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Including charge penetration effects in molecular modeling
Bo Wang,
Donald G. Truhlar
College of Science & Engineering
Chemistry (Twin Cities)
Research output
:
Contribution to journal
›
Article
›
peer-review
80
Scopus citations
Overview
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Keyphrases
Atomic Charges
66%
Atomic number
33%
Central Potential
33%
Charge Density
66%
Charge Penetration
100%
Core Electrons
33%
Electronic Orbital
33%
Electrostatic Effect
66%
Electrostatic Energy
66%
Electrostatic Interaction
33%
Electrostatic Modeling
33%
Exchange Energy
33%
Exponential Parameter
66%
Hartree-Fock
33%
Induction Energy
33%
Intermolecular Interactions
33%
Mechanical Method
66%
Modeling Approximation
33%
Molecular Modeling
100%
Non-metal Elements
33%
Pairwise Interaction
33%
Penetration Effect
100%
Point Charge
66%
Quantum Mechanical
100%
Rare Gases
33%
Slater-type Orbitals
66%
Symmetry-adapted Perturbation Theory
33%
Valence Electron Concentration
33%
Valence Electrons
33%
Chemistry
Atomic Number
50%
Charge Density
100%
Charge Distribution
50%
electronics
50%
Electrostatic Interaction
50%
Intermolecular Force
50%
k·p perturbation theory
50%
Molecular Model
100%
Noble Gas Atom
50%
Perturbation Theory
50%
Slater Type Orbital
100%
Valence Electron Density
50%
Engineering
Atomic Number
50%
Carrier Concentration
50%
Charge Density
100%
Dominant Component
50%
Exchange Energy
50%
Finite Extent
50%
Illustrates
50%
Mols
100%
Outer Part
50%
Material Science
Carrier Concentration
50%
Density
100%
Electrostatic Interaction
50%
Inert Gas
50%
Physics
Charge Distribution
16%
Electron Density
16%
Electrostatics
100%
Energy Transfer
16%
Intermolecular Force
16%
Perturbation Theory
16%
Rare Gas
16%