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Journal of Computational Chemistry|May 17, 2013
Performance of density functional theory in computing nonresonant vibrational (hyper)polarizabilitiesIreneusz W Bulik, Robert Zaleśny, Wojciech Bartkowiak, et al.Journal of Computational Chemistry|June 27, 2013
A high-accuracy theoretical study of the CH(n)P systems n = 1-3Ringo Rey-Villaverde, Hubert Cybulski, Jesús R Flores, et al.Journal of Computational Chemistry|June 19, 2013
Polarization functions for the modified m6-31G basis sets for atoms Ga through KrAlexander V MitinJournal of Computational Chemistry|July 6, 2013
Auxiliary basis sets for density-fitting second-order Møller-Plesset perturbation theory: weighted core-valence correlation consistent basis sets for the 4d elements Y-PdJ Grant HillJournal of Computational Chemistry|July 6, 2013
Efficient optimization of van der Waals parameters from bulk propertiesSteven K Burger, G Andrés CisnerosJournal of Computational Chemistry|July 9, 2013
1,3-Dipolar cycloadditions of Stone-Wales defective single-walled carbon nanotubes: A theoretical studyTao Yang, Xiang Zhao, Shigeru NagaseJournal of Computational Chemistry|June 28, 2013
A polarizable ellipsoidal force field for halogen bondsLikai Du, Jun Gao, Fuzhen Bi, et al.Journal of Computational Chemistry|June 28, 2013
First principle and ReaxFF molecular dynamics investigations of formaldehyde dissociation on Fe(100) surfaceTakahiro Yamada, Donald K Phelps, Adri C T van DuinJournal of Computational Chemistry|July 2, 2013
Multiscale geometric modeling of macromolecules II: Lagrangian representationXin Feng, Kelin Xia, Zhan Chen, et al.Journal of Computational Chemistry|March 20, 2013
Automated discovery of chemically reasonable elementary reaction stepsPaul M ZimmermanPageof 595