Truhlar, D. G.: search on Z-Library

The world's largest scientific articles store. 70,000,000+ articles for free.

Don't use scam websites

151

Improved Density Functionals for Water.

Erin E. Dahlke, Donald G. Truhlar

Journal:

Year:

2005

File:

PDF, 9 KB

2005

152

ChemInform Abstract: Density Functional Theory for Transition Metals and Transition Metal Chemistry

Christopher J. Cramer, Donald G. Truhlar

Journal:

Year:

2010

File:

PDF, 15 KB

2010

153

Electrostatic component of solvation: Comparison of SCRF continuum models

Carles Curutchet, Christopher J. Cramer, Donald G. Truhlar, Manuel F. Ruiz-López, , Daniel Rinaldi, Modesto Orozco, F. Javier Luque

Journal:

Journal of Computational Chemistry

Year:

2003

Language:

english

File:

PDF, 125 KB

english, 2003

154

Hydride transfer catalyzed by xylose isomerase: Mechanism and quantum effects

Mireia Garcia-Viloca, Cristóbal Alhambra, Donald G. Truhlar, Jiali Gao

Journal:

Journal of Computational Chemistry

Year:

2003

Language:

english

File:

PDF, 203 KB

english, 2003

155

Parameterization of charge model 3 for AM1, PM3, BLYP, and B3LYP

Jason D. Thompson, Christopher J. Cramer, Donald G. Truhlar

Journal:

Journal of Computational Chemistry

Year:

2003

Language:

english

File:

PDF, 472 KB

english, 2003

156

Valence bond theory for chemical dynamics

Donald G. Truhlar

Journal:

Journal of Computational Chemistry

Year:

2007

Language:

english

File:

PDF, 168 KB

english, 2007

157

Benchmarking approximate density functional theory for s/d excitation energies in 3d transition metal cations

Nathan E. Schultz, Yan Zhao, Donald G. Truhlar

Journal:

Journal of Computational Chemistry

Year:

2008

Language:

english

File:

PDF, 143 KB

english, 2008

158

The charge-transfer states in a stacked nucleobase dimer complex: A benchmark study

Adélia J. A. Aquino, Dana Nachtigallova, Pavel Hobza, Donald G. Truhlar, Christof Hättig, Hans Lischka

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 1.30 MB

english, 2011

159

Converged calculations of rotational energy transfer in HFHF collisions

David W. Schwenke, Donald G. Truhlar

Journal:

Journal of Computational Chemistry

Year:

1987

Language:

english

File:

PDF, 765 KB

english, 1987

160

A simple approximation for the vibrational partition function of a hindered internal rotation

Donald G. Truhlar

Journal:

Journal of Computational Chemistry

Year:

1991

Language:

english

File:

PDF, 455 KB

english, 1991

161

Projection operator method for geometry optimization with constraints

Da-Hong Lu, Meishan Zhao, Donald G. Truhlar

Journal:

Journal of Computational Chemistry

Year:

1991

Language:

english

File:

PDF, 899 KB

english, 1991

162

PM3-SM3: A general parameterization for including aqueous solvation effects in the PM3 molecular orbital model

Christopher J. Cramer, Donald G. Truhlar

Journal:

Journal of Computational Chemistry

Year:

1992

Language:

english

File:

PDF, 719 KB

english, 1992

163

Improved methods for semiempirical solvation models

Daniel A. Liotard, Gregory D. Hawkins, Gillian C. Lynch, Christopher J. Cramer, Donald G. Truhlar

Journal:

Journal of Computational Chemistry

Year:

1995

Language:

english

File:

PDF, 1.40 MB

english, 1995

164

Semiclassical variational transition state calculations for the reactions of H and D with thermal and vibrationally excited H2

Bruce C. Garrett, Donald G. Truhlar, A. J. C. Varandas, Normand C. Blais

Journal:

International Journal of Chemical Kinetics

Year:

1986

Language:

english

File:

PDF, 651 KB

english, 1986

165

Relative stability of alternative chair forms and hydroxymethyl conformations of β-d-glucopyranose

Susan E. Barrows, Frederic J. Dulles, Christopher J. Cramer, Alfred D. French, Donald G. Truhlar

Journal:

Carbohydrate Research

Year:

1995

Language:

english

File:

PDF, 1.78 MB

english, 1995

166

The importance of polarization for electron scattering in the intermediate energy region

D.G. Truhlar, J.K. Rice, S. Trajmar, D.C. Cartwright

Journal:

Chemical Physics Letters

Year:

1971

Language:

english

File:

PDF, 780 KB

english, 1971

167

A test of transition state theory against exact quantum mechanical calculations

D.G. Truhlar, A. Kuppermann

Journal:

Chemical Physics Letters

Year:

1971

Language:

english

File:

PDF, 359 KB

english, 1971

168

Comparison of boundary-value and initial-value methods for the accurate quantum-mechanical solution of the collinear reactive scattering problem

D.J. Diestler, D.G. Truhlar, A. Kuppermann

Journal:

Chemical Physics Letters

Year:

1972

Language:

english

File:

PDF, 623 KB

english, 1972

169

Test of Massey's method for calculating the static potential for electron scattering by N2

Donald G. Truhlar

Journal:

Chemical Physics Letters

Year:

1972

Language:

english

File:

PDF, 291 KB

english, 1972

170

Convenient determination of resonance states in atomic collisions

Donald G. Truhlar

Journal:

Chemical Physics Letters

Year:

1972

Language:

english

File:

PDF, 157 KB

english, 1972

171

Exact quantum mechanical reaction probabilities for the collinear H + H2 reaction on a porter-karplus potential energy surface

James W. Duff, Donald G. Truhlar

Journal:

Chemical Physics Letters

Year:

1973

Language:

english

File:

PDF, 295 KB

english, 1973

172

A direct test of the vibrationally adiabatic theory of chemical reactions

J.M. Bowman, Aron Kuppermann, J.T. Adams, Donald G. Truhlar

Journal:

Chemical Physics Letters

Year:

1973

Language:

english

File:

PDF, 374 KB

english, 1973

173

Importance of long-range forces and short-range forces in electron scattering: Elastic scattering by N2 at 10 and 30 eV

Maynard A Brandt, Donald G Truhlar

Journal:

Chemical Physics Letters

Year:

1973

Language:

english

File:

PDF, 423 KB

english, 1973

174

Finite-difference boundary-value method for determination of resonance widths in atomic collisions

Donald G. Truhlar

Journal:

Chemical Physics Letters

Year:

1974

Language:

english

File:

PDF, 445 KB

english, 1974

175

Classical probability matrix: Prediction of quantum-state distributions by a moment analysis of classical trajectories

Donald G. Truhlar, James W. Duff

Journal:

Chemical Physics Letters

Year:

1975

Language:

english

File:

PDF, 350 KB

english, 1975

176

Classical S matrix: Application of the Bessel uniform approximation to a chemical reaction

James W. Duff, Donald G. Truhlar

Journal:

Chemical Physics Letters

Year:

1976

Language:

english

File:

PDF, 557 KB

english, 1976

177

Rotationally and orbitally adiabatic basis sets for electron-molecule scattering

Nancy Ann Mulllaney, Donald G. Truhlar

Journal:

Chemical Physics Letters

Year:

1978

Language:

english

File:

PDF, 582 KB

english, 1978

178

Interpretation and temperature dependence of the energy of activation for the reactions H + Cl2, H2 + I, H + H2, and isotopic analogs

Donald G. Truhlar, Joni C. Gray

Journal:

Chemical Physics Letters

Year:

1978

Language:

english

File:

PDF, 570 KB

english, 1978

179

Quasiclassical trajectory studies of vibrational enhancement of collision-induced dissociation in collinear collisions

Joni C. Gray, Gerald A. Fraser, Donald G. Truhlar

Journal:

Chemical Physics Letters

Year:

1979

Language:

english

File:

PDF, 445 KB

english, 1979

180

SCF CI calculations for vibrational eigenvalues and wavefunctions of systems exhibiting fermi resonance

Todd C. Thompson, Donald G. Truhlar

Journal:

Chemical Physics Letters

Year:

1980

Language:

english

File:

PDF, 307 KB

english, 1980

181

Use of vibrationally adiabatic basis functions for inelastic atom-molecule scattering

Nancy Mullaney Harvey, Donald G. Truhlar

Journal:

Chemical Physics Letters

Year:

1980

Language:

english

File:

PDF, 355 KB

english, 1980

182

New method for estimating widths of scattering resonances from real stabilization graphs

Todd C. Thompson, Donald G. Truhlar

Journal:

Chemical Physics Letters

Year:

1982

Language:

english

File:

PDF, 415 KB

english, 1982

183

Semiclassical self-consistent-field method for reactive resonances

Bruce C. Garrett, Donald G. Truhlar

Journal:

Chemical Physics Letters

Year:

1982

Language:

english

File:

PDF, 471 KB

english, 1982

184

Algorithm for locating narrow resonances in coupled-channel quantal scattering calculations

Donald G. Truhlar, David W. Schwenke

Journal:

Chemical Physics Letters

Year:

1983

Language:

english

File:

PDF, 357 KB

english, 1983

185

Probability densities for quantum-mechanical collision resonances in reactive scattering

