Benjamin F. Gherman, Ph.D. - Publications

2003 Columbia University, New York, NY 
Computational Chemistry

31 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2015 Fell JS, Steele DM, Hatcher TC, Gherman BF. Electronic effects on the reaction mechanism of the metalloenzyme peptide deformylase Theoretical Chemistry Accounts. 134. DOI: 10.1007/S00214-015-1674-Y  0.48
2013 Yates JM, Fell JS, Miranda JA, Gherman BF. Metal-salens as catalysts in electroreductive cyclization and electrohydrocyclization: Computational and experimental studies Journal of the Electrochemical Society. 160: G3080-G3090. DOI: 10.1149/2.015307Jes  0.48
2012 Spence JD, Rios AC, Frost MA, McCutcheon CM, Cox CD, Chavez S, Fernandez R, Gherman BF. 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. PMID 23067009 DOI: 10.1021/Jo302009C  0.48
2012 Spiropulos NG, Standley EA, Shaw IR, Ingalls BL, Diebels B, Krawczyk SV, Gherman BF, Arif AM, Brown EC. Synthesis of zinc and cadmium O-alkyl thiocarbonate and dithiocarbonate complexes and a cationic zinc hydrosulfide complex Inorganica Chimica Acta. 386: 83-92. DOI: 10.1016/J.Ica.2012.01.040  0.48
2011 Korovina NV, Chang ML, Nguyen TT, Fernandez R, Walker HJ, Olmstead MM, Gherman BF, Spence JD. Syntheses and reactivity of naphthalenyl-substituted arenediynes. Organic Letters. 13: 3660-3. PMID 21667926 DOI: 10.1021/Ol201317W  0.48
2011 Brown MF, Gherman BF. Importance of iron as the metal ion in peptide deformylase: A biomimetic computational study Theoretical Chemistry Accounts. 128: 137-146. DOI: 10.1007/S00214-010-0827-2  0.48
2009 Bateni SB, England KR, Galatti AT, Kaur H, Mendiola VA, Mitchell AR, Vu MH, Gherman BF, Miranda JA. Prediction of reduction potentials from calculated electron affinities for metal-salen compounds. Beilstein Journal of Organic Chemistry. 5: 82. PMID 20300473 DOI: 10.3762/Bjoc.5.82  0.48
2009 Gherman BF, Cramer CJ. Quantum chemical studies of molecules incorporating a Cu2O2 2+ core Coordination Chemistry Reviews. 253: 723-753. DOI: 10.1016/J.Ccr.2007.11.018  0.48
2007 Winter AH, Falvey DE, Cramer CJ, Gherman BF. Benzylic cations with triplet ground states: computational studies of aryl carbenium ions, silylenium ions, nitrenium ions, and oxenium ions substituted with meta pi donors. Journal of the American Chemical Society. 129: 10113-9. PMID 17655230 DOI: 10.1021/Ja070143M  0.48
2006 Schultz NE, Gherman BF, Cramer CJ, Truhlar DG. 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. PMID 17125374 DOI: 10.1021/Jp064467T  0.48
2006 Hill LM, Gherman BF, Aboelella NW, Cramer CJ, Tolman WB. 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. PMID 17047744 DOI: 10.1039/B609939D  0.48
2006 Heppner DE, Gherman BF, Tolman WB, Cramer CJ. 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. PMID 17033702 DOI: 10.1039/B608980A  0.48
2006 Gherman BF, Tolman WB, Cramer CJ. 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. PMID 17019721 DOI: 10.1002/Jcc.20502  0.48
2006 Aboelella NW, Gherman BF, Hill LM, York JT, Holm N, Young VG, Cramer CJ, Tolman WB. 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. PMID 16522125 DOI: 10.1021/Ja057745V  0.48
2006 Gherman BF, Heppner DE, Tolman WB, Cramer CJ. Models for dioxygen activation by the CuB site of dopamine beta-monooxygenase and peptidylglycine alpha-hydroxylating monooxygenase. Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. 11: 197-205. PMID 16344970 DOI: 10.1007/S00775-005-0066-5  0.48
2005 Kinsinger CR, Gherman BF, Gagliardi L, Cramer CJ. How useful are vibrational frequencies of isotopomeric O2 fragments for assessing local symmetry? Some simple systems and the vexing case of a galactose oxidase model. Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. 10: 778-89. PMID 16187071 DOI: 10.1007/S00775-005-0026-0  0.48
