Results 41 to 50 of about 61 (58)

Voronoi deformation density (VDD) charges: Assessment of the Mulliken, Bader, Hirshfeld, Weinhold, and VDD methods for charge analysis

Journal of Computational Chemistry, 2004
Celia Fonseca Guerra, Jan-Willem Handgraaf, Evert Jan Baerends   +2 more
exaly  

Fast, efficient generation of high-quality atomic charges. AM1-BCC model: II. Parameterization and validation

Journal of Computational Chemistry, 2002
Christopher I Bayly
exaly  

Comparison of methods for deriving atomic charges from the electrostatic potential and moments

Journal of Computational Chemistry, 1998
Ulf Ryde
exaly  

Restrained electrostatic potential atomic partial charges for condensed-phase simulations of carbohydrates

Computational and Theoretical Chemistry, 2000
Robert J Woods
exaly  

The effect of pollutant charges on economic and environmental performances: Evidence from Shandong Province in China

Journal of Cleaner Production, 2019
Yuanbo Qiao, Xiaoyan Shao
exaly  

Redistribution of mobile surface charges of an oil droplet in water in applied electric field

Advances in Colloid and Interface Science, 2016
Mengqi Li, Dongqing Li
exaly  

Atomic charges for modeling metal–organic frameworks: Why and how

Journal of Solid State Chemistry, 2015
Said Hamad, Salvador R G Balestra, Rocio Bueno-Pérez   +2 more
exaly  

Fast, efficient generation of high-quality atomic charges. AM1-BCC model: I. Method

Journal of Computational Chemistry, 2000
Christopher I Bayly
exaly  

Impact of fixed charges on the viability of self-consumption photovoltaics

Energy Policy, 2018
Juan Solano, MIGUEL C Brito
exaly  

Adsorption of amino acids at clay surfaces and implication for biochemical reactions: Role and impact of surface charges

Colloids and Surfaces B: Biointerfaces, 2019
Gang Yang
exaly