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The Journal of Physical Chemistry Letters|October 4, 2019
Design of a One-Dimensional Stacked Spin Peierls System with Room-Temperature Switching from Quantum Mechanical PredictionsHao Yang, Tao Cheng, William A Goddard, et al.Journal of Medicinal Chemistry|December 30, 2003
HierVLS hierarchical docking protocol for virtual ligand screening of large-molecule databasesWely B Floriano, Nagarajan Vaidehi, Georgios Zamanakos, et al.The Journal of Chemical Physics|January 11, 2005
An extended hybrid density functional (X3LYP) with improved descriptions of nonbond interactions and thermodynamic properties of molecular systemsXin Xu, Qingsong Zhang, Richard P Muller, et al.The Journal of Chemical Physics|April 8, 2017
Polarizable charge equilibration model for predicting accurate electrostatic interactions in molecules and solidsSaber Naserifar, Daniel J Brooks, William A Goddard, et al.The Journal of Chemical Physics|May 10, 2015
First principles-based multiparadigm, multiscale strategy for simulating complex materials processes with applications to amorphous SiC filmsSaber Naserifar, William A Goddard, Theodore T Tsotsis, et al.Journal of the American Chemical Society|May 25, 2018
Explanation of Dramatic pH-Dependence of Hydrogen Binding on Noble Metal Electrode: Greatly Weakened Water Adsorption at High pHTao Cheng, Lu Wang, Boris V Merinov, et al.Chemical Society Reviews|April 23, 2009
Recent advances on simulation and theory of hydrogen storage in metal-organic frameworks and covalent organic frameworksSang Soo Han, José L Mendoza-Cortés, William A GoddardThe Journal of Chemical Physics|April 17, 2009
Structure of polyamidoamide dendrimers up to limiting generations: a mesoscale descriptionPrabal K Maiti, Youyong Li, Tahir Cagin, et al.The Journal of Physical Chemistry. A|December 23, 2011
High H2 uptake in Li-, Na-, K-metalated covalent organic frameworks and metal organic frameworks at 298 KJosé L Mendoza-Cortés, Sang Soo Han, William A GoddardProceedings of the National Academy of Sciences of the United States of America|November 25, 2011
A fast doubly hybrid density functional method close to chemical accuracy using a local opposite spin ansatzIgor Ying Zhang, Xin Xu, Yousung Jung, et al.Pageof 76