Search Results - "Martell, Jaime M"

DFT and experimental study of the structure and vibrational spectra of 2-(benzylthio)-N-{pyridinylmethylidene}anilines by Alberto Acosta-Ramirez, J., Larade, Mathew C., Lloy, Samantha M., Cross, Edward D., McLellan, Beth M., Martell, Jaime M., McDonald, Robert, Bierenstiel, Matthias

“…► Synthesis and characterization of 2-(benzylthio)-N-{pyridinyl-4-methylidene}aniline. ► X-ray structure analysis of…”
Get full text

Theoretical Study of Pyridoxine (Vitamin B6) Photolysis by Wu, Min, Xu, Qi, Strid, Åke, Martell, Jaime M, Eriksson, Leif A

“…Two different reaction types for the photolysis of pyridoxinearomatic ring-opening and photodissociationhave been studied in the Density Functional Theory…”
Get full text

Comparisons between Density Functional Theory and Conventional ab Initio Methods for 1,2-Elimination of HF from 1,1,1-Trifluoroethane:  Test Case Study for HF Elimination from Fluoroalkanes by Martell, Jaime M, Beaton, Paul T, Holmes, Bert E

“…Density functional theory, DFT, and high-level conventional ab initio calculations, together with RRKM calculations, have been employed to study the nature of…”
Get full text

Unimolecular Reaction Kinetics of CF2ClCF2CH3 and CF2ClCF2CD3:  Experimental Evidence for a Novel 1,2-FCl Rearrangement Pathway by Burgin, Maria O, Heard, George L, Martell, Jaime M, Holmes, Bert E

“…Chemically activated CF2ClCF2CH3 and CF2ClCF2CD3, containing 98.5 and 100 kcal/mol of internal energy, respectively, were formed in the gas phase from the…”
Get full text

Assessment of Basis Set and Functional Dependencies in Density Functional Theory:  Studies of Atomization and Reaction Energies by Martell, Jaime M, Goddard, John D, Eriksson, Leif A

“…In search of the optimal combination of basis set and exchange-correlation potential, we have investigated the dependence of the atomization energies (D 0) and…”
Get full text

Molecular decompositions of acetaldehyde and formamide: theoretical studies using Hartree-Fock, Moller-Plesset and density functional theories by MARTELL, By JAIME M., GODDARD, HENGTAI YU and JOHN D.

“…Optimized geometries and vibrational frequencies for all reactants, transition states and products of the unimolecular decompositions of acetaldehyde (CH 3…”
Get full text

Ab initio studies of reactions of hydroxyl radicals with fluorinated ethanes by Martell, Jaime M, Boyd, Russell J

Get full text

Effects of electron correlation on the series C2HnF6-n (n = 0-6): geometries, total energies, and C-C and C-H bond dissociation energies by Martell, Jaime M, Boyd, Russell J, Shi, Zheng

Get full text

Properties of Transition Species in the Reaction of Hydroxyl with Ethane from ab Initio Calculations and Fits to Experimental Data by Martell, Jaime M, Mehta, Anil K, Pacey, Philip D, Boyd, Russell J

Get full text

Hyperfine Structures of the Series C2HnF5-n, n = 0-5: A Density Functional Theory Study by Martell, Jaime M, Boyd, Russell J, Eriksson, Leif A

Get full text

An ab initio study of the series of fluorinated ethanes C2HnF6-n (n = 0-6): geometries, total energies, and carbon-carbon bond dissociation energies by Martell, Jaime M, Boyd, Russell J

Get full text

Unimolecular Reaction Kinetics of CF 2 ClCF 2 CH 3 and CF 2 ClCF 2 CD 3 :  Experimental Evidence for a Novel 1,2-FCl Rearrangement Pathway by Burgin, Maria O., Heard, George L., Martell, Jaime M., Holmes, Bert E.

Get full text

DFT study of five naphthalimide derivatives: Structures and redox properties by MacIntyre, Meghan M., Martell, Jaime M., Eriksson, Leif A.

“…Geometries for five naphthalimide (NI) derivatives proposed as photoactive redox units in cancer treatment, have been optimized in the ground state, reduced…”
Get full text

An ab initio study of the series C2HnF6-n(n=0-6) : geometries, total energies, and C-C bond dissociation energies by MARTELL, J. M, BOYD, R. J

Get full text