Supercomputer Institute / University of Minnesota / /
IndustryTerm
electronic ground-state energy / chemical applications / integrated path integral free-energy perturbation / chemical reactions / integral free energy / potential applications / free energy perturbation / free-energy difference / average difference potential energy z½r / free energy / free-energy perturbation / gas-phase techniques / free-energy / quantum free energy / path integral centroid free energy / model systems / free energy simulation / potential energy / free-energy perturbation technique10 / free-energy perturbation scheme / biomolecular systems / activation free energy / chemical reaction / potential-energy surface / computed free-energy barrier / energy / /
Organization
centroid path transition state ensemble / Royal Society of Chemistry / Chemistry and Supercomputer Institute / University of Minnesota / YAO FAN AND SHUHUA MA Department of Chemistry / /
Person
ALESSANDRO CEMBRAN / DAN T. MAJOR / KIN-YIU WONG / Rudolf K. Allemann / Nigel S. Scrutton / /
Position
hb / Vp ½rðt1 / /
ProgrammingLanguage
FL / /
ProvinceOrState
Minnesota / /
Technology
a third algorithm / second algorithm / simulation / two algorithms / /
CHAPTER 5 Kinetic Isotope Effects from Hybrid Classical and Quantum Path Integral Computations JIALI GAO, KIN-YIU WONG, DAN T. MAJOR,