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51

QUANTUM MECHANICAL METHODS FOR ENZYME KINETICS

Gao, Jiali, Truhlar, Donald G.

Journal:

Annual Review of Physical Chemistry

Year:

2002

Language:

english

File:

PDF, 409 KB

english, 2002

52

Screened-exchange density functionals with broad accuracy for chemistry and solid-state physics

Peverati, Roberto, Truhlar, Donald G.

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 331 KB

english, 2012

53

Interpolated variational transition state theory and tunneling calculations of the rate constant of the reaction OH+CH4 at 223–2400 K

Melissas, Vasilios S., Truhlar, Donald G.

Journal:

The Journal of Chemical Physics

Year:

1993

Language:

english

File:

PDF, 1.46 MB

english, 1993

54

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

55

Potential energy surfaces for polyatomic reaction dynamics

Truhlar, Donald G., Steckler, Rozeanne., Gordon, Mark S.

Journal:

Chemical Reviews

Year:

1987

Language:

english

File:

PDF, 3.84 MB

english, 1987

56

Consistent analytic representation of the two lowest potential energy surfaces for Li3, Na3, and K3

Thompson, Todd C., Izmirlian, Grant, Lemon, Stephen J., Truhlar, Donald G., Mead, C. Alden

Journal:

The Journal of Chemical Physics

Year:

1985

Language:

english

File:

PDF, 806 KB

english, 1985

57

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

58

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

59

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

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

Journal:

Journal of Physical Chemistry B

Year:

2009

Language:

english

File:

PDF, 175 KB

english, 2009

60

Analysis of the Errors in the Electrostatically Embedded Many-Body Expansion of the Energy and the Correlation Energy for Zn and Cd Coordination Complexes with Five and Six Ligands and Use of the Analysis to Develop a Generally Successful Fragmentation Strategy

Kurbanov, Elbek K., Leverentz, Hannah R., Truhlar, Donald G., Amin, Elizabeth A.

Journal:

Journal of Chemical Theory and Computation

Year:

2013

Language:

english

File:

PDF, 2.09 MB

english, 2013

61

Factors Controlling Regioselectivity in the Reduction of Polynitroaromatics in Aqueous Solution

Barrows, Susan E., Cramer, Christopher J., Truhlar, Donald G., Elovitz, Michael S., Weber, Eric J.

Journal:

Environmental Science & Technology

Year:

1996

Language:

english

File:

PDF, 640 KB

english, 1996

62

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

63

Generalized Hybrid-Orbital Method for Combining Density Functional Theory with Molecular Mechanicals

Jingzhi Pu, Jiali Gao, Donald G. Truhlar

Journal:

Year:

2005

Language:

english

File:

PDF, 198 KB

english, 2005

64

Critical Properties of Aluminum

Bhatt, Divesh, Jasper, Ahren W., Schultz, Nathan E., Siepmann, J. Ilja, Truhlar, Donald G.

Journal:

Journal of the American Chemical Society

Year:

2006

Language:

english

File:

PDF, 278 KB

english, 2006

65

Quantum Mechanical Dynamics of Hydride Transfer in Polycyclic Hydroxy Ketones in the Condensed Phase

Nicoll, R. Mark, Hillier, Ian H., Truhlar, Donald G.

Journal:

Journal of the American Chemical Society

Year:

2001

Language:

english

File:

PDF, 54 KB

english, 2001

66

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

67

Direct Dynamics Implementation of the Least-Action Tunneling Transmission Coefficient. Application to the CH 4 /CD 3 H/CD 4 + CF 3 Abstraction Reactions

Meana-Pañeda, Rubén, Truhlar, Donald G., Fernández-Ramos, Antonio

Journal:

Journal of Chemical Theory and Computation

Year:

2010

Language:

english

File:

PDF, 196 KB

english, 2010

68

Comment on “Optical conversion of conical intersection to avoided crossing” by Y. Arasaki and K. Takatsuka, Phys. Chem. Chem. Phys., 2010, 12, 1239

Truhlar, Donald G., Mead, C. Alden

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 193 KB

english, 2011

69

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

70

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

71

Das mystiche Leben der Mutter Gottes

Journal:

Year:

1950

File:

PDF, 2.08 MB

1950

72

Predicting pressure-dependent unimolecular rate constants using variational transition state theory with multidimensional tunneling combined with system-specific quantum RRK theory: A definitive test for fluoroform dissociation

Bao, Junwei Lucas, Zhang, Xin, Truhlar, D G

Journal:

Physical Chemistry Chemical Physics

Year:

2016

Language:

english

File:

PDF, 6.28 MB

english, 2016

73

Oxidation State 10 Exists

Yu, Haoyu S., Truhlar, Donald G.

Journal:

Angewandte Chemie

Year:

2016

Language:

english

File:

PDF, 1.52 MB

english, 2016

74

On the determination of Born–Oppenheimer nuclear motion wave functions including complications due to conical intersections and identical nuclei

Mead, C. Alden, Truhlar, Donald G.

