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Results: 1-12 |
Results: 12
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
GRAND-CANONICAL ENSEMBLE MOLECULAR-DYNAMICS SIMULATIONS - REFORMULATION OF EXTENDED SYSTEM DYNAMICS APPROACHES
Authors: LYNCH GC PETTITT BM
Citation: Gc. Lynch et Bm. Pettitt, GRAND-CANONICAL ENSEMBLE MOLECULAR-DYNAMICS SIMULATIONS - REFORMULATION OF EXTENDED SYSTEM DYNAMICS APPROACHES, The Journal of chemical physics, 107(20), 1997, pp. 8594-8610
AN IMPROVED POTENTIAL-ENERGY SURFACE FOR THE H2CL SYSTEM AND ITS USE FOR CALCULATIONS OF RATE COEFFICIENTS AND KINETIC ISOTOPE EFFECTS
Authors: ALLISON TC LYNCH GC TRUHLAR DG GORDON MS
Citation: Tc. Allison et al., AN IMPROVED POTENTIAL-ENERGY SURFACE FOR THE H2CL SYSTEM AND ITS USE FOR CALCULATIONS OF RATE COEFFICIENTS AND KINETIC ISOTOPE EFFECTS, Journal of physical chemistry, 100(32), 1996, pp. 13575-13587
IMPROVED METHODS FOR SEMIEMPIRICAL SOLVATION MODELS
Authors: LIOTARD DA HAWKINS GD LYNCH GC CRAMER CJ TRUHLAR DG
Citation: Da. Liotard et al., IMPROVED METHODS FOR SEMIEMPIRICAL SOLVATION MODELS, Journal of computational chemistry, 16(4), 1995, pp. 422-440
A NEW POTENTIAL-ENERGY SURFACE FOR H2BR AND ITS USE TO CALCULATE BRANCHING RATIOS AND KINETIC ISOTOPE EFFECTS FOR THE H+HBR REACTION
Authors: LYNCH GC TRUHLAR DG BROWN FB ZHAO JG
Citation: Gc. Lynch et al., A NEW POTENTIAL-ENERGY SURFACE FOR H2BR AND ITS USE TO CALCULATE BRANCHING RATIOS AND KINETIC ISOTOPE EFFECTS FOR THE H+HBR REACTION, Journal of physical chemistry, 99(1), 1995, pp. 207-225
POLYRATE-6.5 - A NEW VERSION OF A COMPUTER-PROGRAM FOR THE CALCULATION OF CHEMICAL-REACTION RATES FOR POLYATOMICS
Authors: STECKLER R HU WP LIU YP LYNCH GC GARRETT BC ISAACSON AD MELISSAS VS LU DH TRUONG TN SACHCHIDA NR HANCOCK GC LAUDERDALE JG JOSEPH T TRUHLAR DG
Citation: R. Steckler et al., POLYRATE-6.5 - A NEW VERSION OF A COMPUTER-PROGRAM FOR THE CALCULATION OF CHEMICAL-REACTION RATES FOR POLYATOMICS, Computer physics communications, 88(2-3), 1995, pp. 341-343
MORATE-6.5 - A NEW VERSION OF A COMPUTER-PROGRAM FOR DIRECT DYNAMICS CALCULATIONS OF CHEMICAL-REACTION RATE CONSTANTS
Authors: HU WP LYNCH GC LIU YP ROSSI I STEWART JJP STECKLER R GARRETT BC ISAACSON AD LU DH MELISSAS VS TRUHLAR DG
Citation: Wp. Hu et al., MORATE-6.5 - A NEW VERSION OF A COMPUTER-PROGRAM FOR DIRECT DYNAMICS CALCULATIONS OF CHEMICAL-REACTION RATE CONSTANTS, Computer physics communications, 88(2-3), 1995, pp. 344-346
KINETIC ISOTOPE STUDIES OF THE GAS-PHASE REACTION (H,D,MU)-](H,D,MU)H+BR(HBR)
Authors: LYNCH GC TRUHLAR DG BROWN FB ZHAO JG
Citation: Gc. Lynch et al., KINETIC ISOTOPE STUDIES OF THE GAS-PHASE REACTION (H,D,MU)-](H,D,MU)H+BR(HBR), Hyperfine interactions, 87(1-4), 1994, pp. 885-898
AB-INITIO CHEMICAL-KINETICS - CONVERGED QUANTAL REACTION-RATE CONSTANTS FOR THE D-2 SYSTEM(H)
Authors: MIELKE SL LYNCH GC TRUHLAR DG SCHWENKE DW
Citation: Sl. Mielke et al., AB-INITIO CHEMICAL-KINETICS - CONVERGED QUANTAL REACTION-RATE CONSTANTS FOR THE D-2 SYSTEM(H), Journal of physical chemistry, 98(33), 1994, pp. 8000-8008
A MORE ACCURATE POTENTIAL-ENERGY SURFACE AND QUANTUM-MECHANICAL CROSS-SECTION CALCULATIONS FOR THE F-H-2 REACTION (VOL 213, PG 10, 1993)()
Authors: MIELKE SL LYNCH GC TRUHLAR DG SCHWENKE DW
Citation: Sl. Mielke et al., A MORE ACCURATE POTENTIAL-ENERGY SURFACE AND QUANTUM-MECHANICAL CROSS-SECTION CALCULATIONS FOR THE F-H-2 REACTION (VOL 213, PG 10, 1993)(), Chemical physics letters, 217(1-2), 1994, pp. 173-174
A SEPARABLE ROTATION APPROXIMATION FOR THE CALCULATION OF CHEMICAL-REACTION RATES
Authors: MIELKE SL LYNCH GC TRUHLAR DG SCHWENKE DW
Citation: Sl. Mielke et al., A SEPARABLE ROTATION APPROXIMATION FOR THE CALCULATION OF CHEMICAL-REACTION RATES, Chemical physics letters, 216(3-6), 1993, pp. 441-446
A MORE ACCURATE POTENTIAL-ENERGY SURFACE AND QUANTUM-MECHANICAL CROSS-SECTION CALCULATIONS FOR THE F+H2 REACTION
Authors: MIELKE SL LYNCH GC TRUHLAR DG SCHWENKE DW
Citation: Sl. Mielke et al., A MORE ACCURATE POTENTIAL-ENERGY SURFACE AND QUANTUM-MECHANICAL CROSS-SECTION CALCULATIONS FOR THE F+H2 REACTION, Chemical physics letters, 213(1-2), 1993, pp. 10-16
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