Search Results

There are 11331 results for: content related to: Semiempirical GGA-type density functional constructed with a long-range dispersion correction

  1. Appropriate description of intermolecular interactions in the methane hydrates: An assessment of DFT methods

    Journal of Computational Chemistry

    Volume 34, Issue 2, 15 January 2013, Pages: 121–131, Yuan Liu, Jijun Zhao, Fengyu Li and Zhongfang Chen

    Version of Record online : 5 SEP 2012, DOI: 10.1002/jcc.23112

  2. The shape of gaseous n-butylbenzene: Assessment of computational methods and comparison with experiments

    Journal of Computational Chemistry

    Volume 32, Issue 8, June 2011, Pages: 1550–1560, Stéphanie Halbert, Carine Clavaguéra and Guy Bouchoux

    Version of Record online : 15 FEB 2011, DOI: 10.1002/jcc.21733

  3. A semiempirical long-range corrected exchange correlation functional including a short-range Gaussian attenuation (LCgau-B97)

    Journal of Computational Chemistry

    Volume 32, Issue 15, 30 November 2011, Pages: 3269–3275, Jong-Won Song, Daoling Peng and Kimihiko Hirao

    Version of Record online : 26 AUG 2011, DOI: 10.1002/jcc.21912

  4. Assessment of the performance of density-functional methods for calculations on iron porphyrins and related compounds

    Journal of Computational Chemistry

    Volume 27, Issue 13, October 2006, Pages: 1577–1592, Meng-Sheng Liao, John D. Watts and Ming-Ju Huang

    Version of Record online : 25 JUL 2006, DOI: 10.1002/jcc.20458

  5. Assessment of dispersion-improved exchange-correlation functionals for the simulation of CO2 binding by alcoholamines

    International Journal of Quantum Chemistry

    Volume 114, Issue 12, 15 June 2014, Pages: 805–812, Hsueh-Chien Li, Jeng-Da Chai and Ming-Kang Tsai

    Version of Record online : 19 MAR 2014, DOI: 10.1002/qua.24670

  6. Assessment of various density functionals and basis sets for the calculation of molecular anharmonic force fields

    International Journal of Quantum Chemistry

    Volume 104, Issue 5, 2005, Pages: 830–845, A. Daniel Boese, Wim Klopper and Jan M. L. Martin

    Version of Record online : 16 MAY 2005, DOI: 10.1002/qua.20644

  7. Halogen-Bonding Interactions with π Systems: CCSD(T), MP2, and DFT Calculations


    Volume 13, Issue 18, December 21, 2012, Pages: 4224–4234, Dr. Alessandra Forni, Dr. Stefano Pieraccini, Dr. Stefano Rendine, Dr. Fabio Gabas and Prof. Dr. Maurizio Sironi

    Version of Record online : 21 NOV 2012, DOI: 10.1002/cphc.201200605

  8. Fundamental vibrational frequencies and dominant resonances in methylamine isotopologues by ab initio and density functional theory methods

    Journal of Computational Chemistry

    Volume 29, Issue 8, June 2008, Pages: 1268–1276, Chen Levi, Jan M. L. Martin and Ilana Bar

    Version of Record online : 27 DEC 2007, DOI: 10.1002/jcc.20885

  9. Computational NMR coupling constants: Shifting and scaling factors for evaluating 1JCH

    Magnetic Resonance in Chemistry

    Volume 51, Issue 12, December 2013, Pages: 775–787, J. San Fabián, J.M. García de la Vega, R. Suardíaz, M. Fernández-Oliva, C. Pérez, R. Crespo-Otero and R.H. Contreras

    Version of Record online : 10 OCT 2013, DOI: 10.1002/mrc.4014

  10. A comparative quantum chemical study of the ruthenium catalyzed olefin metathesis

    Journal of Computational Chemistry

    Volume 28, Issue 14, 15 November 2007, Pages: 2275–2285, M. Piacenza, I. Hyla-Kryspin and S. Grimme

    Version of Record online : 18 JUL 2007, DOI: 10.1002/jcc.20709

  11. Polarizable molecular mechanics studies of Cu(I)/Zn(II) superoxide dismutase: Bimetallic binding site and structured waters

