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

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101

A least-action variational method for calculating multidimensional tunneling probabilities for chemical reactions

Garrett, Bruce C., Truhlar, Donald G.

Journal:

The Journal of Chemical Physics

Year:

1983

Language:

english

File:

PDF, 903 KB

english, 1983

102

Resonance state approach to quantum mechanical variational transition state theory

Truhlar, Donald G., Garrett, Bruce C.

Journal:

Journal of Physical Chemistry

Year:

1992

Language:

english

File:

PDF, 471 KB

english, 1992

103

Variational transition-state theory

Truhlar, Donald G., Garrett, Bruce C.

Journal:

Accounts of Chemical Research

Year:

1980

Language:

english

File:

PDF, 1.26 MB

english, 1980

104

Reliable ab initio Calculation of a Chemical Reaction Rate and a Kinetic Isotope Effect: H + H$_{2}$ and $^{2}$H + $^{2}$H$_{2}$

Bruce C. Garrett and Donald G. Truhlar

Journal:

Proceedings of the National Academy of Sciences

Year:

1979

Language:

english

File:

PDF, 1022 KB

english, 1979

105

Quantum Mechanics of the H+H2 Reaction: Exact Scattering Probabilities for Collinear Collisions

Truhlar, Donald G.

Journal:

The Journal of Chemical Physics

Year:

1970

Language:

english

File:

PDF, 463 KB

english, 1970

106

Quantum-Chemical Characterization of the Properties and Reactivities of Metal–Organic Frameworks

Odoh, Samuel O., Cramer, Christopher J., Truhlar, Donald G., Gagliardi, Laura

Journal:

Chemical Reviews

Year:

2015

Language:

english

File:

PDF, 2.37 MB

english, 2015

107

Relationships Between Orbital Energies, Optical and Fundamental Gaps, and Exciton Shifts in Approximate Density Functional Theory and Quasiparticle Theory

Shu, Yinan, Truhlar, Donald G.

Journal:

Journal of Chemical Theory and Computation

Year:

2020

File:

PDF, 1.08 MB

2020

108

Comparison of convergence for the schwinger, optimized anomaly-free, and optimized minimum-norm variational methods for potential scattering

Devarajan Thirumalai, Donald G. Truhlar

Journal:

Chemical Physics Letters

Year:

1980

Language:

english

File:

PDF, 493 KB

english, 1980

109

Direct dynamics calculation of the kinetic isotope effect for an organic hydrogen-transfer reaction, including corner-cutting tunneling in 21 dimensions

Liu, Yi Ping, Lu, Da Hong, Gonzalez-Lafont, Angels, Truhlar, Donald G., Garrett, Bruce C.

Journal:

Journal of the American Chemical Society

Year:

1993

Language:

english

File:

PDF, 1.80 MB

english, 1993

110

« Passivität » oder « neue Aktivität » in der mystischen Erfahrung?

Karl Vl. Truhlar

Journal:

Year:

1962

File:

PDF, 909 KB

1962

111

Oxygen Interactions with Silica Surfaces: Coupled Cluster and Density Functional Investigation and the Development of a New ReaxFF Potential

Kulkarni, Anant D., Truhlar, Donald G., Goverapet Srinivasan, Sriram, van Duin, Adri C. T., Norman, Paul, Schwartzentruber, Thomas E.

Journal:

The Journal of Physical Chemistry C

Year:

2013

Language:

english

File:

PDF, 2.93 MB

english, 2013

112

Introductory lecture: Nonadiabatic effects in chemical dynamics

Jasper, Ahren W., Zhu, Chaoyuan, Nangia, Shikha, Truhlar, Donald G.

Journal:

Faraday Discussions

Year:

2004

Language:

english

File:

PDF, 242 KB

english, 2004

113

Test of variational transition state theory and the least-action approximation for multidimensional tunneling probabilities against accurate quantal rate constants for a collinear reaction involving tunneling into an excited state

Garrett, Bruce C., Abusalbi, Najib, Kouri, Donald J., Truhlar, Donald G.

