| A new method for incorporating solvent effect into the classical, ab initio molecular orbital and density functional theory frameworks for arbitrary shape cavity TN Truong, EV Stefanovich Chemical Physics Letters 240 (4), 253-260, 1995 | 368 | 1995 |
| Theoretical study of the stabilization of cubic-phase by impurities EV Stefanovich, AL Shluger, CRA Catlow Physical Review B 49 (17), 11560, 1994 | 270 | 1994 |
| Models of the self-trapped exciton and nearest-neighbor defect pair in A Shluger, E Stefanovich Physical Review B 42 (15), 9664, 1990 | 246 | 1990 |
| An excitonic mechanism of detonation initiation in explosives MM Kuklja, EV Stefanovich, AB Kunz The Journal of Chemical Physics 112 (7), 3417-3423, 2000 | 228 | 2000 |
| Modification of the INDO calculation scheme and parametrization for ionic crystals E Stefanovich, E Shidlovskaya, A Shluger, M Zakharov physica status solidi (b) 160 (2), 529-540, 1990 | 223 | 1990 |
| Optimized atomic radii for quantum dielectric continuum solvation models EV Stefanovich, TN Truong Chemical Physics Letters 244 (1-2), 65-74, 1995 | 158 | 1995 |
| A simple method for incorporating Madelung field effects into ab initio embedded cluster calculations of crystals and macromolecules EV Stefanovich, TN Truong The Journal of Physical Chemistry B 102 (16), 3018-3022, 1998 | 148 | 1998 |
| Ab initio study of water adsorption on TiO2 (110): molecular adsorption versus dissociative chemisorption EV Stefanovich, TN Truong Chemical physics letters 299 (6), 623-629, 1999 | 135 | 1999 |
| Ab initio Hartree-Fock study of tetragonal and cubic phases of zirconium dioxide R Orlando, C Pisani, C Roetti, E Stefanovich Physical Review B 45 (2), 592, 1992 | 119 | 1992 |
| Embedded density functional approach for calculations of adsorption on ionic crystals EV Stefanovich, TN Truong The Journal of chemical physics 104 (8), 2946-2955, 1996 | 117 | 1996 |
| Hydration effects on reaction profiles: an ab initio dielectric continuum study of the SN2 Cl-+ CH3Cl reaction TN Truong, EV Stefanovich The Journal of Physical Chemistry 99 (40), 14700-14706, 1995 | 110 | 1995 |
| Analytical first and second energy derivatives of the generalized conductorlike screening model for free energy of solvation TN Truong, EV Stefanovich The Journal of chemical physics 103 (9), 3709-3717, 1995 | 103 | 1995 |
| Dissociation of Water at the MgO (100)− Water Interface: Comparison of Theory with Experiment MA Johnson, EV Stefanovich, TN Truong, J Günster, DW Goodman The Journal of Physical Chemistry B 103 (17), 3391-3398, 1999 | 97 | 1999 |
| A general methodology for quantum modeling of free-energy profile of reactions in solution: An application to the Menshutkin reaction in water TN Truong, TTT Truong, EV Stefanovich The Journal of chemical physics 107 (6), 1881-1889, 1997 | 92 | 1997 |
| Molecular Modeling of Interactions in Zeolites: An Ab Initio Embedded Cluster Study of NH3 Adsorption in Chabazite JM Vollmer, EV Stefanovich, TN Truong The Journal of Physical Chemistry B 103 (44), 9415-9422, 1999 | 85 | 1999 |
| An ab initio Hartree—Fock study of silver chloride E Apra, E Stefanovich, R Dovesi, C Roetti Chemical physics letters 186 (4-5), 329-335, 1991 | 74 | 1991 |
| Nature of the excited states of the rutile TiO2 (110) surface with adsorbed water V Shapovalov, EV Stefanovich, TN Truong Surface science 498 (1-2), L103-L108, 2002 | 67 | 2002 |
| Ab initio study of the stabilization of multiply charged anions in water EV Stefanovich, AI Boldyrev, TN Truong, J Simons The Journal of Physical Chemistry B 102 (21), 4205-4208, 1998 | 64 | 1998 |
| Quantum chemical simulations of hole self-trapping in corundum PWM Jacobs, EA Kotomin, A Stashans, EV Stefanovich, I Tale Journal of Physics: Condensed Matter 4 (37), 7531, 1992 | 59 | 1992 |
| An ab Initio Study on the Oxidative Coupling of Methane over a Lithium-Doped MgO Catalyst: Surface Defects and Mechanism MA Johnson, EV Stefanovich, TN Truong The Journal of Physical Chemistry B 101 (16), 3196-3201, 1997 | 55 | 1997 |
