| Frozen density functional free energy simulations of redox proteins: computational studies of the reduction potential of plastocyanin and rusticyanin MHM Olsson, G Hong, A Warshel Journal of the American Chemical Society 125 (17), 5025-5039, 2003 | 278 | 2003 |
| The Beijing four-component density functional program package (BDF) and its application to EuO, EuS, YbO and YbS W Liu, G Hong, D Dai, L Li, M Dolg Theoretical Chemistry Accounts 96, 75-83, 1997 | 262 | 1997 |
| Ab initio QM/MM simulation with proper sampling:“first principle” calculations of the free energy of the autodissociation of water in aqueous solution M Štrajbl, G Hong, A Warshel The Journal of Physical Chemistry B 106 (51), 13333-13343, 2002 | 186 | 2002 |
| Using the constrained DFT approach in generating diabatic surfaces and off diagonal empirical valence bond terms for modeling reactions in condensed phases G Hong, E Rosta, A Warshel The Journal of Physical Chemistry B 110 (39), 19570-19574, 2006 | 129 | 2006 |
| Design parameters for tuning the type 1 Cu multicopper oxidase redox potential: insight from a combination of first principles and empirical molecular dynamics simulations G Hong, DM Ivnitski, GR Johnson, P Atanassov, R Pachter Journal of the American Chemical Society 133 (13), 4802-4809, 2011 | 107 | 2011 |
| Toward understanding amino acid adsorption at metallic interfaces: a density functional theory study G Hong, H Heinz, RR Naik, BL Farmer, R Pachter ACS applied materials & interfaces 1 (2), 388-392, 2009 | 93 | 2009 |
| A comparison of scalar-relativistic ZORA and DKH density functional schemes: monohydrides, monooxides and monofluorides of La, Lu, Ac and Lr G Hong, M Dolg, L Li Chemical physics letters 334 (4-6), 396-402, 2001 | 87 | 2001 |
| Ab Initio Study of Metal−Ring Bonding in the Bis(η6-benzene)lanthanide and -actinide Complexes M(C6H6)2 (M = La, Ce, Nd, Gd, Tb, Lu, Th, U) G Hong, F Schautz, M Dolg Journal of the American Chemical Society 121 (7), 1502-1512, 1999 | 79 | 1999 |
| Constraining the electron densities in DFT method as an effective way for ab initio studies of metal‐catalyzed reactions G Hong, M Strajbl, TA Wesolowski, A Warshel Journal of Computational Chemistry 21 (16), 1554-1561, 2000 | 67 | 2000 |
| Electronic properties of a graphene device with peptide adsorption: insight from simulation B Akdim, R Pachter, SS Kim, RR Naik, TR Walsh, S Trohalaki, G Hong, ... ACS applied materials & interfaces 5 (15), 7470-7477, 2013 | 65 | 2013 |
| On understanding proton transfer to the biocatalytic [Fe―Fe] H sub-cluster in [Fe―Fe] H2ases: QM/MM MD simulations G Hong, AJ Cornish, EL Hegg, R Pachter Biochimica et Biophysica Acta (BBA)-Bioenergetics 1807 (5), 510-517, 2011 | 57 | 2011 |
| A study of HeI photoelectron spectroscopy on the electronic structure of the nitrate free radical NO3 D Wang, P Jiang, X Qian, G Hong The Journal of chemical physics 106 (8), 3003-3006, 1997 | 53 | 1997 |
| Scalar‐relativistic density functional and ab initio pseudopotential study of zero‐valent d and f metal bis‐η6‐benzene sandwich complexes M(C6H6)2 (M = Sc … G Hong, M Dolg, L Li International Journal of Quantum Chemistry 80 (2), 201-209, 2000 | 44 | 2000 |
| A simplified scheme for relativistic density functional computation in the zeroth-order regular approximation F Wang, G Hong, L Li Chemical Physics Letters 316 (3-4), 318-323, 2000 | 32 | 2000 |
| Inhibition of biocatalysis in [Fe–Fe] hydrogenase by oxygen: molecular dynamics and density functional theory calculations G Hong, R Pachter ACS chemical biology 7 (7), 1268-1275, 2012 | 31 | 2012 |
| Biophysical properties of membrane-active peptides based on micelle modeling: a case study of cell-penetrating and antimicrobial peptides Q Wang, G Hong, GR Johnson, R Pachter, MS Cheung The journal of physical chemistry B 114 (43), 13726-13735, 2010 | 29 | 2010 |
| Bound Flavin–Cytochrome Model of Extracellular Electron Transfer in Shewanella oneidensis: Analysis by Free Energy Molecular Dynamics Simulations G Hong, R Pachter The Journal of Physical Chemistry B 120 (25), 5617-5624, 2016 | 25 | 2016 |
| The Electronic Structure of the (CH3)2N Radical and the Pyrolysis Mechanism of Dimethylnitrosamine: A HeI Photoelectron Spectroscopic Study Q Chunhua, H Gongyi, W Dianxun The Journal of Physical Chemistry A 103 (13), 1972-1975, 1999 | 25 | 1999 |
| The error due to neglecting the core spin–orbit splitting in valence ZORA calculations with frozen core approximation and its elimination F Wang, G Hong, L Li Chemical Physics 263 (2-3), 271-278, 2001 | 13 | 2001 |
| Linkage isomerism and the relativistic effect in interaction of lanthanoid and carbon monoxide G Hong, X Lin, L Li, G Xu The Journal of Physical Chemistry A 101 (49), 9314-9317, 1997 | 13 | 1997 |
Michael DolgTheoretical Chemistry, University of CologneVerified email at uni-koeln.de