    Journal of Computational Chemistry

    Volume 35, Issue 29, November 5, 2014, Pages: 2096–2106, Nohad Gresh, Krystel El Hage, David Perahia, Jean-Philip Piquemal, Catherine Berthomieu and Dorothée Berthomieu

    Version of Record online : 11 SEP 2014, DOI: 10.1002/jcc.23724

  12. Benchmarking Density Functional Methods against the S66 and S66x8 Datasets for Non-Covalent Interactions


    Volume 12, Issue 17, December 9, 2011, Pages: 3421–3433, Dr. Lars Goerigk, Holger Kruse and Prof. Dr. Stefan Grimme

    Version of Record online : 23 NOV 2011, DOI: 10.1002/cphc.201100826

  13. Enantioselective Arylation of N-Tosylimines by Phenylboronic Acid Catalysed by a Rhodium/Diene Complex: Reaction Mechanism from Density Functional Theory

    Chemistry - A European Journal

    Volume 21, Issue 27, June 26, 2015, Pages: 9753–9768, Dr. Nicolas Sieffert, Dr. Julien Boisson and Dr. Sandrine Py

    Version of Record online : 1 JUN 2015, DOI: 10.1002/chem.201500587

  14. On the Importance of Decarbonylation as a Side-Reaction in the Ruthenium-Catalysed Dehydrogenation of Alcohols: A Combined Experimental and Density Functional Study

    Chemistry - A European Journal

    Volume 20, Issue 14, April 1, 2014, Pages: 4141–4155, Dr. Nicolas Sieffert, Romain Réocreux, Patrizia Lorusso, Prof. Dr. David J. Cole-Hamilton and Prof. Dr. Michael Bühl

    Version of Record online : 5 MAR 2014, DOI: 10.1002/chem.201303722

  15. Vibrational properties of polysiloxanes: from dimer to oligomers and polymers. 1. Structural and vibrational properties of hexamethyldisiloxane (CH3)3SiOSi(CH3)3

    Journal of Raman Spectroscopy

    Volume 41, Issue 9, September 2010, Pages: 996–1004, C. Carteret and A. Labrosse

    Version of Record online : 24 NOV 2009, DOI: 10.1002/jrs.2537

  16. N[BOND]H and N[BOND]Cl homolytic bond dissociation energies and radical stabilization energies: An assessment of theoretical procedures through comparison with benchmark-quality W2w data

    International Journal of Quantum Chemistry

    Volume 112, Issue 8, 15 April 2012, Pages: 1862–1878, Robert J. O'reilly, Amir Karton and Leo Radom

    Version of Record online : 8 AUG 2011, DOI: 10.1002/qua.23210

  17. Density Functional Theory and Hydrogen Bonds: Are We There Yet?


    Volume 16, Issue 5, April 7, 2015, Pages: 978–985, Prof. Dr. A. Daniel Boese

    Version of Record online : 16 FEB 2015, DOI: 10.1002/cphc.201402786

  18. Benchmark calculations of the adsorption of aromatic molecules on graphene

    Journal of Computational Chemistry

    Volume 36, Issue 23, September 5, 2015, Pages: 1763–1771, Weizhou Wang, Tao Sun, Yu Zhang and Yi-Bo Wang

    Version of Record online : 2 JUL 2015, DOI: 10.1002/jcc.23994

  19. The Electronic Structures of Small Nin (n=2–4) Clusters and Their Interactions with Ethylene and Triplet Oxygen: A Theoretical Study


    Volume 15, Issue 18, December 15, 2014, Pages: 4055–4066, Prof. Ali H. Pakiari and Farideh Pahlavan

    Version of Record online : 26 SEP 2014, DOI: 10.1002/cphc.201402467

  20. Fully ab initio protein-ligand interaction energies with dispersion corrected density functional theory

    Journal of Computational Chemistry

    Volume 33, Issue 21, 5 August 2012, Pages: 1730–1739, Jens Antony and Stefan Grimme

    Version of Record online : 9 MAY 2012, DOI: 10.1002/jcc.23004