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Polarization in electrostatics and circuits: Computing and visualizing surface charge distributions
Article describing an algorithm or computing the detailed surface charge distributions in equilibrium electrostatic situations and in steady-state DC circuits, and discuss the results of the computations of surface charge distributions for several systems.
Date:
December 14, 2018
Creator:
Chabay, Ruth & Sherwood, Bruce
System:
The UNT Digital Library
Computational Study of 3d Metals and Their Influence on the Acidity of Methane C–H Bonds
Article describes experiment where CCSD(T) methods in conjunction with correlation consistent basis sets were used to predict the pKa for the deprotonation of methane in a 3d metal ion adduct, [M···CH4]+ (M = Sc–Cu), in dimethyl sulfoxide solvent, which is modeled by the SMD continuum solvent model.
Date:
November 19, 2019
Creator:
Zhou, Christopher X. & Cundari, Thomas R., 1964-
System:
The UNT Digital Library