Journal:

The Journal of Chemical Physics

Year:

1985

Language:

english

File:

PDF, 830 KB

english, 1985

114

Reporting Helicopter Emergency Medical Services in Major Incidents: A Delphi Study

Fattah, Sabina, Johnsen, Anne Siri, Sollid, Stephen J.M., Wisborg, Torben, Rehn, Marius, Sóti, Ákos, Truhlář, Anatolij, Krüger, Andreas J., Gunnarsson, Björn, Gryth, Dan, Ohlén, David, Fevang, Espen,

Journal:

Air Medical Journal

Year:

2016

Language:

english

File:

PDF, 217 KB

english, 2016

115

Computational electrochemistry: prediction of liquid-phase reduction potentials

Marenich, Aleksandr V., Ho, Junming, Coote, Michelle L., Cramer, Christopher J., Truhlar, Donald G.

Journal:

Physical Chemistry Chemical Physics

Year:

2014

Language:

english

File:

PDF, 2.23 MB

english, 2014

116

Hydrogen shift isomerizations in the kinetics of the second oxidation mechanism of alkane combustion. Reactions of the hydroperoxypentylperoxy OOQOOH radical

Xing, Lili, Bao, Junwei Lucas, Wang, Zhandong, Wang, Xuetao, Truhlar, Donald G.

Journal:

Combustion and Flame

Year:

2018

Language:

english

File:

PDF, 3.12 MB

english, 2018

117

A new century of theoretical chemistry

C.J. Cramer, D.G. Truhlar

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2000

Language:

english

File:

PDF, 32 KB

english, 2000

118

Chemical reaction thresholds are resonances

Ronald S. Friedman, Donald G. Truhlar

Journal:

Chemical Physics Letters

Year:

1991

Language:

english

File:

PDF, 637 KB

english, 1991

119

Density Functional for Spectroscopy: No Long-Range Self-Interaction Error, Good Performance for Rydberg and Charge-Transfer States, and Better Performance on Average than B3LYP for Ground States

Zhao, Yan, Truhlar, Donald G.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 117 KB

english, 2006

120

Chloroform as a Hydrogen Atom Donor in Barton Reductive Decarboxylation Reactions

Ho, Junming, Zheng, Jingjing, Meana-Pañeda, Rubén, Truhlar, Donald G., Ko, Eun Jung, Savage, G. Paul, Williams, Craig M., Coote, Michelle L., Tsanaktsidis, John

Journal:

Journal of Organic Chemistry

Year:

2013

Language:

english

File:

PDF, 582 KB

english, 2013

121

Coupled-surface investigation of the photodissociation of NH[sub 3](Ã): Effect of exciting the symmetric and antisymmetric stretching modes

Bonhommeau, David, Valero, Rosendo, Truhlar, Donald G., Jasper, Ahren W.

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 1.13 MB

english, 2009

122

De viribus naturae humanae in vita spirituali

Journal:

Year:

1954

File:

PDF, 1.75 MB

1954

123

Universal Solvation Model Based on the Generalized Born Approximation with Asymmetric Descreening

Marenich, Aleksandr V., Cramer, Christopher J., Truhlar, Donald G.

Journal:

Journal of Chemical Theory and Computation

Year:

2009

Language:

english

File:

PDF, 180 KB

english, 2009

124

Variational transition state theory with least-action tunneling calculations for the kinetic isotope effects in the Cl+H2 reaction: Tests of extended-LEPS, information-theoretic, and diatomics-in-molecules potential energy surfaces

Tucker, Susan C., Truhlar, Donald G., Garrett, Bruce C., Isaacson, Alan D.

