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Molecule / Water model / Hydroxide / Infrared spectroscopy / Chemical bond / Molecular dynamics / Chemistry / Computational chemistry / Crystal


Geochemical Transactions BioMed Central Open Access
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City

Newark / /

Company

Kendall / O2 / BioMed Central Ltd. / 2US Army Research Laboratory / Creative Commons / /

Country

United States / /

Currency

pence / /

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Facility

University of Delaware / The Pennsylvania State University / Environmental Systems Institute / University Park / Townsend Hall / /

IndustryTerm

minimum energy position / low-energy electron diffraction / energy-minimized bulk / energy minimization / energy cut-off input / energy minimizations / metal oxides / protoin / Variable-cell energy minimizations / metal atoms / quantum chemical calculations / metal oxide surfaces / energy / minimum energy structure / plane-wave kinetic energy cutoff / metal-oxygen bond distances / lower potential energy / energy difference gradients / potential energy surface / energy calculations / metal oxide-water interfaces / Energy-minimized structures / electrolyte solutions / space / lower energy cutoff / numerical solution / /

OperatingSystem

L3 / /

Organization

University of Delaware / The Pennsylvania State University / Earth & Environmental Systems Institute / /

Person

Donald L Sparks / Fe / James D Kubicki / Kristian W Paul / /

/

Position

Corresponding author / model / /

ProvinceOrState

Maryland / Fe / Pennsylvania / Delaware / /

Technology

molecular modeling / X-ray / spectroscopy / Simulation / /

URL

http /

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