Donald G. Truhlar : rechercher sur Z-Library

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1

Nanothermodynamics of metal nanoparticles

Li, Zhen Hua, Truhlar, Donald G.

Journal:

Chemical Science

Année:

2014

Langue:

english

Fichier:

PDF, 2.12 MB

english, 2014

2

Current Status of Transition-State Theory

Truhlar, Donald G., Garrett, Bruce C., Klippenstein, Stephen J.

Journal:

Journal of Physical Chemistry

Année:

1996

Langue:

english

Fichier:

PDF, 905 KB

english, 1996

3

Density functional theory for transition metals and transition metal chemistry

Cramer, Christopher J., Truhlar, Donald G.

Journal:

Physical Chemistry Chemical Physics

Année:

2009

Langue:

english

Fichier:

PDF, 1.67 MB

english, 2009

4

Benchmark Databases for Nonbonded Interactions and Their Use To Test Density Functional Theory

Zhao, Yan, Truhlar, Donald G.

Journal:

Journal of Chemical Theory and Computation

Année:

2005

Langue:

english

Fichier:

PDF, 150 KB

english, 2005

5

Computational Thermochemistry: Scale Factor Databases and Scale Factors for Vibrational Frequencies Obtained from Electronic Model Chemistries

Alecu, I. M., Zheng, Jingjing, Zhao, Yan, Truhlar, Donald G.

Journal:

Journal of Chemical Theory and Computation

Année:

2010

Langue:

english

Fichier:

PDF, 169 KB

english, 2010

6

On Upper Limits of Oxidation-States in Chemistry

HU, Shu-Xian, LI, Wan-Lu, LU, Jun-Bo, BAO, Junwei Lucas, YU, Haoyu S., TRUHLAR, Donald G., GIBSON, John K., MARÇALO, Joaquim, ZHOU, Mingfei, RIEDEL, Sebastian, Schwarz, W. H. Eugen, LI, Jun

Journal:

Angewandte Chemie International Edition

Année:

2018

Langue:

english

Fichier:

PDF, 1.37 MB

english, 2018

7

Finite difference boundary value method for solving one-dimensional eigenvalue equations

Donald G Truhlar

Journal:

Journal of Computational Physics

Année:

1972

Langue:

english

Fichier:

PDF, 471 KB

english, 1972

8

Basis-set extrapolation

Donald G. Truhlar

Journal:

Chemical Physics Letters

Année:

1998

Langue:

english

Fichier:

PDF, 60 KB

english, 1998

9

Density-functional theory and hybrid density-functional theory continuum solvation models for aqueous and organic solvents: universal SM5.43 and SM5.43R solvation models for any fraction of Hartree-Fock exchange

Jason D. Thompson, Christopher J. Cramer, Donald G. Truhlar

Journal:

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

Année:

2005

Langue:

english

Fichier:

PDF, 358 KB

english, 2005

10

The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals

Yan Zhao, Donald G. Truhlar

Journal:

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

Année:

2008

Langue:

english

Fichier:

PDF, 466 KB

english, 2008

11

Modeling the Kinetics of Bimolecular Reactions

Fernández-Ramos, Antonio, Miller, James A., Klippenstein, Stephen J., Truhlar, Donald G.

Journal:

Chemical Reviews

Année:

2006

Langue:

english

Fichier:

PDF, 849 KB

english, 2006

12

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

Cramer, Christopher J., Truhlar, Donald G.

Journal:

Chemical Reviews

Année:

1999

Langue:

english

Fichier:

PDF, 298 KB

english, 1999

13

Quantum Mechanical Continuum Solvation Models for Ionic Liquids

Bernales, Varinia S., Marenich, Aleksandr V., Contreras, Renato, Cramer, Christopher J., Truhlar, Donald G.

Journal:

Journal of Physical Chemistry B

Année:

2012

Langue:

english

Fichier:

PDF, 472 KB

english, 2012

14

Calculation of the Gibbs free energy of solvation and dissociation of HCl in water via Monte Carlo simulations and continuum solvation models

McGrath, Matthew J., Kuo, I-F. Will, Ngouana W., Brice F., Ghogomu, Julius N., Mundy, Christopher J., Marenich, Aleksandr V., Cramer, Christopher J., Truhlar, Donald G., Siepmann, J. Ilja

Journal:

Physical Chemistry Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 1.23 MB

english, 2013

15

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

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

Journal:

Journal of the American Chemical Society

Année:

2014

Langue:

english

Fichier:

PDF, 1.32 MB

english, 2014

16

Zero-point energy, tunnelling, and vibrational adiabaticity in the Mu + H 2 reaction

Mielke, Steven L., Garrett, Bruce C., Fleming, Donald G., Truhlar, Donald G.

Journal:

Molecular Physics

Année:

2015

Langue:

english

Fichier:

PDF, 743 KB

english, 2015

17

On Upper Limits of Oxidation-States in Chemistry

HU, Shu-Xian, LI, Wan-Lu, LU, Jun-Bo, BAO, Junwei Lucas, YU, Haoyu S., TRUHLAR, Donald G., GIBSON, John K., MARÇALO, Joaquim, ZHOU, Mingfei, RIEDEL, Sebastian, Schwarz, W. H. Eugen, LI, Jun

Journal:

Angewandte Chemie

Année:

2018

Langue:

english

Fichier:

PDF, 1.37 MB

english, 2018

18

Compressed-State Multistate Pair-Density Functional Theory

Bao, Jie J., Zhou, Chen, Truhlar, Donald G.

