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Glyoxal Oxidation Mechanism: Implications for the Reactions HCO + O2 and OCHCHO + HO2
Article on glyoxal oxidation mechanism and implications for the reactions HCO + O2 and OCHCHO + HO2.
Date:
January 22, 2015
Creator:
Faßheber, Nancy; Friedrichs, Gernot; Marshall, Paul & Glarborg, Peter
System:
The UNT Digital Library
Temperature and Pressure Dependence of the Reaction S + CS (+M) → CS2 (+M)
Article on temperature and pressure dependence of the reaction S + CS (+M) → CS2 (+M).
Date:
January 27, 2015
Creator:
Glarborg, Peter; Marshall, Paul & Troe, Jürgen
System:
The UNT Digital Library
Negative ion photoelectron spectroscopy confirms the prediction that D₃ₕ carbon trioxide (CO₃) has a singlet ground state
This article reports the NIPE spectrum of CO₃ and assign the peaks in it with the help of DFT and ab initio calculations.
Date:
November 2, 2015
Creator:
Hrovat, David A.; Hou, Gao-Lei; Chen, Bo; Wang, Xue-Bin & Borden, Weston T.
System:
The UNT Digital Library
Experimental and Computational Studies of the Kinetics of the Reaction of Atomic Hydrogen with Methanethiol
Article on experimental and computational studies of the kinetics of the reaction of atomic hydrogen with methanethiol.
Date:
April 14, 2015
Creator:
Kerr, Katherine E.; Alecu, I. M.; Thompson, Kristopher; Gao, Yide & Marshall, Paul
System:
The UNT Digital Library
Pseudopotential-Based Correlation Consistent Composite Approach (rp-ccCA) for First- and Second-Row Transition Metal Thermochemistry
This article uses the relativistic-pseudopotential correlation consistent approach (rp-ccCA) to determine the enthalpy of formation of 24 first row (3d) transition metal compounds.
Date:
May 22, 2015
Creator:
Manivasagam, Sindhu; Laury, Marie L. & Wilson, Angela K.
System:
The UNT Digital Library
Multireference Character for 4D Transition Metal-Containing Molecules
This article proposes new criteria, namely T₁ ≥ 0.045, D₁ ≥ 0.120, and %TAE ≥ 10%, as a gauge for 4d transition metal-containing molecules to predic the possible need to employ multireference (MR) wave function-based methods to describe energetic and spectroscopic properties.
Date:
October 14, 2015
Creator:
Wang, Jiaqi; Manivasagam, Sivabalan & Wilson, Angela K.
System:
The UNT Digital Library