Optimal Site Charge Models for Molecular Electrostatic Potentials

DOI10.1080/08927020410001680769MaRDI QIDQ4651318zbMATH OpenOpenAlexFDO

Authors Panagiotis G. Karamertzanis, Constantinos C. Pantelides

Publication date 21 February 2005

Published in Molecular Simulation (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1080/08927020410001680769

zbMATH Keywords

confidence intervalscyclobutaneelectrostatic potentialsglobal optimizationsite charges

Mathematics Subject Classification ID

Molecular physics (81V55)

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Cites work

• Application of deterministic low-discrepancy sequences in global optimization
• On the distribution of points in a cube and the approximate evaluation of integrals
• Stochastic global optimization methods part I: Clustering methods
• Stochastic global optimization methods part II: Multi level methods

Cited in

(9)

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• Molecular nuclear fields: a naïve perspective
• Completely soft molecular electrostatic potentials (CoSMEP) and total density functions
• scientific article; zbMATH DE number 1335852 (Why is no real title available?)
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• Application of changes in atomic charges resulting from different electrochemical oxidation mechanisms for the estimation of the first oxidation potential of flavonoids
• New potential model for molecular dynamic simulation of liquid HF. I—Parameter optimization for charge equilibration method
• Net-Q model with charge transfer and polarization for molecular dynamics

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