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Results: 76-100/100
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
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
Infinite basis limits in electronic structure theory
Authors: Fast, PL Sanchez, ML Truhlar, DG
Citation: Pl. Fast et al., Infinite basis limits in electronic structure theory, J CHEM PHYS, 111(7), 1999, pp. 2921-2926
Accurate dipole moments from Hartree-Fock calculations by means of class IV charges
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
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?
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?, J CHEM PHYS, 111(22), 1999, pp. 10046-10052
Density functional solvation model based on CM2 atomic charges (vol 109, pg 9117, 1998)
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
A class IV charge model for molecular excited states (vol 110, pg 724, 1999)
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
Analytic potential energy surfaces and their couplings for the electronically nonadiabatic chemical processes Na(3p)+H-2 -> Na(3s)+H-2 and Na(3p)+H-2-> NaH+H
Authors: Hack, MD Truhlar, DG
Citation: Md. Hack et Dg. Truhlar, Analytic potential energy surfaces and their couplings for the electronically nonadiabatic chemical processes Na(3p)+H-2 -> Na(3s)+H-2 and Na(3p)+H-2-> NaH+H, J CHEM PHYS, 110(9), 1999, pp. 4315-4337
The Gaussian-2 method with proper dissociation, improved accuracy, and less cost
Authors: Fast, PL Sanchez, ML Corchado, JC Truhlar, DG
Citation: Pl. Fast et al., The Gaussian-2 method with proper dissociation, improved accuracy, and less cost, J CHEM PHYS, 110(24), 1999, pp. 11679-11681
A class IV charge model for molecular excited states
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
Comment on "On the Longuet-Higgins phase and its relation to the electronic adiabatic-diabatic transformation angle"
Authors: Kendrick, BK Mead, CA Truhlar, DG
Citation: Bk. Kendrick et al., Comment on "On the Longuet-Higgins phase and its relation to the electronic adiabatic-diabatic transformation angle", J CHEM PHYS, 110(15), 1999, pp. 7594-7597
Analytical energy gradients of a self-consistent reaction-field solvation model based on CM2 atomic charges
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
Infrared absorption line strengths of the Na center dot center dot center dot FH van der Waals molecule
Authors: Topaler, M Piecuch, P Truhlar, DG
Citation: M. Topaler et al., Infrared absorption line strengths of the Na center dot center dot center dot FH van der Waals molecule, J CHEM PHYS, 110(12), 1999, pp. 5634-5638
What is the best semiclassical method for photochemical dynamics of systems with conical intersections? (vol 109, pg 3321, 1998)
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, 110(1), 1999, pp. 687-688
Implicit solvation models: Equilibria, structure, spectra, and dynamics
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
Multi-coefficient Gaussian-3 method for calculating potential energy surfaces
Authors: Fast, PL Sanchez, ML Truhlar, DG
Citation: Pl. Fast et al., Multi-coefficient Gaussian-3 method for calculating potential energy surfaces, CHEM P LETT, 306(5-6), 1999, pp. 407-410
Quantum mechanism in the photodissociation of NaFH complex: a challenge tosemiclassical analysis
Authors: Zeiri, Y Katz, G Kosloff, R Topaler, MS Truhlar, DG Polanyi, JC
Citation: Y. Zeiri et al., Quantum mechanism in the photodissociation of NaFH complex: a challenge tosemiclassical analysis, CHEM P LETT, 300(5-6), 1999, pp. 523-528
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)
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
Nonequilibrium solvation effects for a polyatomic reaction in solution
Authors: Chuang, YY Truhlar, DG
Citation: Yy. Chuang et Dg. Truhlar, Nonequilibrium solvation effects for a polyatomic reaction in solution, J AM CHEM S, 121(43), 1999, pp. 10157-10167
Quantum mechanical dynamical effects in an enzyme-catalyzed proton transfer reaction
Authors: Alhambra, C Gao, JL Corchado, JC Villa, J Truhlar, DG
Citation: C. Alhambra et al., Quantum mechanical dynamical effects in an enzyme-catalyzed proton transfer reaction, J AM CHEM S, 121(10), 1999, pp. 2253-2258
General Discussion
Authors: Truhlar, DG Miller, WH Kuppermann, A Dellago, C Bowman, JM Basilevsky, MV Schulten, KJ Allen, WD Child, MS",Botschwina,"Chan, GKL Lendvay, G Morokuma, K Olivucci, M Martinez, TJ
Citation: Dg. Truhlar et al., General Discussion, FARADAY DIS, (110), 1998, pp. 91-104
General discussion
Authors: Davidson, ER Morokuma, K Nguyen, MT Allen, WD Clary, DC Handy, NC Schatz, GC Light, JC Bowman, JM Zhang, JZH Manthe, U Connor, JNL Jakubetz, W Manolopoulos, DE Kuppermann, A Taylor, PR Anderson, JB Aoiz, FJ Castillo, JF Lagana, A de Aspuru, O Tully, JC Lemoine, D Dobbyn, A Mahapatra, S Miller, WH Poirier, B Stoecklin, T Hutson, J Truhlar, DG Nyman, GBL Huarte-Larranaga, F Gimenez, X Althorpe, SC Balint-Kurti, GG Kouri, DJ Kroes, GJ Riganelli, A Goldfield, E Knowles, PJ Trindle, C Schaefer, HF
Citation: Er. Davidson et al., General discussion, FARADAY DIS, (110), 1998, pp. 207-252
General discussion
Authors: Child, MS Darling, GR Kroes, GJ Truhlar, DG Light, JC McCormack, DA Tozer, DJ Clary, DC Bird, DM Zhang, JZH Holloway, S Taylor, PR Persson, M Jackson, BE Anderson, JB Bowman, JM Thompson, DL Hynes, JT Basilevsky, MV Chandler, D Sprik, M Morokuma, K Bolhuis, PG Al-Halabi, AS Hammer, B Davidson, ER Tully, JC Martinez, TJ Hillier, IH Meier, RJ Schulten, KJ Kuppermann, A
Citation: Ms. Child et al., General discussion, FARADAY DIS, (110), 1998, pp. 347-378
General discussion
Authors: Truhlar, DG Jorgensen, WL Nguyen, MT Anderson, JB Chandler, D Hammes-Schiffer, S Bolhuis, PG Hillier, IH Dellago, C Connor, JNL Basilevsky, MV Tully, JC Bowman, JM Goldfield, EM Katz, G Martinez, TJ Jakubetz, W Schranz, HW Schulten, KJ Sprik, M Schatz, GC Hynes, JT Williams, IH Taylor, PR Verma, CS Lagana, A Morokuma, K Trindle, C Schaefer, HF Burton, NA Blancafort, L
Citation: Dg. Truhlar et al., General discussion, FARADAY DIS, (110), 1998, pp. 477-520
Chemical reaction theory: Summarizing remarks
Authors: Truhlar, DG
Citation: Dg. Truhlar, Chemical reaction theory: Summarizing remarks, FARADAY DIS, (110), 1998, pp. 521-535
Variational transition state theory calculations of thermal rate coefficients for the O(P-3)+HCl reaction
Authors: Allison, TC Ramachandran, B Senekowitsch, J Truhlar, DG Wyatt, RE
Citation: Tc. Allison et al., Variational transition state theory calculations of thermal rate coefficients for the O(P-3)+HCl reaction, THEOCHEM, 454(2-3), 1998, pp. 307-314
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