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There are 5321 results for: content related to: Linearity condition for orbital energies in density functional theory (IV): Determination of range-determining parameter

  1. Linearity condition for orbital energies in density functional theory (III): Benchmark of total energies

    Journal of Computational Chemistry

    Volume 34, Issue 14, 30 May 2013, Pages: 1218–1225, Yutaka Imamura, Rie Kobayashi and Hiromi Nakai

    Version of Record online : 13 FEB 2013, DOI: 10.1002/jcc.23243

  2. Molecular structures, thermochemistry, and electron affinities for the dichlorine oxides: Cl2On/Cl2Omath image (n = 1–4)

    International Journal of Quantum Chemistry

    Volume 95, Issue 6, 2003, Pages: 731–757, Qianshu Li, Shunfeng Lü, Yaoming Xie, Paul V. R. Schleyer and Henry F. Schaefer III

    Version of Record online : 18 JUN 2003, DOI: 10.1002/qua.10634

  3. Oxidative addition of the ethane C[BOND]C bond to Pd. An ab initio benchmark and DFT validation study

    Journal of Computational Chemistry

    Volume 26, Issue 10, 30 July 2005, Pages: 1006–1020, G. Theodoor De Jong, Daan P. Geerke, Axel Diefenbach, Miquel Solà and F. Matthias Bickelhaupt

    Version of Record online : 6 MAY 2005, DOI: 10.1002/jcc.20233

  4. Refractive indices of organo-metallic and -metalloid compounds: A long-range corrected DFT study

    Journal of Computational Chemistry

    Volume 37, Issue 32, December 15, 2016, Pages: 2759–2769, Shintaro Maekawa, Krzysztof Moorthi and Yasuteru Shigeta

    Version of Record online : 6 OCT 2016, DOI: 10.1002/jcc.24501

  5. On the effect of the BSSE on intermolecular potential energy surfaces. Comparison of a priori and a posteriori BSSE correction schemes

    Journal of Computational Chemistry

    Volume 22, Issue 7, May 2001, Pages: 765–786, Pedro Salvador, Béla Paizs, Miquel Duran and Sándor Suhai

    Version of Record online : 9 APR 2001, DOI: 10.1002/jcc.1042

  6. Theoretical study of the excited-state double proton transfer in the (3-methyl-7-azaindole)-(7-azaindole) heterodimer

    Journal of Computational Chemistry

    Volume 33, Issue 20, 30 July 2012, Pages: 1701–1708, Xue-Fang Yu, Shohei Yamazaki and Tetsuya Taketsugu

    Version of Record online : 2 MAY 2012, DOI: 10.1002/jcc.23000

  7. Electronic structures of 3d-metal mononitrides

    Journal of Computational Chemistry

    Volume 27, Issue 3, February 2006, Pages: 267–276, Zhijian Wu

    Version of Record online : 7 DEC 2005, DOI: 10.1002/jcc.20314

  8. Influence of the exchange and correlation functional on the structure of amorphous Ge2Sb2Te5

    physica status solidi (b)

    Volume 252, Issue 2, February 2015, Pages: 260–266, Sebastiano Caravati and Marco Bernasconi

    Version of Record online : 21 OCT 2014, DOI: 10.1002/pssb.201451441

  9. Diels–Alder and Retro-Diels–Alder Cycloadditions of (1,2,3,4,5-Pentamethyl)cyclopentadiene to La@C2v-C82: Regioselectivity and Product Stability

    Chemistry - A European Journal

    Volume 19, Issue 14, April 2, 2013, Pages: 4468–4479, Marc Garcia-Borràs, Dr. Josep M. Luis, Prof. Dr. Marcel Swart and Prof. Dr. Miquel Solà

    Version of Record online : 10 FEB 2013, DOI: 10.1002/chem.201203517

  10. Molecules for materials: Germanium hydride neutrals and anions. Molecular structures, electron affinities, and thermochemistry of GeHn/GeHmath image (n = 0–4) and Ge2Hn/Ge2Hmath image (n = 0–6)

