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Results: 26-50/100
Authors:
Truhlar, DG
Garrett, BC
Citation: Dg. Truhlar et Bc. Garrett, Multidimensional transition state theory and the validity of Grote-Hynes theory, J PHYS CH B, 104(5), 2000, pp. 1069-1072
Authors:
Winget, P
Hawkins, GD
Cramer, CJ
Truhlar, DG
Citation: P. Winget et al., Prediction of vapor pressures from self-solvation free energies calculatedby the SM5 series of universal solvation models, J PHYS CH B, 104(19), 2000, pp. 4726-4734
Authors:
Winget, P
Weber, EJ
Cramer, CJ
Truhlar, DG
Citation: P. Winget et al., Computational electrochemistry: aqueous one-electron oxidation potentials for substituted anilines (vol 2, pg 1231, 2000), PHYS CHEM P, 2(8), 2000, pp. 1871-1871
Authors:
Winget, P
Weber, EJ
Cramer, CJ
Truhlar, DG
Citation: P. Winget et al., Computational electrochemistry: aqueous one-electron oxidation potentials for substituted anilines, PHYS CHEM P, 2(6), 2000, pp. 1231-1239
Authors:
Alagia, M
Balucani, N
Cartechini, L
Casavecchia, P
Volpi, GG
Aoiz, FJ
Banares, L
Allison, TC
Mielke, SL
Truhlar, DG
Citation: M. Alagia et al., Dynamics of the Cl+H-2/D-2 reaction: a comparison of crossed molecular beam experiments with quasiclassical trajectory and quantum mechanical calculations, PCCP PHYS C, 2(4), 2000, pp. 599-612
Authors:
Truhlar, DG
Citation: Dg. Truhlar, Perspective on "Principles for a direct SCF approach to LCAO-MO ab initio calculations" - Almlof J, Faegri K Jr, Korsell K (1982) J Comput Chem 3 : 385-399, THEOR CH AC, 103(3-4), 2000, pp. 349-352
Authors:
Srinivasan, J
Truhlar, DG
Citation: J. Srinivasan et Dg. Truhlar, Comment on rate constants for reactions of tritium atoms with H-2, D-2, and HD, J PHYS CH A, 104(9), 2000, pp. 1965-1967
Authors:
Hack, MD
Truhlar, DG
Citation: Md. Hack et Dg. Truhlar, Nonadiabatic trajectories at an exhibition, J PHYS CH A, 104(34), 2000, pp. 7917-7926
Authors:
Chuang, YY
Coitino, EL
Truhlar, DG
Citation: Yy. Chuang et al., How should we calculate transition state geometries for radical reactions?The effect of spin contamination on the prediction of geometries for open-shell saddle points, J PHYS CH A, 104(3), 2000, pp. 446-450
Authors:
Fast, PL
Truhlar, DG
Citation: Pl. Fast et Dg. Truhlar, MC-QCISD: Multi-coefficient correlation method based on quadratic configuration interaction with single and double excitations, J PHYS CH A, 104(26), 2000, pp. 6111-6116
Authors:
Lynch, BJ
Fast, PL
Harris, M
Truhlar, DG
Citation: Bj. Lynch et al., Adiabatic connection for kinetics, J PHYS CH A, 104(21), 2000, pp. 4811-4815
Authors:
Hack, MD
Jasper, AW
Volobuev, YL
Schwenke, DW
Truhlar, DG
Citation: Md. Hack et al., Do semiclassical trajectory theories provide an accurate picture of radiationless decay for systems with accessible surface crossings?, J PHYS CH A, 104(2), 2000, pp. 217-232
Authors:
Li, JB
Zhu, TH
Cramer, CJ
Truhlar, DG
Citation: Jb. Li et al., A universal solvation model based on class IV charges and the intermediateneglect of differential overlap for the spectroscopy molecular orbital method, J PHYS CH A, 104(11), 2000, pp. 2178-2182
Authors:
Dolney, DM
Hawkins, GD
Winget, P
Liotard, DA
Cramer, CJ
Truhlar, DG
Citation: Dm. Dolney et al., Universal solvation model based on conductor-like screening model, J COMPUT CH, 21(5), 2000, pp. 340-366
Authors:
Giesen, DJ
Gu, MZ
Cramer, CJ
Truhlar, DG
Citation: Dj. Giesen et al., A universal organic solvation model. (vol 61, pg 8720, 1996), J ORG CHEM, 65(18), 2000, pp. 5886-5886
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? (vol 109, pg 3321, 1998), J CHEM PHYS, 113(9), 2000, pp. 3928-3928
Authors:
Roberto-Neto, O
Machado, FBC
Truhlar, DG
Citation: O. Roberto-neto et al., Energetic and structural features of the CH4+O(P-3)-> CH3+OH abstraction reaction: Does perturbation theory from a multiconfiguration reference state(finally) provide a balanced treatment of transition states? - (vol 111, pg 10046, 1999), J CHEM PHYS, 113(9), 2000, pp. 3929-3929
Authors:
Topper, RQ
Tawa, GJ
Truhlar, DG
Citation: Rq. Topper et al., Quantum free-energy calculations: A three-dimensional test case (vol 97, pg 3668, 1992), J CHEM PHYS, 113(9), 2000, pp. 3930-3930
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 (vol 109, pg 9117, 1998), J CHEM PHYS, 113(9), 2000, pp. 3930-3930
Authors:
Fast, PL
Sanchez, ML
Truhlar, DG
Citation: Pl. Fast et al., Infinite basis limits in electronic structure theory (vol 111, pg 2921, 1999), J CHEM PHYS, 113(9), 2000, pp. 3931-3931
Authors:
Martin, JML
Sundermann, A
Fast, PL
Truhlar, DG
Citation: Jml. Martin et al., Thermochemical analysis of core correlation and scalar relativistic effects on molecular atomization energies, J CHEM PHYS, 113(4), 2000, pp. 1348-1358
Authors:
Rodgers, JM
Fast, PL
Truhlar, DG
Citation: Jm. Rodgers et al., Multilevel geometry optimization, J CHEM PHYS, 112(7), 2000, pp. 3141-3147
Multiconfiguration molecular mechanics algorithm for potential energy surfaces of chemical reactions
Authors:
Kim, Y
Corchado, JC
Villa, J
Xing, J
Truhlar, DG
Citation: Y. Kim et al., Multiconfiguration molecular mechanics algorithm for potential energy surfaces of chemical reactions, J CHEM PHYS, 112(6), 2000, pp. 2718-2735
Authors:
Chuang, YY
Truhlar, DG
Citation: Yy. Chuang et Dg. Truhlar, Statistical thermodynamics of bond torsional modes, J CHEM PHYS, 112(3), 2000, pp. 1221-1228
Authors:
Volobuev, YL
Hack, MD
Topaler, MS
Truhlar, DG
Citation: Yl. Volobuev et al., Continuous surface switching: An improved time-dependent self-consistent-field method for nonadiabatic dynamics, J CHEM PHYS, 112(22), 2000, pp. 9716-9726