海量图书期刊资源,随时随地畅享阅读乐趣
Electrostatic forces in the Poisson-Boltzmann systemsXiao, Li; Cai, Qin; Ye, Xiang; Wang, Jun; Luo, Ray · The Journal of Chemical Physics · 2013
Dielectric boundary force in numerical Poisson–Boltzmann methods: Theory and numerical strategiesQin Cai; Xiang Ye; Jun Wang; Ray Luo · 2011
On-the-Fly Numerical Surface Integration for Finite-Difference Poisson–Boltzmann MethodsCai, Qin; Ye, Xiang; Wang, Jun; Luo, Ray · Journal of Chemical Theory and Computation · 2011
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