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51

An improved and broadly accurate local approximation to the exchange–correlation density functional: The MN12-L functional for electronic structure calculations in chemistry and physics

Peverati, Roberto, Truhlar, Donald G.

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 289 KB

english, 2012

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

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

54

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

55

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

56

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

57

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

58

Density Functional Calculations of E2 and S N 2 Reactions: Effects of the Choice of Density Functional, Basis Set, and Self-Consistent Iterations

Zhao, Yan, Truhlar, Donald G.

Journal:

Journal of Chemical Theory and Computation

Year:

2010

Language:

english

File:

PDF, 84 KB

english, 2010

59

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

60

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

61

Generalized transition state theory. Quantum effects for collinear reactions of hydrogen molecules and isotopically substituted hydrogen molecules

Garrett, Bruce C., Truhlar, Donald G.

Journal:

Journal of Physical Chemistry

Year:

1979

Language:

english

File:

PDF, 3.78 MB

english, 1979

62

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

63

Density Functional Theory of Open-Shell Systems. The 3d-Series Transition-Metal Atoms and Their Cations

Luo, Sijie, Averkiev, Boris, Yang, Ke R., Xu, Xuefei, Truhlar, Donald G.

Journal:

Journal of Chemical Theory and Computation

Year:

2014

Language:

english

File:

PDF, 556 KB

english, 2014

64

Scaling all correlation energy in perturbation theory calculations of bond energies and barrier heights

Gordon, Mark S., Truhlar, Donald G.

Journal:

Journal of the American Chemical Society

Year:

1986

Language:

english

File:

PDF, 1.06 MB

english, 1986

65

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

66

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

67

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

68

Potential energy surface fitting by a statistically localized, permutationally invariant, local interpolating moving least squares method for the many-body potential: Method and application to N4

Bender, Jason D., Doraiswamy, Sriram, Truhlar, Donald G., Candler, Graham V.

Journal:

The Journal of Chemical Physics

Year:

2014

Language:

english

File:

PDF, 1.43 MB

english, 2014

69

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

70

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

71

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

72

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

73

Testing Noncollinear Spin-Flip, Collinear Spin-Flip, and Conventional Time-Dependent Density Functional Theory for Predicting Electronic Excitation Energies of Closed-Shell Atoms

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

Journal:

Journal of Chemical Theory and Computation

Year:

2014

Language:

english

File:

PDF, 905 KB

english, 2014

74

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

75

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

76

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

77

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

78

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

79

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

80

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

81

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

82

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

83

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

84

A new Fourier path integral method, a more general scheme for extrapolation, and comparison of eight path integral methods for the quantum mechanical calculation of free energies

Mielke, Steven L., Truhlar, Donald G.

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 343 KB

english, 2001

85

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

86

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

87

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

88

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

89

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

90

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

91

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

92

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

93

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

94

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

95

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

96

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

97

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

98

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

99

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

100

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