نتایج جستجو برای: water gas shift wgs

تعداد نتایج: 900410  

Journal: :The journal of physical chemistry. A 2011
Sarom Sok Soohaeng Y Willow Federico Zahariev Mark S Gordon

The combined time-dependent density functional theory effective fragment potential method (TDDFT/EFP1) is applied to a study of the solvent-induced shift of the lowest singlet π → π* charge-transfer excited state of p-nitroaniline (pNA) from the gas to the condensed phase in water. Molecular dynamics simulations of pNA with 150 EFP1 water molecules are used to model the condensed-phase and gene...

2005
Nobuyuki Matubayasi Masaru Nakahara

The chemical equilibria concerning formic acid are computationally investigated in water over a wide range of thermodynamic conditions. The solvation free energies for relevant C1 compounds are evaluated in the method of energy representation, and are used to assess the solvent effect on the formic acid reactions. In the two competitive decomposition processes of formic acid, the solvent strong...

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