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pro vyhledávání: '"Colin K. Egan"'
Autor:
Ali Hassanali, Colin K. Egan
Publikováno v:
Entropy, Vol 26, Iss 9, p 749 (2024)
The solvent-induced interactions (SIIs) between flexible solutes can be separated into two distinct components: the solvation-induced conformational effect and the joint solvation interaction (JSI). The JSI quantifies the thermodynamic effect of the
Externí odkaz:
https://doaj.org/article/53ea99c6f91f4edea1a52608dc753d75
Autor:
Victor Naden Robinson, Raja Ghosh, Colin K. Egan, Marc Riera, Christopher Knight, Francesco Paesani, Ali Hassanali
Publikováno v:
The Journal of chemical physics. 156(19)
Non-polarizable empirical potentials have been proven to be incapable of capturing the mixing of methane–water mixtures at elevated pressures. Although density functional theory-based ab initio simulations may circumvent this discrepancy, they are
Publikováno v:
Journal of Chemical Theory and Computation. 16:5422-5424
Autor:
Colin K. Egan, Francesco Paesani
Publikováno v:
Journal of Chemical Theory and Computation. 15:4816-4833
Publikováno v:
Journal of chemical theory and computation. 16(5)
Interaction energies of alkali ion–water dimers, M+(H2O), and trimers, M+(H2O)2, with M = Li, Na, K, Rb, and Cs, are investigated using various many-body potential energy functions and exchange–cor...
Interaction energies of alkali ion−water dimers, M+(H2O), and trimers, M+(H2O)2, with M = Li, Na, K, Rb, Cs, are investigated using various many-body potential energy functions, and exchange correlation functionals selected across the hierarchy of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3a355f0b09d96a9505ea0b408fddd87d
https://doi.org/10.26434/chemrxiv.11719821
https://doi.org/10.26434/chemrxiv.11719821
Autor:
Colin K. Egan, Francesco Paesani
Publikováno v:
Journal of Chemical Theory and Computation. 14:1982-1997
The importance of many-body effects in the hydration of the hydroxide ion (OH–) is investigated through a systematic analysis of the many-body expansion of the interaction energy carried out at the CCSD(T) level of theory, extrapolated to the compl
Autor:
Francesco Paesani, Colin K. Egan
The importance of many-body effects in the hydration of the hydronium ion (H3O+) is investigated through a systematic analysis of the many-body expansion of the interaction energy carried out at the coupled cluster level of theory for the low-lying i
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b7191ca5c12375fccf0cd3699185653b
https://doi.org/10.26434/chemrxiv.8068793
https://doi.org/10.26434/chemrxiv.8068793
Publikováno v:
Journal of chemical theory and computation. 15(5)
Interaction energies of halide-water dimers, X
Interaction energies of halide-water dimers, X-(H2O), and trimers, X-(H2O)2, with X = F, Cl, Br, and I, are investigated using various many-body models and exchange-correlation functionals selected across the hierarchy of density functional theory (D
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ee885e77d9074410efe92fdec6ce6eeb
https://doi.org/10.26434/chemrxiv.7613042.v1
https://doi.org/10.26434/chemrxiv.7613042.v1