Journal:

Journal of Chemical Theory and Computation

Année:

2020

Fichier:

PDF, 1.42 MB

2020

19

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

Année:

1998

Langue:

english

Fichier:

PDF, 308 KB

english, 1998

20

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

Jingzhi Pu, Jiali Gao, Donald G. Truhlar

Journal:

Année:

2005

Langue:

english

Fichier:

PDF, 198 KB

english, 2005

21

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

Année:

1980

Langue:

english

Fichier:

PDF, 493 KB

english, 1980

22

An optimized quadrature scheme for matrix elements over the eigenfunctions of general anharmonic potentials

David W. Schwenke, Donald G. Truhlar

Journal:

Computer Physics Communications

Année:

1984

Langue:

english

Fichier:

PDF, 767 KB

english, 1984

23

A ‘path-by-path’ monotone extrapolation sequence for Feynman path integral calculations of quantum mechanical free energies

Steven L. Mielke, Donald G. Truhlar

Journal:

Chemical Physics Letters

Année:

2003

Langue:

english

Fichier:

PDF, 171 KB

english, 2003

24

Ab initio Hartree-Fock calculations of electronic wave functions for the c3πu state of H2

Donald G. Truhlar

Journal:

International Journal of Quantum Chemistry

Année:

1973

Langue:

english

Fichier:

PDF, 343 KB

english, 1973

25

New Perspectives in Theoretical Chemistry

Christopher J. Cramer, Donald G. Truhlar

Journal:

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

Année:

2006

Langue:

english

Fichier:

PDF, 61 KB

english, 2006

26

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)

Année:

2008

Langue:

english

Fichier:

PDF, 49 KB

english, 2008

27

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)

Année:

2008

Langue:

english

Fichier:

PDF, 43 KB

english, 2008

28

Minimally augmented Karlsruhe basis sets

Jingjing Zheng, Xuefei Xu, Donald G. Truhlar

Journal:

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

Année:

2011

Langue:

english

Fichier:

PDF, 219 KB

english, 2011

29

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)

Année:

1997

Langue:

english

Fichier:

PDF, 406 KB

english, 1997

30

Chemical reaction thresholds are resonances

Ronald S. Friedman, Donald G. Truhlar

Journal:

Chemical Physics Letters

Année:

1991

Langue:

english

Fichier:

PDF, 637 KB

english, 1991

31

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

Année:

2009

Langue:

english

Fichier:

PDF, 175 KB

english, 2009

32

Density Functional Theory for Reaction Energies: Test of Meta and Hybrid Meta Functionals, Range-Separated Functionals, and Other High-Performance Functionals

Zhao, Yan, Truhlar, Donald G.

Journal:

Journal of Chemical Theory and Computation

Année:

2011

Langue:

english

Fichier:

PDF, 770 KB

english, 2011

33

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

Année:

1979

Langue:

english

Fichier:

PDF, 1.30 MB

english, 1979

34

[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

Année:

1999

Langue:

english

Fichier:

PDF, 1.76 MB

english, 1999

35

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

Année:

2005

Langue:

english

Fichier:

PDF, 51 KB

english, 2005

36

QUANTUM MECHANICAL METHODS FOR ENZYME KINETICS

Gao, Jiali, Truhlar, Donald G.

Journal:

Annual Review of Physical Chemistry

Année:

2002

Langue:

english

Fichier:

PDF, 409 KB

english, 2002

37

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

Année:

2006

Langue:

english

Fichier:

PDF, 117 KB

english, 2006

38

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

Année:

2013

Langue:

english

Fichier:

PDF, 2.93 MB

english, 2013

39

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

Année:

2010

Langue:

english

Fichier:

PDF, 1.05 MB

english, 2010

40

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

Année:

2005

Langue:

english

Fichier:

PDF, 153 KB

english, 2005

41

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

Année:

2012

Langue:

english

Fichier:

PDF, 2.61 MB

english, 2012

42

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

Année:

1996

Langue:

english

Fichier:

PDF, 626 KB

english, 1996

43

Introductory lecture: Nonadiabatic effects in chemical dynamics

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

Journal:

Faraday Discussions

Année:

2004

Langue:

english

Fichier:

PDF, 242 KB

english, 2004

44

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

Année:

2012

Langue:

english

Fichier:

PDF, 459 KB

english, 2012

45

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

Année:

2007

Langue:

english

Fichier:

PDF, 390 KB

english, 2007

46

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

Année:

2008

Langue:

english

Fichier:

PDF, 172 KB

english, 2008

47

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

Année:

1972

Langue:

english

Fichier:

PDF, 1.76 MB

english, 1972

48

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

Année:

2009

Langue:

english

Fichier:

PDF, 180 KB

english, 2009

49

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

Année:

2009

Langue:

english

Fichier:

PDF, 971 KB

english, 2009

50

A Universal Approach to Solvation Modeling

Cramer, Christopher J., Truhlar, Donald G.

Journal:

Accounts of Chemical Research

Année:

2008

Langue:

english

Fichier:

PDF, 256 KB

english, 2008