2005 Reynolds AM, Gherman BF, Cramer CJ, Tolman WB. Characterization of a 1:1 Cu-O2 adduct supported by an anilido imine ligand. Inorganic Chemistry. 44: 6989-97. PMID 16180861 DOI: 10.1021/Ic050280P  0.48
2005 Gherman BF, Lippard SJ, Friesner RA. Substrate hydroxylation in methane monooxygenase: quantitative modeling via mixed quantum mechanics/molecular mechanics techniques. Journal of the American Chemical Society. 127: 1025-37. PMID 15656641 DOI: 10.1021/Ja049847B  0.48
2004 Aboelella NW, Kryatov SV, Gherman BF, Brennessel WW, Young VG, Sarangi R, Rybak-Akimova EV, Hodgson KO, Hedman B, Solomon EI, Cramer CJ, Tolman WB. Dioxygen activation at a single copper site: structure, bonding, and mechanism of formation of 1:1 Cu-O2 adducts. Journal of the American Chemical Society. 126: 16896-911. PMID 15612729 DOI: 10.1021/Ja045678J  0.48
2004 Gherman BF, Cramer CJ. Modeling the peroxide/superoxide continuum in 1:1 side-on adducts of O2 with Cu. Inorganic Chemistry. 43: 7281-3. PMID 15530076 DOI: 10.1021/Ic049958B  0.48
2004 Gherman BF, Goldberg SD, Cornish VW, Friesner RA. Mixed quantum mechanical/molecular mechanical (QM/MM) study of the deacylation reaction in a penicillin binding protein (PBP) versus in a class C beta-lactamase. Journal of the American Chemical Society. 126: 7652-64. PMID 15198613 DOI: 10.1021/Ja036879A  0.48
2004 Gherman BF, Baik MH, Lippard SJ, Friesner RA. Dioxygen activation in methane monooxygenase: a theoretical study. Journal of the American Chemical Society. 126: 2978-90. PMID 14995216 DOI: 10.1021/Ja036506+  0.48
2003 Friesner RA, Baik MH, Gherman BF, Guallar V, Wirstam M, Murphy RB, Lippard SJ. How iron-containing proteins control dioxygen chemistry: A detailed atomic level description via accurate quantum chemical and mixed quantum mechanics/molecular mechanics calculations Coordination Chemistry Reviews. 238: 267-290. DOI: 10.1016/S0010-8545(02)00284-9  0.48
2002 Baik MH, Gherman BF, Friesner RA, Lippard SJ. Hydroxylation of methane by non-heme diiron enzymes: molecular orbital analysis of C-H bond activation by reactive intermediate Q. Journal of the American Chemical Society. 124: 14608-15. PMID 12465971 DOI: 10.1021/Ja026794U  0.48
2002 Guallar V, Gherman BF, Lippard SJ, Friesner RA. Quantum chemical studies of methane monooxygenase: comparision with P450. Current Opinion in Chemical Biology. 6: 236-42. PMID 12039010 DOI: 10.1016/S1367-5931(02)00310-1  0.48
2002 Guallar V, Gherman BF, Miller WH, Lippard SJ, Friesner RA. Dynamics of alkane hydroxylation at the non-heme diiron center in methane monooxygenase. Journal of the American Chemical Society. 124: 3377-84. PMID 11916423 DOI: 10.1021/Ja0167248  0.48
2001 Gherman BF, Dunietz BD, Whittington DA, Lippard SJ, Friesner RA. Activation of the C-H bond of methane by intermediate Q of methane monooxygenase: a theoretical study. Journal of the American Chemical Society. 123: 3836-7. PMID 11457123 DOI: 10.1021/Ja0055108  0.48
2001 Gherman BF, Friesner RA, Wong TH, Min Z, Bersohn R. Photodissociation of acetaldehyde: The CH4+CO channel Journal of Chemical Physics. 114: 6128-6133. DOI: 10.1063/1.1355983  0.48
2001 Ivanov I, Gherman BF, Yaron D. Comparison of the INDO band structures of polyacetylene, polythiophene, polyfuran, and polypyrrole Synthetic Metals. 116: 111-114. DOI: 10.1016/S0379-6779(00)00526-9  0.48
1997 Moore E, Gherman B, Yaron D. Coulomb screening and exciton binding energies in conjugated polymers Journal of Chemical Physics. 106: 4216-4227. DOI: 10.1063/1.473127  0.48
1996 Yaron D, Moore E, Gherman B. Models of electron-hole screening and exciton binding in conjugated polymers Materials Research Society Symposium - Proceedings. 413: 541-546. DOI: 10.1557/Proc-413-541  0.48
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