Journal:

The Journal of Chemical Physics

Year:

1985

Language:

english

File:

PDF, 1.67 MB

english, 1985

125

Effects of a static magnetic field on phenol degradation effectiveness and Rhodococcus erythropolis growth and respiration in a fed-batch reactor

Křiklavová, Lucie, Truhlář, Martin, Škodová, Petra, Lederer, Tomáš, Jirků, Vladimír

Journal:

Bioresource Technology

Year:

2014

Language:

english

File:

PDF, 689 KB

english, 2014

126

Surface diffusion of H on Ni(100): Interpretation of the transition temperature

Wonchoba, Steven E., Hu, Wei-Ping, Truhlar, Donald G.

Journal:

Physical Review B

Year:

1995

Language:

english

File:

PDF, 779 KB

english, 1995

127

X-Pol Potential: An Electronic Structure-Based Force Field for Molecular Dynamics Simulation of a Solvated Protein in Water

Xie, Wangshen, Orozco, Modesto, Truhlar, Donald G., Gao, Jiali

Journal:

Journal of Chemical Theory and Computation

Year:

2009

Language:

english

File:

PDF, 971 KB

english, 2009

128

Trapping and Thermal Release of Noble Gases at a Nickel Surface

Truhlar, John F.

Journal:

Journal of Applied Physics

Year:

1970

Language:

english

File:

PDF, 755 KB

english, 1970

129

On the Performances of the M06 Family of Density Functionals for Electronic Excitation Energies

Jacquemin, Denis, Perpète, Eric A., Ciofini, Ilaria, Adamo, Carlo, Valero, Rosendo, Zhao, Yan, Truhlar, Donald G.

Journal:

Journal of Chemical Theory and Computation

Year:

2010

Language:

english

File:

PDF, 1.05 MB

english, 2010

130

Exact and Approximate Quantum Mechanical Reaction Probabilities and Rate Constants for the Collinear H + H2 Reaction

Truhlar, Donald G.

Journal:

The Journal of Chemical Physics

Year:

1972

Language:

english

File:

PDF, 1.76 MB

english, 1972

131

Determining suspended sediment loads from turbidity records / La détermination des charges en suspension des rapports sur la turbidité

Journal:

Hydrological Sciences Bulletin

Year:

1978

Language:

english

File:

PDF, 830 KB

english, 1978

132

Multi-path variational transition state theory for chiral molecules: the site-dependent kinetics for abstraction of hydrogen from 2-butanol by hydroperoxyl radical, analysis of hydrogen bonding in the transition state, and dramatic temperature dependence of the activation energy

Bao, Junwei Lucas, Meana-Pañeda, Rubén, Truhlar, Donald G.

Journal:

Chemical Science

Year:

2015

Language:

english

File:

PDF, 15.28 MB

english, 2015

133

Generalized transition state theory and least-action tunneling calculations for the reaction rates of atomic hydrogen(deuterium) + molecular hydrogen(n = 1) .fwdarw. molecular hydrogen(hydrogen deuteride) + atomic hydrogen

Garrett, Bruce C., Truhlar, Donald G.

Journal:

Journal of Physical Chemistry

Year:

1985

Language:

english

File:

PDF, 684 KB

english, 1985

134

Revised M11 Exchange–Correlation Functional for Electronic Excitation Energies and Ground–State Properties

Verma, Pragya, Wang, Ying, Ghosh, Soumen, He, Xiao, Truhlar, Donald G.

Journal:

Journal of Physical Chemistry A

Year:

2019

Language:

english

File:

PDF, 1.98 MB

english, 2019

135

Broad implementation of therapeutic hypothermia after cardiac arrest—Mission possible

Roman Skulec, Anatolij Truhlar, Jiri Knor, Jana Seblova, Vladimir Cerny

Journal:

Year:

2010

Language:

english

File:

PDF, 148 KB

english, 2010

136

Kaplan, I. G.: Intermolecular Interactions: Physical Picture, Computational Methods, and Model Potentials

Donald G. Truhlar

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2008

Language:

english

File:

PDF, 43 KB

english, 2008

137

[ACS Symposium Series] Transition State Modeling for Catalysis Volume 721 || Theoretical Studies of Inorganic and Organometallic Reaction Mechanisms 13: Methane, Ethylene, and Acetylene Activation at a Cationic Iridium Center

Truhlar, Donald G., Morokuma, Keiji

Year:

1999

Language:

english

File:

PDF, 1.76 MB

english, 1999

138

SM6: A Density Functional Theory Continuum Solvation Model for Calculating Aqueous Solvation Free Energies of Neutrals, Ions, and Solute−Water Clusters

Kelly, Casey P., Cramer, Christopher J., Truhlar, Donald G.

Journal:

Journal of Chemical Theory and Computation

Year:

2005

Language:

english

File:

PDF, 153 KB

english, 2005

139

Accuracy of tunneling corrections to transition state theory for thermal rate constants of atom transfer reactions

Garrett, Bruce C., Truhlar, Donald G.

Journal:

Journal of Physical Chemistry

Year:

1979

Language:

english

File:

PDF, 610 KB

english, 1979

140

De neglecto integrae naturae cum gratia vinculo in theologia spirituali

Carolus V. Truhlar

Journal:

Year:

1960

File:

PDF, 1.11 MB

1960

141

De notione completa perfectionis christianae

Journal:

Year:

1953

File:

PDF, 778 KB

1953

142

Factors controlling relative stability of anomers and hydroxymethyl conformers of glucopyranose

Barrows, Susan E., Storer, Joey W., Cramer, Christopher J., French, Alfred D., Truhlar, Donald G.

Journal:

Journal of Computational Chemistry

Year:

1998

Language:

english

File:

PDF, 308 KB

english, 1998

143

Chipot, C., Pohorille, A., Eds. Free Energy Calculations: Theory and Applications in Chemistry and Biology

Donald G. Truhlar

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2008

Language:

english

File:

PDF, 49 KB

english, 2008

144

Electronic Absorption Spectra and Solvatochromic Shifts by the Vertical Excitation Model: Solvated Clusters and Molecular Dynamics Sampling

Marenich, Aleksandr V., Cramer, Christopher J., Truhlar, Donald G.

Journal:

Journal of Physical Chemistry B

Year:

2015

Language:

english

File:

PDF, 1.15 MB

english, 2015

145

Spiritualitas 1951 - 52 - Pars systematica

Journal:

Year:

1953

File:

PDF, 2.19 MB

1953

146

Reaction of SO 2 with OH in the atmosphere

Long, Bo, Bao, Junwei Lucas, Truhlar, Donald G.

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 2.21 MB

english, 2017

147

Bulk Properties of Transition Metals: A Challenge for the Design of Universal Density Functionals

Janthon, Patanachai, Luo, Sijie (Andy), Kozlov, Sergey M., Viñes, Francesc, Limtrakul, Jumras, Truhlar, Donald G., Illas, Francesc

Journal:

Journal of Chemical Theory and Computation

Year:

2014

Language:

english

File:

PDF, 635 KB

english, 2014

148

Test of the accuracy of small-curvature and minimum-energy reference paths for parametrizing the search for least-action tunneling paths: (H,D)+H’Br→(H,D)Br+H’

Lynch, Gillian C., Truhlar, Donald G., Garrett, Bruce C.

Journal:

The Journal of Chemical Physics

Year:

1989

Language:

english

File:

PDF, 790 KB

english, 1989

149

Universal solvation model based on conductor-like screening model

Dolney, Derek M., Hawkins, Gregory D., Winget, Paul, Liotard, Daniel A., Cramer, Christopher J., Truhlar, Donald G.

Journal:

Journal of Computational Chemistry

Year:

2000

Language:

english

File:

PDF, 329 KB

english, 2000

150

Improved Density Functionals for Water.

Erin E. Dahlke, Donald G. Truhlar

Journal:

Year:

2005

File:

PDF, 9 KB

2005

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