Donald Truhlar
Donald Truhlar
E-mail confirmado em umn.edu - Página inicial
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The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new …
Y Zhao, DG Truhlar
Theoretical Chemistry Accounts 120 (1-3), 215-241, 2008
179762008
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
AV Marenich, CJ Cramer, DG Truhlar
The Journal of Physical Chemistry B 113 (18), 6378-6396, 2009
75562009
Density functionals with broad applicability in chemistry
Y Zhao, DG Truhlar
Accounts of chemical research 41 (2), 157-167, 2008
55612008
A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions
Y Zhao, DG Truhlar
The Journal of chemical physics 125 (19), 194101, 2006
37702006
Design of density functionals by combining the method of constraint satisfaction with parametrization for thermochemistry, thermochemical kinetics, and noncovalent interactions
Y Zhao, NE Schultz, DG Truhlar
Journal of Chemical Theory and Computation 2 (2), 364-382, 2006
31202006
Implicit solvation models: equilibria, structure, spectra, and dynamics
CJ Cramer, DG Truhlar
Chemical Reviews 99 (8), 2161-2200, 1999
24571999
Current status of transition-state theory
DG Truhlar, BC Garrett, SJ Klippenstein
The Journal of physical chemistry 100 (31), 12771-12800, 1996
17651996
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Y Shao, Z Gan, E Epifanovsky, ATB Gilbert, M Wormit, J Kussmann, ...
Molecular Physics 113 (2), 184-215, 2015
16722015
Variational transition-state theory
DG Truhlar, BC Garrett
Accounts of Chemical Research 13 (12), 440-448, 1980
1654*1980
Hybrid meta density functional theory methods for thermochemistry, thermochemical kinetics, and noncovalent interactions: the MPW1B95 and MPWB1K models and comparative …
Y Zhao, DG Truhlar
The Journal of Physical Chemistry A 108 (33), 6908-6918, 2004
15552004
Adiabatic connection for kinetics
BJ Lynch, PL Fast, M Harris, DG Truhlar
The Journal of Physical Chemistry A 104 (21), 4811-4815, 2000
15282000
Ab initio molecular dynamics: basic theory and advanced methods
D Marx, J Hutter
Cambridge University Press, 2009
14842009
Density functional theory for transition metals and transition metal chemistry
CJ Cramer, DG Truhlar
Physical Chemistry Chemical Physics 11 (46), 10757-10816, 2009
13832009
Chemical applications of atomic and molecular electrostatic potentials: reactivity, structure, scattering, and energetics of organic, inorganic, and biological systems
P Politzer, DG Truhlar
Springer Science & Business Media, 2013
12602013
Design of density functionals that are broadly accurate for thermochemistry, thermochemical kinetics, and nonbonded interactions
Y Zhao, DG Truhlar
The Journal of Physical Chemistry A 109 (25), 5656-5667, 2005
11352005
How enzymes work: analysis by modern rate theory and computer simulations
M Garcia-Viloca, J Gao, M Karplus, DG Truhlar
Science 303 (5655), 186-195, 2004
11332004
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 …
Y Zhao, DG Truhlar
The Journal of Physical Chemistry A 110 (49), 13126-13130, 2006
10812006
QM/MM: what have we learned, where are we, and where do we go from here?
H Lin, DG Truhlar
Theoretical Chemistry Accounts 117 (2), 185, 2007
10652007
Exchange-correlation functional with broad accuracy for metallic and nonmetallic compounds, kinetics, and noncovalent interactions
Y Zhao, NE Schultz, DG Truhlar
The Journal of chemical physics 123 (16), 161103, 2005
10102005
Variational transition-state theory
DG Truhlar, BC Garrett
Accounts of Chemical Research 13 (12), 440-448, 1980
9741980
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