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51

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

52

Single-Ion Solvation Free Energies and the Normal Hydrogen Electrode Potential in Methanol, Acetonitrile, and Dimethyl Sulfoxide

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

Journal:

Journal of Physical Chemistry B

Year:

2007

Language:

english

File:

PDF, 390 KB

english, 2007

53

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

54

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

55

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

56

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

57

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

58

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

59

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

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

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

62

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

63

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

64

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

65

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

66

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

67

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

68

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

69

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

70

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

71

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

72

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

73

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

74

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

75

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

76

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

77

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

78

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

79

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

80

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

81

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

82

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

83

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

84

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

85

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

86

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

87

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

88

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

89

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

90

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

91

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

92

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

93

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

94

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

95

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

96

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

97

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

98

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

99

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

100

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