A density functional study of van der Waals interactions

Keywords

van der Waals force, Density functional theory, Range (aeronautics), Hybrid functional, Van der Waals surface

References

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Cited by

• Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections.Jeng‐Da Chai, Martin Head-Gordon — 2008
• π-Stacking on Density Functional Theory: A ReviewTakao Tsuneda, Tetsuya Taketsugu — 2014
• Quantum-chemical study of CHCl3-SO2 association.Michael Hippler — 2005
• Accurate interaction energies at density functional theory level by means of an efficient dispersion correction.Alisa Krishtal, Kenno Vanommeslaeghe, András Olasz — 2009
• Vibrational behavior of adsorbed CO2 on single-walled carbon nanotubes.Wai‐Leung Yim, Oleg Byl, John T. Yates — 2004
• Oxocomplexes of Mo(VI) and W(VI) with 8-hydroxyquinoline-5-sulfonate in solution: structural studies and the effect of the metal ion on the photophysical behaviour.M. Luísa Ramos, Licínia L. G. Justino, Paulo E. Abreu — 2015
• Properties of noncovalent tetraphenylporphine···C60 dyads as studied by different long-range and dispersion-corrected DFT functionals.Oscar Amelines-Sarria, Vladimir A. Basiuk, Víctor Duarte-Alaniz — 2015
• Quantum mechanical estimation of Abraham hydrogen bond parameters using 1:1 donor–acceptor complexesObaidur Rahaman, Douglas J. Doren, Dominic M. Di Toro — 2014
• Assessment of a long-range corrected hybrid functional.Oleg A. Vydrov, Gustavo E. Scuseria — 2006
• Dispersion-free component of non-covalent interaction via mutual polarization of fragment densities.Marcin Modrzejewski, Łukasz Rajchel, M. M. Szczȩśniak — 2012
• Nonlinear optical property calculations by the long-range-corrected coupled-perturbed Kohn-Sham method.Muneaki Kamiya, Hideo Sekino, Takao Tsuneda — 2005
• Why are the Interaction Energies of Charge-Transfer Complexes Challenging for DFT?Stephan N. Steinmann, Cyril Piemontesi, Aurore Delachat — 2012
• The porphyrin-C60 non-bonded interaction: an ab initio MO and DFT studyMichael J. Shephard, Michael N. Paddon‐Row — 2002
• Comparative theoretical study of single-wall carbon and boron-nitride nanotubesBrahim Akdim, Ruth Pachter, Xiaofeng Duan — 2003
• The self-interaction error and the description of non-dynamic electron correlation in density functional theoryJürgen Gräfenstein, Dieter Cremer — 2009
• Dispersion energy evaluated by using locally projected occupied and excited molecular orbitals for molecular interaction.Suehiro Iwata — 2011
• Long-range/short-range separation of the electron-electron interaction in density functional theoryJulien Toulouse, F. Colonna, Andreas Savin — 2004
• Tuned CAM-B3LYP functional in the time-dependent density functional theory scheme for excitation energies and properties of diarylethene derivativesKatsuki Okuno, Yasuteru Shigeta, Ryohei Kishi — 2012
• Time-dependent density-functional theory based on optimized effective potentials for van der Waals forces.So Hirata — 2005
• Long-range corrected density functional theory with optimized one-parameter progressive correlation functional (LC-BOP12 and LCgau-BOP12)Jong‐Won Song, Kimihiko Hirao — 2013

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