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Results: 26-50/52
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:
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:
Li, J
Cramer, CJ
Truhlar, DG
Citation: J. Li et al., Two-response-time model based on CM2/INDO/S2 electrostatic potentials for the dielectric polarization component of solvatochromic shifts on vertical excitation energies, INT J QUANT, 77(1), 2000, pp. 264-280
Authors:
Winget, P
Cramer, CJ
Truhlar, DG
Citation: P. Winget et al., Prediction of soil sorption coefficients using a universal solvation model, ENV SCI TEC, 34(22), 2000, pp. 4733-4740
Authors:
French, AD
Kelterer, AM
Cramer, CJ
Johnson, GP
Dowd, MK
Citation: Ad. French et al., A QM/MM analysis of the conformations of crystalline sucrose moieties, CARBOHY RES, 326(4), 2000, pp. 305-322
Authors:
Holland, PL
Cramer, CJ
Wilkinson, EC
Mahapatra, S
Rodgers, KR
Itoh, S
Taki, M
Fukuzumi, S
Que, L
Tolman, WB
Citation: Pl. Holland et al., Resonance Raman spectroscopy as a probe of the bis(mu-oxo)dicopper core, J AM CHEM S, 122(5), 2000, pp. 792-802
Authors:
Srivastava, S
Ruane, PH
Toscano, JP
Sullivan, MB
Cramer, CJ
Chiapperino, D
Reed, EC
Falvey, DE
Citation: S. Srivastava et al., Structures of reactive nitrenium ions: Time-resolved infrared laser flash photolysis and computational studies of substituted N-methyl-N-arylnitrenium ions, J AM CHEM S, 122(34), 2000, pp. 8271-8278
Authors:
Sullivan, MB
Cramer, CJ
Citation: Mb. Sullivan et Cj. Cramer, Quantum chemical analysis of heteroarylnitrenium ions and mechanisms for their self-destruction, J AM CHEM S, 122(23), 2000, pp. 5588-5596
Authors:
Vondrak, T
Wang, H
Winget, P
Cramer, CJ
Zhu, XY
Citation: T. Vondrak et al., Interfacial electronic structure in thiolate self-assembled monolayers: Implication for molecular electronics, J AM CHEM S, 122(19), 2000, pp. 4700-4707
Authors:
Cramer, CJ
Squires, RR
Citation: Cj. Cramer et Rr. Squires, Quantum chemical characterization of the cyclization of the neocarzinostatin chromophore to the 1,5-didehydroindene biradical, ORG LETT, 1(2), 1999, pp. 215-218
Authors:
Vondrak, T
Cramer, CJ
Zhu, XY
Citation: T. Vondrak et al., The nature of electronic contact in self-assembled monolayers for molecular electronics: Evidence for strong coupling, J PHYS CH B, 103(42), 1999, pp. 8915-8919
Authors:
Li, JB
Zhu, TH
Hawkins, GD
Winget, P
Liotard, DA
Cramer, CJ
Truhlar, DG
Citation: Jb. Li et al., Extension of the platform of applicability of the SM5.42R universal solvation model, THEOR CH AC, 103(1), 1999, pp. 9-63
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 non-aqueous solvents (vol 98, pg 85, 1997), THEOR CH AC, 101(4), 1999, pp. 309-309
Authors:
Chuang, YY
Radhakrishnan, ML
Fast, PL
Cramer, CJ
Truhlar, DG
Citation: Yy. Chuang et al., Direct dynamics for free radical kinetics in solution: Solvent effect on the rate constant for the reaction of methanol with atomic hydrogen, J PHYS CH A, 103(25), 1999, pp. 4893-4909
Authors:
Li, JB
Cramer, CJ
Truhlar, DG
Citation: Jb. Li et al., Application of a universal solvation model to nucleic acid bases: Comparison of semiempirical molecular orbital theory, ab initio Hartree-Fock theory, and density functional theory, BIOPHYS CH, 78(1-2), 1999, pp. 147-155
Authors:
Cramer, CJ
Citation: Cj. Cramer, 2,3-Didehydro-1,4-benzoquinone. A quantum thermochemical study, J CHEM S P2, (11), 1999, pp. 2273-2283
Authors:
Cramer, CJ
Roberts, JT
Citation: Cj. Cramer et Jt. Roberts, Computational analysis - Y2K, SCIENCE, 286(5448), 1999, pp. 2281-2281
Authors:
Cramer, CJ
Hillmyer, MA
Citation: Cj. Cramer et Ma. Hillmyer, Perfluorocarbenes produced by thermal cracking. Barriers to generation andrearrangement, J ORG CHEM, 64(13), 1999, pp. 4850-4859
Authors:
Li, JB
Xing, JH
Cramer, CJ
Truhlar, DG
Citation: Jb. Li et al., Accurate dipole moments from Hartree-Fock calculations by means of class IV charges, J CHEM PHYS, 111(3), 1999, pp. 885-892
Authors:
Li, JB
Williams, B
Cramer, CJ
Truhlar, DG
Citation: Jb. Li et al., A class IV charge model for molecular excited states (vol 110, pg 724, 1999), J CHEM PHYS, 111(12), 1999, pp. 5624-5624
Authors:
Zhu, TH
Li, J
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, 111(12), 1999, pp. 5624-5624
Authors:
Li, JB
Williams, B
Cramer, CJ
Truhlar, DG
Citation: Jb. Li et al., A class IV charge model for molecular excited states, J CHEM PHYS, 110(2), 1999, pp. 724-733
Authors:
Zhu, TH
Li, JB
Liotard, DA
Cramer, CJ
Truhlar, DG
Citation: Th. Zhu et al., Analytical energy gradients of a self-consistent reaction-field solvation model based on CM2 atomic charges, J CHEM PHYS, 110(12), 1999, pp. 5503-5513
Authors:
Cramer, CJ
Truhlar, DG
Citation: Cj. Cramer et Dg. Truhlar, Implicit solvation models: Equilibria, structure, spectra, and dynamics, CHEM REV, 99(8), 1999, pp. 2161-2200
Authors:
Sullivan, MB
Brown, K
Cramer, CJ
Truhlar, DG
Citation: Mb. Sullivan et al., Quantum chemical analysis of para-substitution effects on the electronic structure of phenylnitrenium ions in the gas phase and aqueous solution (vol120, pg 11778, 1998), J AM CHEM S, 121(47), 1999, pp. 11026-11026