A. 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

Dynamics of the Simplest Chlorine Atom Reaction: An Experimental and Theoretical Study

Alagia, M., Balucani, N., Cartechini, L., Casavecchia, P., van Kleef, E. H., Volpi, G. G., Aoiz, F. J., Banares, L., Schwenke, D. W., Allison, T. C., Mielke, S. L., Truhlar, D. G.

Journal:

Année:

1996

Langue:

english

Fichier:

PDF, 258 KB

english, 1996

7

Totalitas christianismi et debilitas christiani

Journal:

Année:

1956

Fichier:

PDF, 1.97 MB

1956

8

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

9

Greenhouse Gas Emissions from Septic Systems in New York State

Truhlar, Allison M., Rahm, Brian G., Brooks, Rachael A., Nadeau, Sarah A., Makarsky, Erin T., Walter, M. Todd

Journal:

Journal of Environment Quality

Année:

2016

Langue:

english

Fichier:

PDF, 1.32 MB

english, 2016

10

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

11

Basis-set extrapolation

Donald G. Truhlar

Journal:

Chemical Physics Letters

Année:

1998

Langue:

english

Fichier:

PDF, 60 KB

english, 1998

12

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

13

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

14

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

15

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

16

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

17

Exchange-correlation functional with broad accuracy for metallic and nonmetallic compounds, kinetics, and noncovalent interactions

Zhao, Yan, Schultz, Nathan E., Truhlar, D. G.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 340 KB

english, 2005

18

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

19

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

20

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

21

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

22

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

23

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

24

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

25

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

26

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

27

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

28

Broad implementation of therapeutic hypothermia after cardiac arrest—Mission possible

Roman Skulec, Anatolij Truhlar, Jiri Knor, Jana Seblova, Vladimir Cerny

Journal:

Année:

2010

Langue:

english

Fichier:

PDF, 148 KB

english, 2010

29

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

30

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

31

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

32

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

33

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

34

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

35

A new century of theoretical chemistry

C.J. Cramer, D.G. Truhlar

Journal:

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

Année:

2000

Langue:

english

Fichier:

PDF, 32 KB

english, 2000

36

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

37

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

38

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

39

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

40

[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

41

Quantum Catalysis [Conferences & Workshops]

Journal:

IEEE Computational Science and Engineering

Année:

1998

Langue:

english

Fichier:

PDF, 307 KB

english, 1998

42

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

43

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

44

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

45

Comprehensive Analysis of Protein Folding Activation Thermodynamics Reveals a Universal Behavior Violated by Kinetically Stable Proteases

Sheila S. Jaswal, Stephanie M.E. Truhlar, Ken A. Dill, David A. Agard

Journal:

Journal of Molecular Biology

Année:

2005

Langue:

english

Fichier:

PDF, 749 KB

english, 2005

46

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

47

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

48

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

49

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

50

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