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EMBEDDED DIATOMICS-IN-MOLECULES POTENTIAL-ENERGY FUNCTION FOR METHYL RADICAL AND METHANE ON NICKEL SURFACES
Authors: WONCHOBA SE TRUHLAR DG
Citation: Se. Wonchoba et Dg. Truhlar, EMBEDDED DIATOMICS-IN-MOLECULES POTENTIAL-ENERGY FUNCTION FOR METHYL RADICAL AND METHANE ON NICKEL SURFACES, JOURNAL OF PHYSICAL CHEMISTRY B, 102(35), 1998, pp. 6842-6860
UNIVERSAL QUANTUM-MECHANICAL MODEL FOR SOLVATION FREE-ENERGIES BASED ON GAS-PHASE GEOMETRIES
Authors: HAWKINS GD CRAMER CJ TRUHLAR DG
Citation: Gd. Hawkins et al., UNIVERSAL QUANTUM-MECHANICAL MODEL FOR SOLVATION FREE-ENERGIES BASED ON GAS-PHASE GEOMETRIES, JOURNAL OF PHYSICAL CHEMISTRY B, 102(17), 1998, pp. 3257-3271
USE OF DIGITAL OBJECT IDENTIFIERS
Authors: CRAMER CJ TRUHLAR DG
Citation: Cj. Cramer et Dg. Truhlar, USE OF DIGITAL OBJECT IDENTIFIERS, Theoretical Chemistry accounts ( Theoretical Chemistry accounts (Print)), 99(6), 1998, pp. 357-357
MIDI - BASIS-SET FOR SILICON, BROMINE, AND IODINE
Authors: LI JB CRAMER CJ TRUHLAR DG
Citation: Jb. Li et al., MIDI - BASIS-SET FOR SILICON, BROMINE, AND IODINE, Theoretical chemistry accounts, 99(3), 1998, pp. 192-196
DUAL-LEVEL DIRECT DYNAMICS CALCULATIONS OF THE REACTION-RATES FOR A JAHN-TELLER REACTION - HYDROGEN ABSTRACTION FROM CH4 OR CD4 BY O(P-3)
Authors: CORCHADO JC ESPINOSAGARCIA J ROBERTONETO O CHUANG YY TRUHLAR DG
Citation: Jc. Corchado et al., DUAL-LEVEL DIRECT DYNAMICS CALCULATIONS OF THE REACTION-RATES FOR A JAHN-TELLER REACTION - HYDROGEN ABSTRACTION FROM CH4 OR CD4 BY O(P-3), The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 102(25), 1998, pp. 4899-4910
DIRECT DYNAMICS CALCULATIONS OF DEUTERIUM AND C-13 KINETIC ISOTOPE EFFECTS FOR THE REACTION CL+CH4
Authors: ROBERTONETO O COITINO EL TRUHLAR DG
Citation: O. Robertoneto et al., DIRECT DYNAMICS CALCULATIONS OF DEUTERIUM AND C-13 KINETIC ISOTOPE EFFECTS FOR THE REACTION CL+CH4, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 102(24), 1998, pp. 4568-4578
VARIATIONAL TRANSITION-STATE THEORY AND TUNNELING CALCULATIONS WITH REORIENTATION OF THE GENERALIZED TRANSITION-STATES FOR METHYL CATION TRANSFER
Authors: GONZALEZLAFONT A VILLA J LLUCH JM BERTRAN J STECKLER R TRUHLAR DG
Citation: A. Gonzalezlafont et al., VARIATIONAL TRANSITION-STATE THEORY AND TUNNELING CALCULATIONS WITH REORIENTATION OF THE GENERALIZED TRANSITION-STATES FOR METHYL CATION TRANSFER, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 102(19), 1998, pp. 3420-3428
INTERPOLATED VARIATIONAL TRANSITION-STATE THEORY BY MAPPING
Authors: CORCHADO JC COITINO EL CHUANG YY FAST PL TRUHLAR DG
