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101

Theoretical Chemistry Accounts || Perspective on „Zur Quantentheorie der Molekeln“

Cramer, Christopher J., Truhlar, Donald G.

Year:

2001

Language:

english

File:

PDF, 789 KB

english, 2001

102

Potential energy surfaces for atom transfer reactions involving hydrogens and halogens

Truhlar, Donald G., Parr, Christopher A.

Journal:

Journal of Physical Chemistry

Year:

1971

Language:

english

File:

PDF, 2.21 MB

english, 1971

103

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

104

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

105

Stability of the Bone-Implant Complex. Results of Longitudinal Testing to 60 Months With the Periotest Device on Endosseous Dental Implants

Truhlar, Richard S., Morris, Harold F., Ochi, Shigeru

Journal:

Annals of Periodontology

Year:

2000

Language:

english

File:

PDF, 217 KB

english, 2000

106

Effect of rotational excitation on state-to-state differential cross sections: deuterium atom + hydrogen .fwdarw. hydrogen deuteride + hydrogen atom

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

Journal:

Journal of Physical Chemistry

Year:

1990

Language:

english

File:

PDF, 1.41 MB

english, 1990

107

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

108

Kinetics of the reaction of the heaviest hydrogen atom with H2, the 4Heμ + H2 → 4HeμH + H reaction: Experiments, accurate quantal calculations, and variational transition state theory, including kinetic isotope effects for a factor of 36.1 in isotopic mass

Fleming, Donald G., Arseneau, Donald J., Sukhorukov, Oleksandr, Brewer, Jess H., Mielke, Steven L., Truhlar, Donald G., Schatz, George C., Garrett, Bruce C., Peterson, Kirk A.

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.44 MB

english, 2011

109

Erratum: 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’ [J. Chem. Phys. 90, 3102 (1989)]

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

Journal:

The Journal of Chemical Physics

Year:

1989

Language:

english

File:

PDF, 366 KB

english, 1989

110

Das mystiche Leben der Mutter Gottes

Journal:

Year:

1950

File:

PDF, 2.08 MB

1950

111

De neglecto integrae naturae cum gratia vinculo in theologia spirituali

Carolus V. Truhlar

Journal:

Year:

1960

File:

PDF, 1.11 MB

1960

112

De notione completa perfectionis christianae

Journal:

Year:

1953

File:

PDF, 778 KB

1953

113

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

Karl Vl. Truhlar

Journal:

Year:

1962

File:

PDF, 909 KB

1962

114

Die mystische Vereinigung der Substanz der Seele

K. Truhlar and K. Truhlal

Journal:

Year:

1949

File:

PDF, 969 KB

1949

115

Spiritualitas 1951 - 52 - Pars systematica

Journal:

Year:

1953

File:

PDF, 2.19 MB

1953

116

L'union au Christ dans l'action selon Saint Ignaceby F. Charmot

Review by: C. V. Truhlar

Journal:

Year:

1961

File:

PDF, 294 KB

1961

117

Benchmark Calculations for Bond Dissociation Enthalpies of Unsaturated Methyl Esters and the Bond Dissociation Enthalpies of Methyl Linolenate

Li, Xiaoyu, Xu, Xuefei, You, Xiaoqing, Truhlar, Donald G.

Journal:

Journal of Physical Chemistry A

Year:

2016

Language:

english

File:

PDF, 979 KB

english, 2016

118

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

119

De viribus naturae humanae in vita spirituali

Journal:

Year:

1954

File:

PDF, 1.75 MB

1954

120

Transformatio mundi et fuga mundi

Carolus Truhlar

Journal:

Year:

1957

File:

PDF, 3.31 MB

1957

121

ChemInform Abstract: Chemical Kinetics and Mechanisms of Complex Systems: A Perspective on Recent Theoretical Advances

Klippenstein, Stephen J., Pande, Vijay S., Truhlar, Donald G.

Journal:

Year:

2014

File:

PDF, 18 KB

2014

122

Oxidation State 10 Exists

Yu, Haoyu S., Truhlar, Donald G.

Journal:

Angewandte Chemie

Year:

2016

Language:

english

File:

PDF, 1.52 MB

english, 2016

123

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

124

Predicting Bond Dissociation Energies of Transition-Metal Compounds by Multiconfiguration Pair-Density Functional Theory and Second-Order Perturbation Theory Based on Correlated Participating Orbitals and Separated Pairs

Bao, Junwei Lucas, Odoh, Samuel O., Gagliardi, Laura, Truhlar, Donald G.

Journal:

Journal of Chemical Theory and Computation

Year:

2017

Language:

english

File:

PDF, 748 KB

english, 2017

125

Global triplet potential energy surfaces for the N 2 ( X 1 Σ) + O( 3P ) → NO( X 2 Π) + N( 4S ) reaction

Lin, Wei, Varga, Zoltan, Song, Guoliang, Paukku, Yuliya, Truhlar, Donald G.

Journal:

The Journal of Chemical Physics

Year:

2016

Language:

english

File:

PDF, 7.33 MB

english, 2016

126

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

127

Physical Molecular Mechanics Method for Damped Dispersion

Verma, Pragya, Wang, Bo, Fernandez, Laura E., Truhlar, Donald G.

Journal:

Journal of Physical Chemistry A

Year:

2017

Language:

english

File:

PDF, 1.16 MB

english, 2017

128

Introduction to Molecular Dynamics and Chemical Kinetics

Billing, G. D., Mikkelsen, K. V., Truhlar, Donald G.

Journal:

Year:

1996

Language:

english

File:

PDF, 1.15 MB

english, 1996

129

A whole-path importance-sampling scheme for Feynman path integral calculations of absolute partition functions and free energies

Mielke, Steven L., Truhlar, Donald G.

