Efficient solvation free energy simulations: impact of soft-core potential and a new adaptive λ-spacing method
Sign Up to like & getrecommendations! Published in 2017 at "Molecular Physics"
DOI: 10.1080/00268976.2017.1292008
Abstract: ABSTRACT The calculation of Gibbs free energy of solvation ΔG is commonly applied to predict the solubility of solutes in different solvents. The transition path between the thermodynamic end states of full and non-existent solute–solvent… read more here.
Keywords: energy; core potential; adaptive spacing; soft core ... See more keywords
Computing UV-vis spectra of 1-bromo-1-propene: a comparison of model core potential and all-electron basis sets
Sign Up to like & getrecommendations! Published in 2017 at "Canadian Journal of Chemistry"
DOI: 10.1139/cjc-2016-0518
Abstract: Vacuum ultraviolet (VUV) spectroscopy can be used to identify different isomers in complicated mixtures of many molecules. In this work, calculated VUV spectra are compared with spectra of experimental mixtures to benchmark appropriate computational methods.… read more here.
Keywords: core potential; basis sets; model core;