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Results: 1-12 |
Results: 12
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
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
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
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
NEW METHODS FOR POTENTIAL FUNCTIONS FOR SIMULATING BIOLOGICAL MOLECULES
Authors: HAWKINS GD CRAMER CJ TRUHLAR DG
Citation: Gd. Hawkins et al., NEW METHODS FOR POTENTIAL FUNCTIONS FOR SIMULATING BIOLOGICAL MOLECULES, Journal de chimie physique et de physico-chimie biologique, 94(7-8), 1997, pp. 1448-1481
PARAMETRIZED MODEL FOR AQUEOUS FREE-ENERGIES OF SOLVATION USING GEOMETRY-DEPENDENT ATOMIC SURFACE TENSIONS WITH IMPLICIT ELECTROSTATICS
Authors: HAWKINS GD CRAMER CJ TRUHLAR DG
Citation: Gd. Hawkins et al., PARAMETRIZED MODEL FOR AQUEOUS FREE-ENERGIES OF SOLVATION USING GEOMETRY-DEPENDENT ATOMIC SURFACE TENSIONS WITH IMPLICIT ELECTROSTATICS, JOURNAL OF PHYSICAL CHEMISTRY B, 101(36), 1997, pp. 7147-7157
A UNIVERSAL MODEL FOR THE QUANTUM-MECHANICAL CALCULATION OF FREE-ENERGIES OF SOLVATION IN NONAQUEOUS SOLVENTS
Authors: GIESEN DJ HAWKINS GD LIOTARD DA CRAMER CJ TRUHLAR DG
Citation: Dj. Giesen et al., A UNIVERSAL MODEL FOR THE QUANTUM-MECHANICAL CALCULATION OF FREE-ENERGIES OF SOLVATION IN NONAQUEOUS SOLVENTS, Theoretical chemistry accounts, 98(2-3), 1997, pp. 85-109
PARAMETRIZED MODELS OF AQUEOUS FREE-ENERGIES OF SOLVATION BASED ON PAIRWISE DESCREENING OF SOLUTE ATOMIC CHARGES FROM A DIELECTRIC MEDIUM
Authors: HAWKINS GD CRAMER CJ TRUHLAR DG
Citation: Gd. Hawkins et al., PARAMETRIZED MODELS OF AQUEOUS FREE-ENERGIES OF SOLVATION BASED ON PAIRWISE DESCREENING OF SOLUTE ATOMIC CHARGES FROM A DIELECTRIC MEDIUM, Journal of physical chemistry, 100(51), 1996, pp. 19824-19839
MODEL FOR AQUEOUS SOLVATION BASED ON CLASS-IV ATOMIC CHARGES AND FIRST SOLVATION SHELL EFFECTS
Authors: CHAMBERS CC HAWKINS GD CRAMER CJ TRUHLAR DG
Citation: Cc. Chambers et al., MODEL FOR AQUEOUS SOLVATION BASED ON CLASS-IV ATOMIC CHARGES AND FIRST SOLVATION SHELL EFFECTS, Journal of physical chemistry, 100(40), 1996, pp. 16385-16398
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
PAIRWISE SOLUTE DESCREENING OF SOLUTE CHARGES FROM A DIELECTRIC MEDIUM
Authors: HAWKINS GD CRAMER CJ TRUHLAR DG
Citation: Gd. Hawkins et al., PAIRWISE SOLUTE DESCREENING OF SOLUTE CHARGES FROM A DIELECTRIC MEDIUM, Chemical physics letters, 246(1-2), 1995, pp. 122-129
FARADAY SYMPOSIUM-29 ON POTENTIAL-ENERGY SURFACES AND ORGANIC-REACTION PATHS - COMMENT (VOL 90, PG 1802, 1994)
Authors: CRAMER CJ HAWKINS GD TRUHLAR DG
Citation: Cj. Cramer et al., FARADAY SYMPOSIUM-29 ON POTENTIAL-ENERGY SURFACES AND ORGANIC-REACTION PATHS - COMMENT (VOL 90, PG 1802, 1994), Journal of the Chemical Society. Faraday transactions, 90(20), 1994, pp. 3203-3203
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