Ab initio thermochemistry of the hydrogenation of hydrocarbon radicals using silicon-, germanium-, tin-, and lead-substituted methane and isobutane.

An ab Initio Study on the Oxidative Coupling of Methane over a Lithium-Doped MgO Catalyst: Surface Defects and Mechanism

We present a study on the catalytic cycle responsible for coupling of methane by molecular oxygen over a lithium-doped magnesium oxide catalyst. To elucidate the mechanism by which methyl radicals are produced and the active sites are regenerated, geometries and energies of relevant reaction intermediates were determined using an ab initio embedded cluster model. Our results suggest a new mecha...

Insertion of Mono- vs. Bi- vs. Trivalent Atoms in Prospective Active Electrode Materials for Electrochemical Batteries: An ab Initio Perspective

Rational design of active electrode materials is important for the development of advanced lithium and post-lithium batteries. Ab initio modeling can provide mechanistic understanding of the performance of prospective materials and guide design. We review our recent comparative ab initio studies of lithium, sodium, potassium, magnesium, and aluminum interactions with different phases of several...

Ab initio interaction potential of methane and carbon dioxide: Calculation of second-virial coefficient

An interaction potential at different orientation for the CH4 and CO2 complex was derived at theB3LYP level of theory and 6-31+G* basis sets. The potential energy surface was computed on somemolecular geometries. The complete basis set limit of the interaction energies were fitted to wellknownanalytical functions. To determine the second virial coefficients B, U(r) is used to obtain themodel’s ...

AB INITIO THERMOCHEMISTRY OF ATMOSPHERICALLY IMPORTANT SMALL MOLECULES AND RADICALS Doctoral (Ph.D.) theses

Ab initio Study and NBO Analysis of Conformational Properties of 2-Substituted Cyclohexane-1,3-diones and its Analogues Containing S and Se Atoms

NBO analysis, hybrid density functional theory (B3LYP/6-311+G**) and ab initio molecular orbital (HF/6-311+G**) based methods were used to study the anomeric effects (AE), electrostatic interactions, dipole-dipole interactions and steric repulsion effects on the conformational properties of 2-methoxy- (1), 2-methylthio- (2), 2-methylseleno- (3), 2-fluoro- (4), 2-chloro- (5) and 2-bromocyclohexa...