Todd C. Thompson, Donald G. Truhlar

Journal:

Chemical Physics Letters

Year:

1983

Language:

english

File:

PDF, 508 KB

english, 1983

186

An approximate potential energy surface for HeI2 collisions

David W. Schwenke, Donald G. Truhlar

Journal:

Chemical Physics Letters

Year:

1983

Language:

english

File:

PDF, 364 KB

english, 1983

187

Calculated product-state distributions for the reaction H + D2 → HD + D at relative translational energies 0.55 and 1.30 eV

Normand C. Blais, Donald G. Truhlar

Journal:

Chemical Physics Letters

Year:

1983

Language:

english

File:

PDF, 508 KB

english, 1983

188

Single-root, real-basis-function method with correct branch-point structure for complex resonances energies

Alan D. Isaacson, Donald G. Truhlar

Journal:

Chemical Physics Letters

Year:

1984

Language:

english

File:

PDF, 480 KB

english, 1984

189

Dissociation potential for breaking a CH bond in methane

Franklin B. Brown, Donald G. Truhlar

Journal:

Chemical Physics Letters

Year:

1985

Language:

english

File:

PDF, 489 KB

english, 1985

190

New techniques for the study of non-equilibrium effects in non-first-order systems

Carmay Lim, Donald G. Truhlar

Journal:

Chemical Physics Letters

Year:

1985

Language:

english

File:

PDF, 423 KB

english, 1985

191

A new semi-empirical method of correcting large-scale configuration interaction calculations for incomplete dynamic correlation of electrons

Franklin B. Brown, Donald G. Truhlar

Journal:

Chemical Physics Letters

Year:

1985

Language:

english

File:

PDF, 639 KB

english, 1985

192

The effect of transition-state bond angle on vibrational energy release in chemical reactions

Normand C. Blais, Donald G. Truhlar

Journal:

Chemical Physics Letters

Year:

1985

Language:

english

File:

PDF, 365 KB

english, 1985

193

An improved calculation of the transition state for the F + H2 reaction

Rozeanne Steckler, David W. Schwenke, Franklin B. Brown, Donald G. Truhlar

Journal:

Chemical Physics Letters

Year:

1985

Language:

english

File:

PDF, 271 KB

english, 1985

194

The potential energy surface of the jahn-teller-distorted 2E' ground state of copper trimer

Donald G. Truhlar, Todd C. Thompson, C.Alden Mead

Journal:

Chemical Physics Letters

Year:

1986

Language:

english

File:

PDF, 462 KB

english, 1986

195

Rapid convergence of discrete-basis representations of the amplitude density for quantal scattering calculations

Grazyna Staszewska, Donald G. Truhlar

Journal:

Chemical Physics Letters

Year:

1986

Language:

english

File:

PDF, 361 KB

english, 1986

196

Effect of orbital and rotational angular momentum averaging on branching ratios of dynamical resonances in the reaction H+p-H2→o-H2+H

Mirjana Mladenovic, Meishan Zhao, Donald G. Truhlar, David W. Schwenke, Yan Sun, Donald J. Kouri

Journal:

Chemical Physics Letters

Year:

1988

Language:

english

File:

PDF, 498 KB

english, 1988

197

The H + D2 reaction: Quasiclassical simulation of nascent HD ro-vibrational state distributions under experimentally probed high-energy conditions

Normand C. Blais, Donald G. Truhlar

Journal:

Chemical Physics Letters

Year:

1989

Language:

english

File:

PDF, 570 KB

english, 1989

198

Generalized born fragment charge model for solvation effects as a function of reaction coordinate

Susan C. Tucker, Donald G. Truhlar

Journal:

Chemical Physics Letters

Year:

1989

Language:

english

File:

PDF, 659 KB

english, 1989

199

Quantum-mechanical dynamics and quasiclassical trajectories for comparison to stimulated Raman pumping measurements of the high-energy state-to-state reaction dynamics of D+H2(ν=j=1)→HD(ν′=1,j′)+H

Normand C. Blais, Meishan Zhao, Donald G. Truhlar, David W. Schwenke, Donald J. Kouri

Journal:

Chemical Physics Letters

Year:

1990

Language:

english

File:

PDF, 709 KB

english, 1990

200

Trajectory calculations and converged quantum cross sections for D + H2(υ = 1, j = 1, Erel = 1.02 eV) → HD(υ′ = 1, j′) + H on a new potential energy surface

William J. Keogh, Arnold I. Boothroyd, Peter G. Martin, Steven L. Mielke, Donald G. Truhlar, David W. Schwenke

Journal:

Chemical Physics Letters

Year:

1992

Language:

english

File:

PDF, 439 KB

english, 1992