Citation: Jc. Corchado et al., INTERPOLATED VARIATIONAL TRANSITION-STATE THEORY BY MAPPING, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 102(14), 1998, pp. 2424-2438
INTEGRATED MOLECULAR-ORBITAL METHOD WITH HARMONIC CAP FOR MOLECULAR FORCES AND ITS APPLICATION TO GEOMETRY OPTIMIZATION AND THE CALCULATIONOF VIBRATIONAL FREQUENCIES
Authors: CORCHADO JC TRUHLAR DG
Citation: Jc. Corchado et Dg. Truhlar, INTEGRATED MOLECULAR-ORBITAL METHOD WITH HARMONIC CAP FOR MOLECULAR FORCES AND ITS APPLICATION TO GEOMETRY OPTIMIZATION AND THE CALCULATIONOF VIBRATIONAL FREQUENCIES, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 102(11), 1998, pp. 1895-1898
TEST OF TRAJECTORY SURFACE HOPPING AGAINST ACCURATE QUANTUM DYNAMICS FOR AN ELECTRONICALLY NONADIABATIC CHEMICAL-REACTION
Authors: TOPALER MS ALLISON TC SCHWENKE DW TRUHLAR DG
Citation: Ms. Topaler et al., TEST OF TRAJECTORY SURFACE HOPPING AGAINST ACCURATE QUANTUM DYNAMICS FOR AN ELECTRONICALLY NONADIABATIC CHEMICAL-REACTION, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 102(10), 1998, pp. 1666-1673
NEW CLASS-IV CHARGE MODEL FOR EXTRACTING ACCURATE PARTIAL CHARGES FROM WAVE-FUNCTIONS
Authors: LI JB ZHU TH CRAMER CJ TRUHLAR DG
Citation: Jb. Li et al., NEW CLASS-IV CHARGE MODEL FOR EXTRACTING ACCURATE PARTIAL CHARGES FROM WAVE-FUNCTIONS, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 102(10), 1998, pp. 1820-1831
REACTION-PATH DYNAMICS IN REDUNDANT INTERNAL COORDINATES
Authors: CHUANG YY TRUHLAR DG
Citation: Yy. Chuang et Dg. Truhlar, REACTION-PATH DYNAMICS IN REDUNDANT INTERNAL COORDINATES, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 102(1), 1998, pp. 242-247
QUANTUM CATALYSIS
Authors: TRUHLAR DG
Citation: Dg. Truhlar, QUANTUM CATALYSIS, IEEE computational science & engineering, 5(2), 1998, pp. 98-100
FACTORS CONTROLLING, RELATIVE STABILITY OF ANOMERS AND HYDROXYMETHYL CONFORMERS OF GLUCOPYRANOSE
Authors: BARROWS SE STORER JW CRAMER CJ FRENCH AD TRUHLAR DG
Citation: Se. Barrows et al., FACTORS CONTROLLING, RELATIVE STABILITY OF ANOMERS AND HYDROXYMETHYL CONFORMERS OF GLUCOPYRANOSE, Journal of computational chemistry, 19(10), 1998, pp. 1111-1129
QUANTUM-MECHANICAL AND C-13 DYNAMIC NMR-STUDY OF 1,3-DIMETHYLTHIOUREACONFORMATIONAL ISOMERIZATIONS
Authors: CHAMBERS CC ARCHIBONG EF JABALAMELI A SULLIVAN RH GIESEN DJ CRAMER CJ TRUHLAR DG
Citation: Cc. Chambers et al., QUANTUM-MECHANICAL AND C-13 DYNAMIC NMR-STUDY OF 1,3-DIMETHYLTHIOUREACONFORMATIONAL ISOMERIZATIONS, Journal of molecular structure. Theochem, 425(1-2), 1998, pp. 61-68
OMNISOL - FAST PREDICTION OF FREE-ENERGIES OF SOLVATION AND PARTITION-COEFFICIENTS
Authors: HAWKINS GD LIOTARD DA CRAMER CJ TRUHLAR DG
Citation: Gd. Hawkins et al., OMNISOL - FAST PREDICTION OF FREE-ENERGIES OF SOLVATION AND PARTITION-COEFFICIENTS, Journal of organic chemistry, 63(13), 1998, pp. 4305-4313