Journal:

The Journal of Chemical Physics

Year:

1979

Language:

english

File:

PDF, 1.30 MB

english, 1979

75

Resolution of a Challenge for Solvation Modeling: Calculation of Dicarboxylic Acid Dissociation Constants Using Mixed Discrete–Continuum Solvation Models

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

Journal:

The Journal of Physical Chemistry Letters

Year:

2012

Language:

english

File:

PDF, 459 KB

english, 2012

76

Coherent switching with decay of mixing: An improved treatment of electronic coherence for non-Born–Oppenheimer trajectories

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

Journal:

The Journal of Chemical Physics

Year:

2004

Language:

english

File:

PDF, 377 KB

english, 2004

77

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

78

General potential-energy function for H/Ni and dynamics calculations of surface diffusion, bulk diffusion, subsurface-to-surface transport, and absorption

Wonchoba, Steven E., Truhlar, Donald G.

Journal:

Physical Review B

Year:

1996

Language:

english

File:

PDF, 626 KB

english, 1996

79

A Universal Approach to Solvation Modeling

Cramer, Christopher J., Truhlar, Donald G.

Journal:

Accounts of Chemical Research

Year:

2008

Language:

english

File:

PDF, 256 KB

english, 2008

80

Anchor Points Reactive Potential for Bond-Breaking Reactions

Yang, Ke R., Xu, Xuefei, Truhlar, Donald G.

Journal:

Journal of Chemical Theory and Computation

Year:

2014

Language:

english

File:

PDF, 3.37 MB

english, 2014

81

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

82

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

83

Benchmark Database of Barrier Heights for Heavy Atom Transfer, Nucleophilic Substitution, Association, and Unimolecular Reactions and Its Use to Test Theoretical Methods

Zhao, Yan, González-García, Núria, Truhlar, Donald G.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 51 KB

english, 2005

84

Verdict: Time-Dependent Density Functional Theory “Not Guilty” of Large Errors for Cyanines

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

Journal:

Journal of Chemical Theory and Computation

Year:

2012

Language:

english

File:

PDF, 2.61 MB

english, 2012

85

Molecular Modeling of Environmentally Important Processes: Reduction Potentials

Truhlar, Donald G., Cramer, Christopher J., Lewis, Anne, Bumpus, John A.

Journal:

Journal of Chemical Education

Year:

2004

Language:

english

File:

PDF, 205 KB

english, 2004

86

A natural decay of mixing algorithm for non-Born–Oppenheimer trajectories

Hack, Michael D., Truhlar, Donald G.

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 342 KB

english, 2001

87

Die mystische Vereinigung der Substanz der Seele

K. Truhlar and K. Truhlal

Journal:

Year:

1949

File:

PDF, 969 KB

1949

88

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

89

Out-of-hospital cardiac arrest from air embolism during sexual intercourse: Case report and review of the literature

Anatolij Truhlar, Vladimir Cerny, Pavel Dostal, Miroslav Solar, Renata Parizkova, Iva Hruba, Ladislav Zabka

Journal:

Year:

2007

Language:

english

File:

PDF, 804 KB

english, 2007

90

Variational transition state theory without the minimum-energy path

Jordi Villa, Donald G. Truhlar

Journal:

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

Year:

1997

Language:

english

File:

PDF, 406 KB

english, 1997

91

Theoretical Chemistry Accounts || Perspective on “Ab initio calculation of force constants and equilibrium geometries in polyatomic molecules. I. Theory”

Cramer, Christopher J., Truhlar, Donald G.

Year:

2001

Language:

english

File:

PDF, 537 KB

english, 2001

92

Accurate vibrational-rotational partition functions and standard-state free energy values for H[sub 2]O[sub 2] from Monte Carlo path-integral calculations

Lynch, Vanessa Audette, Mielke, Steven L., Truhlar, Donald G.

Journal:

The Journal of Chemical Physics

Year:

2004

Language:

english

File:

PDF, 404 KB

english, 2004

93

Coupled quasidiabatic potential energy surfaces for LiFH

Jasper, Ahren W., Hack, Michael D., Truhlar, Donald G., Piecuch, Piotr

Journal:

The Journal of Chemical Physics

Year:

2002

Language:

english

File:

PDF, 434 KB

english, 2002

94

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

95

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

96

Minimally augmented Karlsruhe basis sets

Jingjing Zheng, Xuefei Xu, Donald G. Truhlar

Journal:

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

Year:

2011

Language:

english

File:

PDF, 219 KB

english, 2011

97

Density Functional Theory in Transition-Metal Chemistry: Relative Energies of Low-Lying States of Iron Compounds and the Effect of Spatial Symmetry Breaking

Sorkin, Anastassia, Iron, Mark A., Truhlar, Donald G.

Journal:

Journal of Chemical Theory and Computation

Year:

2008

Language:

english

File:

PDF, 172 KB

english, 2008

98

Multi-structural thermodynamics of C–H bond dissociation in hexane and isohexane yielding seven isomeric hexyl radicals

Zheng, Jingjing, Yu, Tao, Truhlar, Donald G.

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.56 MB

english, 2011

99

Legendre moment method for calculating differential scattering cross sections from classical trajectories with Monte Carlo initial conditions

Truhlar, Donald G., Blais, Normand C.

Journal:

The Journal of Chemical Physics

Year:

1977

Language:

english

File:

PDF, 707 KB

english, 1977

100

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

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