| Theoretical modelling of specific solvation effects upon carbonyl addition IH Williams Journal of the American Chemical Society 109 (21), 6299-6307, 1987 | 164 | 1987 |
| Theoretical models for solvation and catalysis in carbonyl addition IH Williams, D Spangler, DA Femec, GM Maggiora, RL Schowen Journal of the American Chemical Society 105 (1), 31-40, 1983 | 153 | 1983 |
| Transition-state structural refinement with GRACE and CHARMM: Flexible QM/MM modelling for lactate dehydrogenase AJ Turner, V Moliner, IH Williams Physical Chemistry Chemical Physics 1 (6), 1323-1331, 1999 | 151 | 1999 |
| Theoretical models for mechanism and catalysis in carbonyl addition IH Williams, GM Maggiora, RL Schowen Journal of the American Chemical Society 102 (27), 7831-7839, 1980 | 101 | 1980 |
| Theoretical Modeling of Enzyme Catalytic Power: Analysis of “Cratic” and Electrostatic Factors in Catechol O-Methyltransferase M Roca, S Martí, J Andrés, V Moliner, I Tuñón, J Bertrán, IH Williams Journal of the American Chemical Society 125 (25), 7726-7737, 2003 | 100 | 2003 |
| The thermochemistry of polyoxides and polyoxy radicals JS Francisco, IH Williams International Journal of Chemical Kinetics 20 (6), 455-466, 1988 | 87 | 1988 |
| Use and abuse of the distinguished-coordinate method for transition-state structure searching IH Williams, GM Maggiora Journal of Molecular Structure: THEOCHEM 89 (3-4), 365-378, 1982 | 85 | 1982 |
| Ruthenium (II)-catalyzed C–H functionalization using the oxazolidinone heterocycle as a weakly coordinating directing group: experimental and computational insights JA Leitch, PB Wilson, CL McMullin, MF Mahon, Y Bhonoah, IH Williams, ... ACS Catalysis 6 (8), 5520-5529, 2016 | 83 | 2016 |
| Theoretical investigation of chlorofluorocarbon degradation processes: structures and energetics of XC (0) 0x intermediates (X= F, Cl) JS Francisco, AN Goldstein, Z Li, Y Zhao, IH Williams Journal of Physical Chemistry 94 (12), 4791-4795, 1990 | 83 | 1990 |
| Interplay of theory and experiment in the determination of transition-state structure IH Williams Chemical Society Reviews 22 (4), 277-283, 1993 | 68 | 1993 |
| QM/MM determination of kinetic isotope effects for COMT-catalyzed methyl transfer does not support compression hypothesis GD Ruggiero, IH Williams, M Roca, V Moliner, I Tuñón Journal of the American Chemical Society 126 (28), 8634-8635, 2004 | 63 | 2004 |
| On the representation of force fields for chemically reacting systems IH Williams Chemical Physics Letters 88 (5), 462-466, 1982 | 61 | 1982 |
| Barrier heights for hydrogen atom transfer reactions: evaluation of ab initio molecular orbital methods for the degenerate exchange hydroxyl radical+ water. fwdarw. H2O+. bul. OH AA Nanayakkara, GG Balint-Kurti, IH Williams The Journal of Physical Chemistry 96 (9), 3662-3669, 1992 | 53 | 1992 |
| Theoretical modeling of compression effects in enzymic methyl transfer IH Williams Journal of the American Chemical Society 106 (23), 7206-7212, 1984 | 51 | 1984 |
| Theoretical models for transition-state structure and catalysis in carbonyl addition IH Williams, D Spangler, DA Femec, GM Maggiora, RL Schowen Journal of the American Chemical Society 102 (21), 6619-6621, 1980 | 51 | 1980 |
| Ab initio study of the electronic spectrum of HOBr JS Francisco, MR Hand, IH Williams The Journal of Physical Chemistry 100 (22), 9250-9253, 1996 | 50 | 1996 |
| Interfacial rheology and heterogeneity of aging asphaltene layers at the water–oil interface CC Chang, A Nowbahar, V Mansard, I Williams, J Mecca, AK Schmitt, ... Langmuir 34 (19), 5409-5415, 2018 | 48 | 2018 |
| Theoretical Estimation of the Activation Energy for the Reaction HO• + H2O → H2O + •OH: Importance of Tunneling MR Hand, CF Rodriquez, IH Williams, GG Balint-Kurti The Journal of Physical Chemistry A 102 (29), 5958-5966, 1998 | 46 | 1998 |
| Transition-state structural refinement with GRACE and CHARMM: realistic modelling of lactate dehydrogenase using a combined quantum/classical method V Moliner, AJ Turner, IH Williams Chemical Communications, 1271-1272, 1997 | 46 | 1997 |
| Theoretical probes of activated-complex structure and properties: substituent effects in carbonyl addition IH Williams, D Spangler, GM Maggiora, RL Schowen Journal of the American Chemical Society 107 (25), 7717-7723, 1985 | 46 | 1985 |
Vicent MolinerUniversitat Jaume IVerified email at uji.es
