Benjamin F. Gherman, Ph.D.

Affiliations: 
2003 Columbia University, New York, NY 
Area:
Computational Chemistry
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"Benjamin Gherman"
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Richard A. Friesner grad student 2003 Columbia
 (Using quantum mechanics (QM) and mixed quantum mechanics /molecular mechanics (QM/MM) methods to study reaction mechanisms in enzymes.)
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Publications

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Fell JS, Steele DM, Hatcher TC, et al. (2015) Electronic effects on the reaction mechanism of the metalloenzyme peptide deformylase Theoretical Chemistry Accounts. 134
Yates JM, Fell JS, Miranda JA, et al. (2013) Metal-salens as catalysts in electroreductive cyclization and electrohydrocyclization: Computational and experimental studies Journal of the Electrochemical Society. 160: G3080-G3090
Spence JD, Rios AC, Frost MA, et al. (2012) Syntheses, thermal reactivities, and computational studies of aryl-fused quinoxalenediynes: effect of extended benzannelation on Bergman cyclization energetics. The Journal of Organic Chemistry. 77: 10329-39
Korovina NV, Chang ML, Nguyen TT, et al. (2011) Syntheses and reactivity of naphthalenyl-substituted arenediynes. Organic Letters. 13: 3660-3
Gherman BF, Cramer CJ. (2009) Quantum chemical studies of molecules incorporating a Cu2O2 2+ core Coordination Chemistry Reviews. 253: 723-753
Schultz NE, Gherman BF, Cramer CJ, et al. (2006) PdnCO (n = 1,2): accurate Ab initio bond energies, geometries, and dipole moments and the applicability of density functional theory for fuel cell modeling. The Journal of Physical Chemistry. B. 110: 24030-46
Hill LM, Gherman BF, Aboelella NW, et al. (2006) Electronic tuning of beta-diketiminate ligands with fluorinated substituents: effects on the O2-reactivity of mononuclear Cu(I) complexes. Dalton Transactions (Cambridge, England : 2003). 4944-53
Heppner DE, Gherman BF, Tolman WB, et al. (2006) Can an ancillary ligand lead to a thermodynamically stable end-on 1 : 1 Cu-O2 adduct supported by a beta-diketiminate ligand? Dalton Transactions (Cambridge, England : 2003). 4773-82
Gherman BF, Tolman WB, Cramer CJ. (2006) Characterization of the structure and reactivity of monocopper-oxygen complexes supported by beta-diketiminate and anilido-imine ligands. Journal of Computational Chemistry. 27: 1950-61
Aboelella NW, Gherman BF, Hill LM, et al. (2006) Effects of thioether substituents on the O2 reactivity of beta-diketiminate-Cu(I) complexes: probing the role of the methionine ligand in copper monooxygenases. Journal of the American Chemical Society. 128: 3445-58
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