

  7. Describing electron correlation effects in the framework of the elongation method—Elongation-MP2: Formalism, implementation and efficiency

    Journal of Computational Chemistry

    Volume 31, Issue 8, June 2010, Pages: 1733–1740, Marcin Makowski, Jacek Korchowiec, Feng Long Gu and Yuriko Aoki

    Version of Record online : 17 DEC 2009, DOI: 10.1002/jcc.21462

  8. Molecular-Level Understanding of Ground- and Excited-State O[BOND]H⋅⋅⋅O Hydrogen Bonding Involving the Tyrosine Side Chain: A Combined High-Resolution Laser Spectroscopy and Quantum Chemistry Study

    ChemPhysChem

    Volume 14, Issue 18, December 16, 2013, Pages: 4165–4176, Dr. Himansu S. Biswal, Surjendu Bhattacharyya and Prof. Sanjay Wategaonkar

    Version of Record online : 6 NOV 2013, DOI: 10.1002/cphc.201300670

  9. Why is N···Be distance of NH3H+···DBeH shorter than that of NH3D+···HBeH? paradoxical geometrical isotope effects for partially isotope-substituted dihydrogen-bonded isotopomers

    Journal of Computational Chemistry

    Volume 35, Issue 4, 5 February 2014, Pages: 271–274, Taro Udagawa and Masanori Tachikawa

    Version of Record online : 9 DEC 2013, DOI: 10.1002/jcc.23505

  10. Wavefunction methods for the accurate characterization of water clusters

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 4, Issue 3, May/June 2014, Pages: 199–224, J. Coleman Howard and Gregory S. Tschumper

    Version of Record online : 4 SEP 2013, DOI: 10.1002/wcms.1168

  11. Relative Energies of Dioxo μ-Oxo Molybdenum Complexes from Various Fragmentation Strategies

    Chemistry - A European Journal

    Volume 9, Issue 22, November 21, 2003, Pages: 5655–5663, Alain Pellegatti, Henri Arzoumanian and Bruno Blaive

    Version of Record online : 18 NOV 2003, DOI: 10.1002/chem.200304901

  12. A post-HF study on the halogen bonding interaction of pyrene with diatomic halogen molecules

    International Journal of Quantum Chemistry

    Volume 116, Issue 9, May 5, 2016, Pages: 702–709, Berkay Sütay, Mine Yurtsever and Ersin Yurtsever

    Version of Record online : 2 FEB 2016, DOI: 10.1002/qua.25091

  13. K4[PbSe4]⋅en⋅NH3: A Non-Oxide, Non-Halide Inorganic Lead(IV) Compound

    Angewandte Chemie International Edition

    Volume 53, Issue 18, April 25, 2014, Pages: 4699–4703, Dipl.-Chem. Günther Thiele, Thomas Krüger and Prof. Dr. Stefanie Dehnen

    Version of Record online : 20 MAR 2014, DOI: 10.1002/anie.201310455

  14. Hydrogen Bonding in Phosphine Oxide/Phosphate–Phenol Complexes

    ChemPhysChem

    Volume 11, Issue 10, July 12, 2010, Pages: 2230–2240, Ruud Cuypers, Ernst J. R. Sudhölter and Han Zuilhof

    Version of Record online : 2 JUL 2010, DOI: 10.1002/cphc.201000084

  15. Molecule-adapted basis sets optimized with a quantum Monte Carlo method

    International Journal of Quantum Chemistry

    Volume 115, Issue 2, January 15, 2015, Pages: 77–83, Priscilla Mendes Arruda, Antônio Canal Neto, Mauro Cesar Martins Campos, Henrique Raulino Coelho da Cruz and Fábio Alves dos Santos

    Version of Record online : 26 AUG 2014, DOI: 10.1002/qua.24752

  16. Steric and Chain Length Effects in the (equation image×equation image)R30° Structures of Alkanethiol Self-Assembled Monolayers on Au(111)

    ChemPhysChem

    Volume 12, Issue 5, April 4, 2011, Pages: 999–1009, Dr. Edmanuel Torres, Dr. Alexander T. Blumenau and Dr. P. Ulrich Biedermann

    Version of Record online : 10 MAR 2011, DOI: 10.1002/cphc.201000803

  17. Massively parallel MP2-F12 calculations on the K computer

    International Journal of Quantum Chemistry

    Volume 115, Issue 5, March 5, 2015, Pages: 333–341, Yu-ya Ohnishi, Kazuya Ishimura and Seiichiro Ten-no

    Version of Record online : 17 NOV 2014, DOI: 10.1002/qua.24819

  18. MP2 and DFT study of IR spectra of TCNE-methylsubstituted benzene complexes: Is charge transfer important?

    International Journal of Quantum Chemistry

    Volume 110, Issue 9, 5 August 2010, Pages: 1712–1728, Ondrej Kysel, Šimon Budzák, Pavel Mach and Miroslav Medved̆

    Version of Record online : 9 SEP 2009, DOI: 10.1002/qua.22321

  19. Theoretical investigations on 1,2-ethanediol: The problem of intramolecular hydrogen bonds

    Journal of Computational Chemistry

    Volume 17, Issue 2, 30 January 1996, Pages: 133–147, Stephan Reiling, Jürgen Brickmann, Michael Schlenkrich and Philippe A. Bopp

    Version of Record online : 7 DEC 1998, DOI: 10.1002/(SICI)1096-987X(19960130)17:2<133::AID-JCC1>3.0.CO;2-X

  20. Optimization of RI-MP2 Auxiliary Basis Functions for 6-31G** and 6-311G** Basis Sets for First-, Second-, and Third-Row Elements

    Journal of Computational Chemistry

    Volume 34, Issue 29, 5 November 2013, Pages: 2568–2575, Masato Tanaka, Michio Katouda and Shigeru Nagase

    Version of Record online : 24 SEP 2013, DOI: 10.1002/jcc.23430