海量图书期刊资源,随时随地畅享阅读乐趣
Non-Born−Oppenheimer Molecular DynamicsJasper, Ahren W.; Nangia, Shikha; Zhu, Chaoyuan; Truhlar, Donald G. · Accounts of Chemical Research · 2006
Introductory lecture: Nonadiabatic effects in chemical dynamicsJasper, Ahren W.; Zhu, Chaoyuan; Nangia, Shikha; Truhlar, Donald G. · Faraday Discussions · 2004
Non-Born–Oppenheimer trajectories with self-consistent decay of mixingZhu, Chaoyuan; Jasper, Ahren W.; Truhlar, Donald G. · The Journal of Chemical Physics · 2004
Coherent switching with decay of mixing: An improved treatment of electronic coherence for non-Born–Oppenheimer trajectoriesZhu, Chaoyuan; Nangia, Shikha; Jasper, Ahren W.; Truhlar, Donald G. · The Journal of Chemical Physics · 2004
Gaussian Expansions of OrbitalsMcKemmish, Laura K.; Gill, Peter M. W. · Journal of Chemical Theory and Computation · 2012
Free Energy Guided SamplingZhou, Ting; Caflisch, Amedeo · Journal of Chemical Theory and Computation · 2012
On Reaction Coordinate OptimalityKrivov, Sergei V. · Journal of Chemical Theory and Computation · 2013
Metadynamics with Adaptive GaussiansBranduardi, Davide; Bussi, Giovanni; Parrinello, Michele · Journal of Chemical Theory and Computation · 2012
Symmetry Conservation in Fukui FunctionsFlores-Moreno, Roberto · Journal of Chemical Theory and Computation · 2010
Transient Polymorphism in NaClGiberti, Federico; Tribello, Gareth A.; Parrinello, Michele · Journal of Chemical Theory and Computation · 2013
Developments in Theoretical ChemistryMcCoy, Anne B.; Scuseria, Gustavo E. · Journal of Chemical Theory and Computation · 2014
Connecting Pauling and Mulliken ElectronegativitiesHerrick, David R. · Journal of Chemical Theory and Computation · 2005