College of Computing / Georgia Institute of Technology / /
IndustryTerm
minimum-energy configuration / representative hydrocarbon systems / Zero-point vibrational energy corrections / low-pressure chemical vapor deposition4 / excess hydrogen gas / initio bare energy differences / gas-phase hydrocarbons / hydrogen abstraction tool / potential energy surfaces / potential energy surface / analytic energy gradients / open-shell systems / energy lowerings / possible applications / metal-solvated carbon / precursor hydrocarbon gas / activation energy / molecular systems / zero-point vibrational energy correction / energy / performed using analytic energy gradients / /
Movie
W. 3 / W. 3 3 / /
NaturalFeature
Symmetric Reactions Barrier heights / /
Organization
School of Chemistry and Biochemistry / Institute for Molecular Manufacturing / Georgia Institute of Technology / Atlanta / College of Computing / Center for Computational Molecular Science and Technology / /
Person
Ralph C. Merkle / Robert A. Freitas Jr. / David Sherrill / /
High-level Ab Initio Studies of Hydrogen Abstraction from Prototype Hydrocarbon Systems Berhane Temelso,a C. David Sherrill,a∗ Ralph C. Merkle,b∗ and Robert A. Freitas Jr.c∗ a