Showing results (751-760 of 11,259) with videos related to
Sort By:
Pageof 1,126
Journal of Chemical Theory and Computation|September 13, 2016
An Integral-Direct Linear-Scaling Second-Order Møller-Plesset ApproachPéter R Nagy, Gyula Samu, Mihály KállayJournal of Chemical Theory and Computation|June 22, 2017
Hybrid CPU/GPU Integral Engine for Strong-Scaling Ab Initio MethodsJörg Kussmann, Christian OchsenfeldJournal of Chemical Theory and Computation|June 23, 2017
DFT Simulation of Structural and Optical Properties of 9-Aminoacridine Half-Sandwich Ru(II), Rh(III), and Ir(III) Antitumoral Complexes and Their Interaction with DNAJosé Pedro Cerón-Carrasco, José Ruiz, Consuelo Vicente, et al.Journal of Chemical Theory and Computation|February 18, 2010
CHARMM Additive All-Atom Force Field for Glycosidic Linkages between HexopyranosesOlgun Guvench, Elizabeth R Hatcher, Richard M Venable, et al.Journal of Chemical Theory and Computation|February 18, 2010
Optimization of Spin-Unrestricted Density Functional Theory for Redox Properties of Rubredoxin Redox Site AnaloguesShuqiang Niu, Jeffrey A Nichols, Toshiko IchiyeJournal of Chemical Theory and Computation|February 18, 2010
Quantifying Correlations Between Allosteric Sites in Thermodynamic EnsemblesChristopher L McClendon, Gregory Friedland, David L Mobley, et al.Journal of Chemical Theory and Computation|February 18, 2010
Through-Space Effects of Substituents Dominate Molecular Electrostatic Potentials of Substituted ArenesSteven E Wheeler, K N HoukJournal of Chemical Theory and Computation|September 23, 2016
Modeling Liquid Photoemission Spectra: Path-Integral Molecular Dynamics Combined with Tuned Range-Separated Hybrid FunctionalsDaniel Hollas, Eva Muchová, Petr SlavíčekJournal of Chemical Theory and Computation|September 27, 2016
Relativistic Two-Component Particle-Particle Tamm-Dancoff ApproximationDavid Williams-Young, Franco Egidi, Xiaosong LiJournal of Chemical Theory and Computation|June 1, 2017
Attach-Pull-Release Calculations of Ligand Binding and Conformational Changes on the First BRD4 BromodomainGermano Heinzelmann, Niel M Henriksen, Michael K GilsonPageof 1,126