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
369 1995 Theoretical study of the stabilization of cubic-phase EV Stefanovich, AL Shluger, CRA Catlow
Physical Review B 49 (17), 11560, 1994
272 1994 Models of the self-trapped exciton and nearest-neighbor defect pair in A Shluger, E Stefanovich
Physical Review B 42 (15), 9664, 1990
247 1990 Combined quantum mechanical and molecular mechanical methods J Gao, MA Thompson
American Chemical Society 712, 324, 1998
231 1998 An excitonic mechanism of detonation initiation in explosives MM Kuklja, EV Stefanovich, AB Kunz
The Journal of Chemical Physics 112 (7), 3417-3423, 2000
225 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
157 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
147 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
134 1999 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
119 1996 Ab initio Hartree-Fock study of tetragonal and cubic phases of zirconium dioxideR Orlando, C Pisani, C Roetti, E Stefanovich
Physical Review B 45 (2), 592, 1992
119 1992 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
108 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
98 1999 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
98 1995 A general methodology for quantum modeling of free-energy profile of reactions in solution: An application to the Menshutkin TN Truong, TTT Truong, EV Stefanovich
The Journal of chemical physics 107 (6), 1881-1889, 1997
95 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 Aprà, 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
66 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
61 1992 