DFT and experimental study of the structure and vibrational spectra of 2-(benzylthio)-N-{pyridinylmethylidene}anilines
Alberto Acosta-Ramirez, J., Larade, Mathew C., Lloy, Samantha M., Cross, Edward D., McLellan, Beth M., Martell, Jaime M., McDonald, Robert, Bierenstiel, Matthias
Published in Journal of molecular structure (27.02.2013)
Published in Journal of molecular structure (27.02.2013)
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Journal Article
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
Martell, Jaime M, Beaton, Paul T, Holmes, Bert E
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (12.09.2002)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (12.09.2002)
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Journal Article
Unimolecular Reaction Kinetics of CF2ClCF2CH3 and CF2ClCF2CD3: Experimental Evidence for a Novel 1,2-FCl Rearrangement Pathway
Burgin, Maria O, Heard, George L, Martell, Jaime M, Holmes, Bert E
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (08.03.2001)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (08.03.2001)
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Journal Article
Assessment of Basis Set and Functional Dependencies in Density Functional Theory: Studies of Atomization and Reaction Energies
Martell, Jaime M, Goddard, John D, Eriksson, Leif A
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (06.03.1997)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (06.03.1997)
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Journal Article
Topological properties of the electronic structures of the reactants, transition states, and products of the reactions of the hydroxyl radical with the series C2HnF6−n, n = 1-6
Martell, Jaime M, Tee, James B, Boyd, Russell J
Published in Canadian journal of chemistry (01.06.1996)
Published in Canadian journal of chemistry (01.06.1996)
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Journal Article
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
Burgin, Maria O., Heard, George L., Martell, Jaime M., Holmes, Bert E.
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (08.03.2001)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (08.03.2001)
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Journal Article
DFT study of five naphthalimide derivatives: Structures and redox properties
MacIntyre, Meghan M., Martell, Jaime M., Eriksson, Leif A.
Published in Journal of molecular structure. Theochem (15.02.2010)
Published in Journal of molecular structure. Theochem (15.02.2010)
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Journal Article
Topological properties of the electronic structures of the reactants, transition states, and products of the reactions of the hydroxyl radical with the series C 2 H n F 6− n , n = 1–6
Martell, Jaime M., Tee, James B., Boyd, Russell J.
Published in Canadian journal of chemistry (01.06.1996)
Published in Canadian journal of chemistry (01.06.1996)
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Journal Article