Journal:

The Journal of Chemical Physics

Year:

2016

Language:

english

File:

PDF, 408 KB

english, 2016

130

Analytic Gradients for Complete Active Space Pair-Density Functional Theory

Sand, Andrew M., Hoyer, Chad E., Sharkas, Kamal, Kidder, Katherine Marie, Lindh, Roland, Truhlar, Donald G., Gagliardi, Laura

Journal:

Journal of Chemical Theory and Computation

Year:

2017

Language:

english

File:

PDF, 2.32 MB

english, 2017

131

Erratum: Systematic study of basis set superposition errors in the calculated interaction energy of two HF molecules [J. Chem. Phys. 8 2 , 2418 (1985); 8 4 , 4113(E) (1986)]

Schwenke, David W., Truhlar, Donald G.

Journal:

The Journal of Chemical Physics

Year:

1987

Language:

english

File:

PDF, 550 KB

english, 1987

132

Cerium Metal-Organic Framework for Photocatalysis

Wu, Xin-Ping, Gagliardi, Laura, Truhlar, Donald G.

Journal:

Journal of the American Chemical Society

Year:

2018

Language:

english

File:

PDF, 18.03 MB

english, 2018

133

Methane and nitrous oxide cycling microbial communities in soils above septic leach fields: Abundances with depth and correlations with net surface emissions

Fernández-Baca, Cristina P., Truhlar, Allison M., Omar, Amir-Eldin H., Rahm, Brian G., Walter, M. Todd, Richardson, Ruth E.

Journal:

Science of The Total Environment

Year:

2018

Language:

english

File:

PDF, 1.73 MB

english, 2018

134

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

135

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

136

Semiclassical and Quantum Mechanical Calculations of Isotopic Kinetic Branching Ratios for the Reactionof O(3P) with HD

Lynch, Gillian C., Halvick, Philippe, Truhlar, Donald G., Garrett, Bruce C., Schwenke, David W., Kouri, Donald J.

Journal:

Zeitschrift für Naturforschung A

Year:

1989

Language:

english

File:

PDF, 6.34 MB

english, 1989

137

Extended separated-pair approximation for transition metal potential energy curves

Li, Shuhang J., Gagliardi, Laura, Truhlar, Donald G.

Journal:

The Journal of Chemical Physics

Year:

2020

Language:

english

File:

PDF, 3.52 MB

english, 2020

138

Status and Challenges of Density Functional Theory

Verma, Pragya, Truhlar, Donald G.

Journal:

Trends in Chemistry

Year:

2020

File:

PDF, 2.00 MB

2020

139

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

140

Salt-Rich Solid Electrolyte Interphase for Safer High-Energy-Density Li Metal Batteries with Limited Li Excess

Yuan, Shouyi, Bao, Junwei Lucas, Wang, Nan, Zhang, Xiang, Wang, Yonggang, Truhlar, Donald G., Xia, Yongyao

Journal:

Chemical Communications

Year:

2020

File:

PDF, 1.71 MB

2020

141

Strong correlation in density functional theory: general discussion

Fromager, Emmanuel, Gidopoulos, Nikitas, Gori-Giorgi, Paola, Helgaker, Trygve, Loos, Pierre-FranÃ§ois, Malcomson, Thomas, Pernal, Katarzyna, Savin, Andreas, Truhlar, Donald G., Wibowo, Meilani, Yang,

Journal:

Faraday Discussions

Year:

2020

File:

PDF, 416 KB

2020

142

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

143

The interface of electronic structure and dynamics for reactions in solution

Yao-Yuan Chuang, Christopher J. Cramer, Donald G. Truhlar

Journal:

International Journal of Quantum Chemistry

Year:

1998

Language:

english

File:

PDF, 351 KB

english, 1998

144

Two-response-time model based on CM2/INDO/S2 electrostatic potentials for the dielectric polarization component of solvatochromic shifts on vertical excitation energies

Jiabo Li, Christopher J. Cramer, Donald G. Truhlar

Journal:

International Journal of Quantum Chemistry

Year:

2000

Language:

english

File:

PDF, 573 KB

english, 2000

145

Zur Kenntniss des Thio-p-toluidins

Journal:

European Journal of Inorganic Chemistry

Year:

1887

Language:

german

File:

PDF, 739 KB

german, 1887

146

ChemInform Abstract: A Universal Organic Solvation Model

D. J. GIESEN, M. Z. GU, C. J. CRAMER, D. G. TRUHLAR

Journal:

Year:

1997

File:

PDF, 24 KB

1997

147

ChemInform Abstract: Quantum Chemical Analysis of para-Substitution Effects on the Electronic Structure of Phenylnitrenium Ions (I) in the Gas Phase and Aqueous Solution

Michael B. Sullivan, Kenneth Brown, Christopher J. Cramer, Donald G. Truhlar

Journal:

Year:

1999

File:

PDF, 27 KB

1999

148

ChemInform Abstract: Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics

Christopher J. Cramer, Donald G. Truhlar

Journal:

Year:

1999

File:

PDF, 24 KB

1999

149

ChemInform Abstract: The Incorporation of Quantum Effects in Enzyme Kinetics Modeling

Donald G. Truhlar, Jiali Gao, Cristrobal Alhambra, Mireia Garcia-Viloca, Jose Corchado, Maria Luz Sanchez, Jordi Villa

Journal:

Year:

2002

File:

PDF, 24 KB

2002

150

A Class IV Charge Model for Boron Based on Hybrid Density Functional Theory.

Joseph M. Brom, Brian J. Schmitz, Jason D. Thompson, Christopher J. Cramer, Donald G. Truhlar

Journal:

Year:

2003

File:

PDF, 50 KB

2003