Donald G Truhlar: search on Z-Library

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1

Nanothermodynamics of metal nanoparticles

Li, Zhen Hua, Truhlar, Donald G.

Journal:

Chemical Science

Year:

2014

Language:

english

File:

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

Year:

1996

Language:

english

File:

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

Year:

2009

Language:

english

File:

PDF, 1.67 MB

english, 2009

4

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

Year:

2010

Language:

english

File:

PDF, 169 KB

english, 2010

5

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

Year:

2005

Language:

english

File:

PDF, 150 KB

english, 2005

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

Year:

2018

Language:

english

File:

PDF, 1.37 MB

english, 2018

7

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

Year:

2013

Language:

english

File:

PDF, 1.23 MB

english, 2013

8

Compressed-State Multistate Pair-Density Functional Theory

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

Journal:

Journal of Chemical Theory and Computation

Year:

2020

File:

PDF, 1.42 MB

2020

9

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

Donald G Truhlar

Journal:

Journal of Computational Physics

Year:

1972

Language:

english

File:

PDF, 471 KB

english, 1972

10

Basis-set extrapolation

Donald G. Truhlar

Journal:

Chemical Physics Letters

Year:

1998

Language:

english

File:

PDF, 60 KB

english, 1998

11

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)

Year:

2008

Language:

english

File:

PDF, 466 KB

english, 2008

12

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

Year:

2018

Language:

english

File:

PDF, 1.37 MB

english, 2018

13

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

Year:

2014

Language:

english

File:

PDF, 1.32 MB

english, 2014

14

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

Year:

2012

Language:

english

File:

PDF, 472 KB

english, 2012

15

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

Year:

2015

Language:

english

File:

PDF, 743 KB

english, 2015

16

Modeling the Kinetics of Bimolecular Reactions

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

Journal:

Chemical Reviews

Year:

2006

Language:

english

File:

PDF, 849 KB

english, 2006

17

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

Cramer, Christopher J., Truhlar, Donald G.

Journal:

Chemical Reviews

Year:

1999

Language:

english

File:

PDF, 298 KB

english, 1999

18

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

19

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

Donald G. Truhlar

Journal:

International Journal of Quantum Chemistry

Year:

1973

Language:

english

File:

PDF, 343 KB

english, 1973

20

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

21

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

22

Extended separated-pair approximation for transition metal potential energy curves

Li, Shuhang J., Gagliardi, Laura, Truhlar, Donald G.

Journal:

The Journal of Chemical Physics

Year:

2020

Language:

english

File:

PDF, 3.52 MB

english, 2020

23

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

David W. Schwenke, Donald G. Truhlar

Journal:

Computer Physics Communications

Year:

1984

Language:

english

File:

PDF, 767 KB

english, 1984

24

New Perspectives in Theoretical Chemistry

Christopher J. Cramer, Donald G. Truhlar

Journal:

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

Year:

2006

Language:

english

File:

PDF, 61 KB

english, 2006

25

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

26

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

27

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

28

Theoretical Chemistry Accounts || Perspective on “Density-functional theory for fractional particle number: derivative discontinuities of the energy”

Cramer, Christopher J., Truhlar, Donald G.

Year:

2001

Language:

english

File:

PDF, 536 KB

english, 2001

29

Analytic Gradients for Complete Active Space Pair-Density Functional Theory

Sand, Andrew M., Hoyer, Chad E., Sharkas, Kamal, Kidder, Katherine Marie, Lindh, Roland, Truhlar, Donald G., Gagliardi, Laura

Journal:

Journal of Chemical Theory and Computation

Year:

2017

Language:

english

File:

PDF, 2.32 MB

english, 2017

30

Salt-Rich Solid Electrolyte Interphase for Safer High-Energy-Density Li Metal Batteries with Limited Li Excess

Yuan, Shouyi, Bao, Junwei Lucas, Wang, Nan, Zhang, Xiang, Wang, Yonggang, Truhlar, Donald G., Xia, Yongyao

Journal:

Chemical Communications

Year:

2020

File:

PDF, 1.71 MB

2020

31

Strong correlation in density functional theory: general discussion

Fromager, Emmanuel, Gidopoulos, Nikitas, Gori-Giorgi, Paola, Helgaker, Trygve, Loos, Pierre-FranÃ§ois, Malcomson, Thomas, Pernal, Katarzyna, Savin, Andreas, Truhlar, Donald G., Wibowo, Meilani, Yang,

Journal:

Faraday Discussions

Year:

2020

File:

PDF, 416 KB

2020

32

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

Year:

2003

Language:

english

File:

PDF, 171 KB

english, 2003

33

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)

Year:

2005

Language:

english

File:

PDF, 358 KB

english, 2005

34

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

35

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

36

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

37

Physical Molecular Mechanics Method for Damped Dispersion

Verma, Pragya, Wang, Bo, Fernandez, Laura E., Truhlar, Donald G.

Journal:

Journal of Physical Chemistry A

Year:

2017

Language:

english

File:

PDF, 1.16 MB

english, 2017

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

Year:

2011

Language:

english

File:

PDF, 770 KB

english, 2011

39

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

40

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

41

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

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

Journal:

Year:

2014

File:

PDF, 18 KB

2014

42

Status and Challenges of Density Functional Theory

Verma, Pragya, Truhlar, Donald G.

Journal:

Trends in Chemistry

Year:

2020

File:

PDF, 2.00 MB

2020

43

Performance of the M11 and M11-L density functionals for calculations of electronic excitation energies by adiabatic time-dependent density functional theory

Peverati, Roberto, Truhlar, Donald G.

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 1.79 MB

english, 2012

44

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

45

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

46

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

47

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

48

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

49

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

50

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

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