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Donald Truhlar
Donald Truhlar
Verified email at umn.edu - Homepage
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Year
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, 215-241, 2008
283782008
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
149742009
Density functionals with broad applicability in chemistry
Y Zhao, DG Truhlar
Accounts of chemical research 41 (2), 157-167, 2008
72512008
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), 2006
53782006
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
39292006
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
30732015
Implicit solvation models: equilibria, structure, spectra, and dynamics
CJ Cramer, DG Truhlar
Chemical Reviews 99, 2161-2200, 1999
28611999
Current status of transition-state theory
DG Truhlar, BC Garrett, SJ Klippenstein
The Journal of physical chemistry 100 (31), 12771-12800, 1996
23091996
Variational transition-state theory
DG Truhlar, BC Garrett
Accounts of Chemical Research 13 (12), 440-448, 1980
1943*1980
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
18832013
Density functional theory for transition metals and transition metal chemistry
CJ Cramer, DG Truhlar
Physical Chemistry Chemical Physics 11 (46), 10757-10816, 2009
18592009
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
17522004
Adiabatic connection for kinetics
BJ Lynch, PL Fast, M Harris, DG Truhlar
The Journal of Physical Chemistry A 104 (21), 4811-4815, 2000
16942000
Consistent van der Waals radii for the whole main group
M Mantina, AC Chamberlin, R Valero, CJ Cramer, DG Truhlar
The Journal of Physical Chemistry A 113 (19), 5806-5812, 2009
16902009
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
16482005
Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table
F Aquilante, J Autschbach, RK Carlson, LF Chibotaru, MG Delcey, ...
Journal of computational chemistry 37 (5), 506-541, 2016
14662016
Computational thermochemistry: scale factor databases and scale factors for vibrational frequencies obtained from electronic model chemistries
IM Alecu, J Zheng, Y Zhao, DG Truhlar
Journal of chemical theory and computation 6 (9), 2872-2887, 2010
14312010
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
14252006
QM/MM: what have we learned, where are we, and where do we go from here?
H Lin, DG Truhlar
Theoretical Chemistry Accounts 117, 185-199, 2007
13902007
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
13242004
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