York / Boca Raton / Barcelona / Minneapolis / Ramat-Gan / New York / /
Company
CRC Press / McGraw-Hill / Oxford University Press / Wiley InterScience / Garrett / Wiley Periodicals Inc. / /
Country
Spain / /
Currency
pence / / /
Facility
Barcelona Supercomputing Center / Bar-Ilan University / Supercomputing Institute / University of Minnesota / /
IndustryTerm
integrated path integral-free energy perturbation / phase systems / free energy / free energy difference / computed free energy / path integral centroid free energy / enzyme systems / path integral-free energy perturbation / mechanical free energy / activation free energy / chemical reaction / aqueous solution / gas phase reaction / average potential energy / large systems / enzyme active site / chemical reactions / zero-point energy / quantum free energy / computed energy / model systems / potential energy / secondary site / potential energy surface / estimated free energy / /
NaturalFeature
EA-VTST/MT / /
Organization
Bar-Ilan University / Department of Chemistry / centroid path transition state ensemble / Barcelona Supercomputing Center / Oxford University / Chemistry and Supercomputing Institute / University of Minnesota / /
Person
Taylor / Francis / Tildesley / Modesto Orozco / Jordi Girona / /
Combined QM/MM and Path Integral Simulations of Kinetic Isotope Effects in the Proton Transfer Reaction Between Nitroethane and Acetate Ion in Water JIALI GAO,1,2 KIN-YIU WONG,1 DAN T. MAJOR1,3 1