Zobrazeno 1 - 10
of 153
pro vyhledávání: '"Fu-Ming Tao"'
Publikováno v:
Chinese Journal of Chemical Physics. 31:503-509
A new potential energy surface (PES) for the atmospheric formation of sulfuric acid from OH+SO2 is investigated using density functional theory and high-level ab initio molecular orbital theory. A pathway focused on the new PES assumes the reaction t
Publikováno v:
The Journal of Physical Chemistry A. 121:226-237
The effects on the hydrolysis of NO2 in the presence of methylamine and dimethylamine molecules were investigated by theoretical calculations of a series of the molecular clusters 2NO2-mH2O–CH3NH2 (m = 1–3) and 2NO2-mH2O-(CH3)2NH (m = 1, 2). With
Publikováno v:
Computational and Theoretical Chemistry. 1076:11-16
The hydrolysis reaction of sulfur dioxide (SO2) to form sulfurous acid involving additional sulfurous acid (H2SO3) was investigated using high-level computational methods. With H2SO3, the reaction takes place via a double proton transfer process with
Publikováno v:
Environmental Science & Technology. 49:13112-13120
The deposition and hydrolysis reaction of SO2 + H2O in small clusters of sulfuric acid and water are studied by theoretical calculations of the molecular clusters SO2-(H2SO4)n-(H2O)m (m = 1,2; n = 1,2). Sulfuric acid exhibits a dramatic catalytic eff
Publikováno v:
The Journal of Physical Chemistry A. 119:102-111
Effects of ammonia and water molecules on the hydrolysis of sulfur dioxide are investigated by theoretical calculations of two series of the molecular clusters SO2-(H2O)n (n = 1–5) and SO2-(H2O)n-NH3 (n = 1–3). The reaction in pure water clusters
Publikováno v:
Computational and Theoretical Chemistry. 1049:82-89
A systematic ab initio study was carried out to investigate the π–π intermolecular interaction in the pyridine dimer. Potential energy curves were calculated for eight major configurations at second-order Moller–Plesset approximation (MP2) usin
Publikováno v:
Polyhedron. 70:29-38
Recent discoveries involving the roles of nitric oxide in humans have stimulated intense interest in transition metal nitrosyl complexes. A series of dinitrosyl iron complexes with the formula [(DPPX)Fe(NO)2], {DPPX = 1,2-bis(diphenylphosphino)benzen
Publikováno v:
The Journal of Physical Chemistry A. 118:1451-1468
Thermodynamically stable small clusters of oxalic acid (CO2H)2, ammonia (NH3), and water (H2O) are studied through quantum chemical calculations. The (CO2H)2-NH3 core system with up to three waters of hydration was examined by B3LYP density functiona
Autor:
Xiao-Ying Sun, Zhi-Ru Li, Di Wu, Chia-Chung Sun, Serge Gudowski, Fu-Ming Tao, Janda, Kenneth C.
Publikováno v:
Journal of Chemical Physics; 10/1/2005, Vol. 123 Issue 13, p134304, 9p, 4 Diagrams, 4 Charts, 1 Graph
Publikováno v:
Computational and Theoretical Chemistry. 1018:6-12
The reaction mechanism of nitric oxide with four hydroxycyclohexadienyl peroxyl radicals from the oxidation of benzene in the troposphere has been investigated using the UB3LYP/6-311++G(d,p) density functional theory (DFT) method. The title reaction