Browsing by Author Karton, Amir

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Showing results 1 to 16 of 16
Issue DateTitleAuthor(s)Citation
2013Accurate quantum chemical energies for tetrapeptide conformations: why MP2 data with an insufficient basis set should be handled with cautionGoerigk, Lars; Karton, Amir; Radom, Leo; Martin, Jan; Chemistry; Chemistry; ChemistryAccurate quantum chemical energies for tetrapeptide conformations: why MP2 data with an insufficient basis set should be handled with caution, Physical Chemistry Chemical Physics, vol.15, 19, 2013,pp 7028-7031
2016Alpha-hydrogen abstraction by •OH and •SH radicals from amino acids and their peptide derivativesChan, Bun; Radom, Leo; Easton, Christopher J; Karton, Amir; Chemistry; ChemistryAlpha-hydrogen abstraction by •OH and •SH radicals from amino acids and their peptide derivatives, Journal of Chemical Theory and Computation, vol.12, 4, 2016,pp 1606-1613
2012Assessment of theoretical procedures for calculating barrier heights for a diverse set of water-catalyzed proton-transfer reactionsKarton, Amir; O'Reilly, Robert; Radom, Leo; Chemistry; Chemistry; ChemistryAssessment of theoretical procedures for calculating barrier heights for a diverse set of water-catalyzed proton-transfer reactions, The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, vol.116, 16, 2012,pp 4211-4221
2011Basis set convergence of explicitly correlated double-hybrid density functional theory calculationsKarton, Amir; Martin, Jan; ChemistryBasis set convergence of explicitly correlated double-hybrid density functional theory calculations, Journal of Chemical Physics, vol.135, article number: 144119, 2011,pp 144119-1-144119-7
2012Computational design of effective, bioinspired HOCI antioxidants: The role of intramolecular C1(+) and H(+) shiftsDavies, Michael; Karton, Amir; O'Reilly, Robert; Pattison, David; Radom, Leo; Central Clinical School: Heart Research Institute; Chemistry; Chemistry; Central Clinical School: Heart Research Institute; ChemistryComputational design of effective, bioinspired HOCI antioxidants: The role of intramolecular C1(+) and H(+) shifts, Journal of the American Chemical Society, vol.134, 46, 2012,pp 19240-19245
2012Determination of barrier heights for proton exchange in small water, ammonia, and hydrogen fluoride clusters with G4(MP2)-type, MPn, and SCS-MPn procedures - A caveatChan, Bun; Karton, Amir; O'Reilly, Robert; Radom, Leo; Chemistry; Chemistry; Chemistry; ChemistryDetermination of barrier heights for proton exchange in small water, ammonia, and hydrogen fluoride clusters with G4(MP2)-type, MPn, and SCS-MPn procedures - A caveat, Journal of Chemical Theory and Computation, vol.8, 9, 2012,pp 3128-3136
2013Effect of Substituents on the Preferred Modes of One-Electron Reductive Cleavage of N-Cl and N-Br BondsKarton, Amir; O'Reilly, Robert; Radom, Leo; Chemistry; Chemistry; ChemistryEffect of Substituents on the Preferred Modes of One-Electron Reductive Cleavage of N-Cl and N-Br Bonds, The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, vol.117, 2, 2013,pp 460-472
2011Effect of Substituents on the Strength of N–X (X = H, F, and Cl) Bond Dissociation energies: A High-Level Quantum Chemical StudyKarton, Amir; O'Reilly, Robert; Radom, Leo; Chemistry; Chemistry; ChemistryEffect of Substituents on the Strength of N–X (X = H, F, and Cl) Bond Dissociation energies: A High-Level Quantum Chemical Study, The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, vol.115, 21, 2011,pp 5496-5504
2013Evaluation of the Heats of Formation of Corannulene and C(60) by Means of High-Level Theoretical ProceduresChan, Bun; Karton, Amir; Radom, Leo; Raghavachari, Krishnan; Chemistry; Chemistry; ChemistryEvaluation of the Heats of Formation of Corannulene and C(60) by Means of High-Level Theoretical Procedures, The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, vol.117, 8, 2013,pp 1834-1842
2012Explicitly correlated Wn theory: W1-F12 and W2-F12Karton, Amir; Martin, Jan; ChemistryExplicitly correlated Wn theory: W1-F12 and W2-F12, Journal of Chemical Physics, vol.136, 12, 2012,pp 124114-1-124114-12
2012Heats of formation for CrO, CrO(2), and CrO(3): An extreme challenge for black-box composite proceduresChan, Bun; Karton, Amir; Radom, Leo; Raghavachari, Krishnan; Chemistry; Chemistry; ChemistryHeats of formation for CrO, CrO(2), and CrO(3): An extreme challenge for black-box composite procedures, Journal of Chemical Theory and Computation, vol.8, 9, 2012,pp 3159-3166
2011Model for the Exceptional Reactivity of Peroxiredoxins 2 and 3 with Hydrogen Peroxide: A Kinetic and Computational StudyKarton, Amir; O'Reilly, Robert; Radom, Leo; Betz, Andrea; Hampton, Mark B.; Nagy, Peter; Pace, Paul; Peskin, Alexander V.; Winterbourn, Christine C.; Chemistry; Chemistry; ChemistryModel for the Exceptional Reactivity of Peroxiredoxins 2 and 3 with Hydrogen Peroxide: A Kinetic and Computational Study, Journal of Biological Chemistry, vol.286, 20, 2011,pp 18048-18055
2012N-H and N-C1 homolytic bond dissociation energies and radical stabilization energies: An assessment of theoretical procedures through comparison with benchmark-quality W2w dataKarton, Amir; O'Reilly, Robert; Radom, Leo; Chemistry; Chemistry; ChemistryN-H and N-C1 homolytic bond dissociation energies and radical stabilization energies: An assessment of theoretical procedures through comparison with benchmark-quality W2w data, International Journal of Quantum Chemistry, vol.112, 8, 2012,pp 1862-1878
2016Restricted-Open-Shell G4(MP2)-Type ProceduresRadom, Leo; Chan, Bun; Karton, Amir; Raghavachari, Krishnan; ChemistryRestricted-Open-Shell G4(MP2)-Type Procedures, The Journal of Physical Chemistry A, vol.120, 46, 2016,pp 9299-9304
2013A simple DFT-based diagnostic for nondynamical correlationKarton, Amir; Fogueri, Uma R.; Martin, Jan M L; Zozuch, Sebastian; ChemistryA simple DFT-based diagnostic for nondynamical correlation, Theoretical Chemistry Accounts: theory, computation and modeling, vol.132, 1, 2013,pp 1-9
2011W4-11: A high-confidence benchmark dataset for computational thermochemistry derived from first-principles W4 dataKarton, Amir; Daon, Shauli; Martin, Jan; ChemistryW4-11: A high-confidence benchmark dataset for computational thermochemistry derived from first-principles W4 data, Chemical Physics Letters, vol.510, 4-6, 2011,pp 165-178