WHAT IS THE BEST SEMICLASSICAL METHOD FOR PHOTOCHEMICAL DYNAMICS OF SYSTEMS WITH CONICAL INTERSECTIONS
Authors: TOPALER MS ALLISON TC SCHWENKE DW TRUHLAR DG
Citation: Ms. Topaler et al., WHAT IS THE BEST SEMICLASSICAL METHOD FOR PHOTOCHEMICAL DYNAMICS OF SYSTEMS WITH CONICAL INTERSECTIONS, The Journal of chemical physics, 109(9), 1998, pp. 3321-3345
DENSITY-FUNCTIONAL SOLVATION MODEL-BASED ON CM2 ATOMIC CHARGES
Authors: ZHU TH LI JB HAWKINS GD CRAMER CJ TRUHLAR DG
Citation: Th. Zhu et al., DENSITY-FUNCTIONAL SOLVATION MODEL-BASED ON CM2 ATOMIC CHARGES, The Journal of chemical physics, 109(20), 1998, pp. 9117-9133
VARIATIONAL REACTION-PATH ALGORITHM
Authors: FAST PL TRUHLAR DG
Citation: Pl. Fast et Dg. Truhlar, VARIATIONAL REACTION-PATH ALGORITHM, The Journal of chemical physics, 109(10), 1998, pp. 3721-3729
POTENTIAL-ENERGY SURFACES OF NAFH
Authors: TOPALER MS TRUHLAR DG CHANG XY PIECUCH P POLANYI JC
Citation: Ms. Topaler et al., POTENTIAL-ENERGY SURFACES OF NAFH, The Journal of chemical physics, 108(13), 1998, pp. 5349-5377
THE PHOTOABSORPTION SPECTRUM OF NA-CENTER-DOT-CENTER-DOT-CENTER-DOT-FH VAN-DER-WAALS MOLECULE - COMPARISON OF THEORY AND EXPERIMENT FOR A HARPOONING REACTION STUDIED BY TRANSITION-STATE SPECTROSCOPY
Authors: TOPALER MS TRUHLAR DG CHANG XY PIECUCH P POLANYI JC
Citation: Ms. Topaler et al., THE PHOTOABSORPTION SPECTRUM OF NA-CENTER-DOT-CENTER-DOT-CENTER-DOT-FH VAN-DER-WAALS MOLECULE - COMPARISON OF THEORY AND EXPERIMENT FOR A HARPOONING REACTION STUDIED BY TRANSITION-STATE SPECTROSCOPY, The Journal of chemical physics, 108(13), 1998, pp. 5378-5390
THE INTERFACE OF ELECTRONIC-STRUCTURE AND DYNAMICS FOR REACTIONS IN SOLUTION
Authors: CHUANG YY CRAMER CJ TRUHLAR DG
Citation: Yy. Chuang et al., THE INTERFACE OF ELECTRONIC-STRUCTURE AND DYNAMICS FOR REACTIONS IN SOLUTION, International journal of quantum chemistry, 70(4-5), 1998, pp. 887-896
ABCRATE - A PROGRAM FOR THE CALCULATION OF ATOM-DIATOM REACTION-RATES
Authors: GARRETT BC LYNCH GC ALLISON TC TRUHLAR DG
Citation: Bc. Garrett et al., ABCRATE - A PROGRAM FOR THE CALCULATION OF ATOM-DIATOM REACTION-RATES, Computer physics communications, 109(1), 1998, pp. 47-54
BASIS-SET EXTRAPOLATION
Authors: TRUHLAR DG
Citation: Dg. Truhlar, BASIS-SET EXTRAPOLATION, Chemical physics letters, 294(1-3), 1998, pp. 45-48
UNIVERSAL REACTION FIELD MODEL-BASED ON AB-INITIO HARTREE-FOCK THEORY
Authors: LI JB HAWKINS GD CRAMER CJ TRUHLAR DG
Citation: Jb. Li et al., UNIVERSAL REACTION FIELD MODEL-BASED ON AB-INITIO HARTREE-FOCK THEORY, Chemical physics letters, 288(2-4), 1998, pp. 293-298
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