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There are 7348 results for: content related to: Quantitative investigation of bonding characteristics in ternary Zintl anions: Charge and energy analysis of [Sn 2 E 15 2 (ZnPh)] − (E 15 = Sb, Bi) and [Sn 2 Sb 5 (ZnPh) 2 ] 3−

  1. 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

  2. New accurate benchmark energies for large water clusters: DFT is better than expected

    Journal of Computational Chemistry

    Volume 35, Issue 8, 30 March 2014, Pages: 634–643, Tony Anacker and Joachim Friedrich

    Article first published online : 30 JAN 2014, DOI: 10.1002/jcc.23539

  3. Benchmarking dispersion and geometrical counterpoise corrections for cost-effective large-scale DFT calculations of water adsorption on graphene

    Journal of Computational Chemistry

    Volume 35, Issue 24, September 15, 2014, Pages: 1789–1800, Marco Lorenz, Bartolomeo Civalleri, Lorenzo Maschio, Mauro Sgroi and Daniele Pullini

    Article first published online : 23 JUL 2014, DOI: 10.1002/jcc.23686

  4. Cooperativity and cluster growth patterns in acetonitrile: A DFT study

    Journal of Computational Chemistry

    Volume 35, Issue 12, 5 May 2014, Pages: 910–922, Karunakaran Remya and Cherumuttathu H. Suresh

    Article first published online : 9 MAR 2014, DOI: 10.1002/jcc.23575

  5. 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

  6. Predicting adsorption enthalpies on silicalite and HZSM-5: A benchmark study on DFT strategies addressing dispersion interactions

    Journal of Computational Chemistry

    Volume 35, Issue 10, 15 April 2014, Pages: 809–819, Cheng-chau Chiu, Georgi N. Vayssilov, Alexander Genest, Armando Borgna and Notker Rösch

    Article first published online : 18 FEB 2014, DOI: 10.1002/jcc.23558

  7. Why it is sometimes difficult to determine the accurate position of a hydrogen atom by the semiexperimental method: Structure of molecules containing the OH or the CH3 group

    Journal of Computational Chemistry

    Volume 35, Issue 32, December 15, 2014, Pages: 2333–2342, Natalja Vogt, Jean Demaison, Jürgen Vogt and Heinz Dieter Rudolph

    Article first published online : 18 OCT 2014, DOI: 10.1002/jcc.23758

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    Comparing distance metrics for rotation using the k-nearest neighbors algorithm for entropy estimation

    Journal of Computational Chemistry

    Volume 35, Issue 5, 15 February 2014, Pages: 377–385, David J. Huggins

    Article first published online : 5 DEC 2013, DOI: 10.1002/jcc.23504

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    Toward force fields for atomistic simulations of iridium-containing complexes

    Journal of Computational Chemistry

    Volume 35, Issue 1, 5 January 2014, Pages: 18–29, Franziska D. Hofmann, Michael Devereux, Andreas Pfaltz and Markus Meuwly

    Article first published online : 24 OCT 2013, DOI: 10.1002/jcc.23460

  10. CCSD-CTOCD static dipole shielding polarizability for quantification of the chiral NMR effects in oxaziridine derivatives

    Journal of Computational Chemistry

    Volume 35, Issue 25, September 30, 2014, Pages: 1815–1823, Stefano Pelloni and Inmaculada García Cuesta

    Article first published online : 22 JUL 2014, DOI: 10.1002/jcc.23689

  11. Accurate density functional theory description of binding constants and NMR chemical shifts of weakly interacting complexes of C60 with corannulene-based molecular bowls

    Journal of Computational Chemistry

    Volume 35, Issue 3, 30 January 2014, Pages: 181–191, Ivan Welsh and Matthias Lein

    Article first published online : 9 OCT 2013, DOI: 10.1002/jcc.23455

  12. Improving the calculation of magnetic coupling constants in MRPT methods

    Journal of Computational Chemistry

    Volume 35, Issue 23, September 5, 2014, Pages: 1665–1671, Mariano Spivak, Celestino Angeli, Carmen J. Calzado and Coen de Graaf

    Article first published online : 3 JUL 2014, DOI: 10.1002/jcc.23672

  13. QuanPol: A full spectrum and seamless QM/MM program

    Journal of Computational Chemistry

    Volume 34, Issue 32, 15 December 2013, Pages: 2816–2833, Nandun M. Thellamurege, Dejun Si, Fengchao Cui, Hongbo Zhu, Rui Lai and Hui Li

    Article first published online : 30 SEP 2013, DOI: 10.1002/jcc.23435

  14. Computing pKA values of hexa-aqua transition metal complexes

    Journal of Computational Chemistry

    Volume 36, Issue 2, January 15, 2015, Pages: 69–78, Gegham Galstyan and Ernst-Walter Knapp

    Article first published online : 19 OCT 2014, DOI: 10.1002/jcc.23764

  15. Characterization of the potential energy surfaces of two small but challenging noncovalent dimers: (P2)2 and (PCCP)2

    Journal of Computational Chemistry

    Volume 35, Issue 6, 5 March 2014, Pages: 479–487, Eric Van Dornshuld and Gregory S. Tschumper

    Article first published online : 9 JAN 2014, DOI: 10.1002/jcc.23522

  16. The cyclic cluster model at hartree–fock level

    Journal of Computational Chemistry

    Volume 35, Issue 11, 30 April 2014, Pages: 839–846, Michael F. Peintinger and Thomas Bredow

    Article first published online : 7 FEB 2014, DOI: 10.1002/jcc.23550

  17. Calculating core-level excitations and x-ray absorption spectra of medium-sized closed-shell molecules with the algebraic-diagrammatic construction scheme for the polarization propagator

    Journal of Computational Chemistry

    Volume 35, Issue 26, October 5, 2014, Pages: 1900–1915, Jan Wenzel, Michael Wormit and Andreas Dreuw

    Article first published online : 7 AUG 2014, DOI: 10.1002/jcc.23703

  18. Multireference space without first solving the configuration interaction problem

    Journal of Computational Chemistry

    Volume 35, Issue 4, 5 February 2014, Pages: 313–323, Vitaly N. Glushkov and Xavier Assfeld

    Article first published online : 3 DEC 2013, DOI: 10.1002/jcc.23502

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    van der Waals corrected density functional calculations of the adsorption of benzene on the Cu (111) surface

    Journal of Computational Chemistry

    Volume 35, Issue 31, December 5, 2014, Pages: 2263–2271, Damien J. Carter and Andrew L. Rohl

    Article first published online : 6 OCT 2014, DOI: 10.1002/jcc.23745

  20. From orientation disordered to ordered—An ab initio simulation on ammonia borane phase transition within van der Waals corrections

    Journal of Computational Chemistry

    Volume 36, Issue 1, January 5, 2015, Pages: 22–32, Qi Song, Zhenyi Jiang, Zhiyong Zhang, Yuqing Hou and Xiaodong Zhang

    Article first published online : 18 OCT 2014, DOI: 10.1002/jcc.23762