    Journal of Computational Chemistry

    Volume 23, Issue 16, December 2002, Pages: 1642–1655, Qian-Shu Li, Rui-Hua Lü, Yaoming Xie and Henry F. Schaefer III

    Version of Record online : 18 OCT 2002, DOI: 10.1002/jcc.10397

  11. The arsenic clusters Asn (n = 1–5) and their anions: Structures, thermochemistry, and electron affinities

    Journal of Computational Chemistry

    Volume 25, Issue 7, May 2004, Pages: 907–920, Yi Zhao, Wenguo Xu, Qianshu Li, Yaoming Xie and Henry F. Schaefer III

    Version of Record online : 5 MAR 2004, DOI: 10.1002/jcc.20014

  12. Intramolecular charge-transfer excitation energies from range-separated hybrid functionals using the Yukawa potential

    International Journal of Quantum Chemistry

    Volume 109, Issue 9, 2009, Pages: 1905–1914, Yoshinobu Akinaga and Seiichiro Ten-No

    Version of Record online : 6 MAR 2009, DOI: 10.1002/qua.22012

  13. Do Metal⋅⋅⋅Water Hydrogen Bonds Hold in Solution? Insight from Ab Initio Molecular Dynamics Simulations

    ChemPhysChem

    Volume 12, Issue 9, June 20, 2011, Pages: 1666–1668, Dr. Pietro Vidossich, Manuel Á. Ortuño, Dr. Gregori Ujaque and Prof. Agustí Lledós

    Version of Record online : 9 MAY 2011, DOI: 10.1002/cphc.201100234

  14. Intermolecular Interactions in Weak Donor–Acceptor Complexes from Symmetry-Adapted Perturbation and Coupled-Cluster Theory: Tetracyanoethylene–Benzene and Tetracyanoethylene–p-Xylene

    ChemPhysChem

    Volume 13, Issue 11, August 6, 2012, Pages: 2769–2776, Dennis Kuchenbecker and Prof. Dr. Georg Jansen

    Version of Record online : 13 JUN 2012, DOI: 10.1002/cphc.201200164

  15. Accurate description of van der Waals complexes by density functional theory including empirical corrections

    Journal of Computational Chemistry

    Volume 25, Issue 12, September 2004, Pages: 1463–1473, Stefan Grimme

    Version of Record online : 10 JUN 2004, DOI: 10.1002/jcc.20078

  16. Electronic structure of the S1 state in methylcobalamin: Insight from CASSCF/MC-XQDPT2, EOM-CCSD, and TD-DFT calculations

    Journal of Computational Chemistry

    Volume 34, Issue 12, 5 May 2013, Pages: 987–1004, Karina Kornobis, Neeraj Kumar, Piotr Lodowski, Maria Jaworska, Piotr Piecuch, Jesse J. Lutz, Bryan M. Wong and Pawel M. Kozlowski

    Version of Record online : 19 JAN 2013, DOI: 10.1002/jcc.23204

  17. Competitive diamond-like and endohedral fullerene structures of Si70

    Journal of Computational Chemistry

    Volume 32, Issue 7, May 2011, Pages: 1271–1278, Li-Zhen Zhao, Wan-Sheng Su, Wen-Cai Lu, C. Z. Wang and K. M. Ho

    Version of Record online : 15 DEC 2010, DOI: 10.1002/jcc.21708

  18. Functional dependence of excitation energy for pentacene/C60 model complex in the nonempirically tuned long-range corrected density functional theory

    International Journal of Quantum Chemistry

    Volume 113, Issue 3, 5 February 2013, Pages: 252–256, Takuya Minami, Soichi Ito and Masayoshi Nakano

    Version of Record online : 23 FEB 2012, DOI: 10.1002/qua.24023

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

    ChemPhysChem

    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

  20. Theoretical study of the structural, vibrational, and topologic properties of the charge distribution of the molecular complexes between thiophene and Brönsted acid sites of zeolites

    International Journal of Quantum Chemistry

    Volume 87, Issue 4, 2002, Pages: 240–253, Humberto Soscún, Olga Castellano, Javier Hernández and Alan Hinchliffe

    Version of Record online : 13 NOV 2001, DOI: 10.1002/qua.1087