Donald Truhlar

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Christopher J. CramerUL Research InstitutesVerified email at ul.org
Yan ZhaoSichuan UniversityVerified email at scu.edu.cn
Jiali GaoShenzhen Bay Laboratory and University of MinnesotaVerified email at jialigao.org
Jingjing ZhengSenior Scientist (Gaussian, Inc.)Verified email at gaussian.com
Jose C. CorchadoUniversidad de Extremadura, University of MinnesotaVerified email at unex.es
Gregory D HawkinsSAPVerified email at sap.com
Xuefei XuTsinghua UniversityVerified email at umn.edu
Benjamin J. LynchUniversity of MinnesotaVerified email at umn.edu
Yao-Yuan ChuangAssitant Professor of Applied Chemistry, National University of KaohsiungVerified email at nuk.edu.tw
Ahren JasperArgonne National LaboratoryVerified email at anl.gov
Junwei Lucas BaoAssistant Professor, Chemistry Department, Boston CollegeVerified email at bc.edu
Steven L. MielkeUniversity of Minnesota, Department of ChemistryVerified email at umn.edu
Donald KouriProfessor of Chemistry and Physics, University of HoustonVerified email at central.uh.edu
Pragya VermaUniversity of MinnesotaVerified email at umn.edu
Roberto PeveratiFlorida Institute of TechnologyVerified email at fit.edu
Zoltán VargaDepartment of Chemistry, University of MinnesotaVerified email at umn.edu
Jingzhi Pu 濮憬智Associate Professor of Chemistry and Chemical Biology, IU IndianapolisVerified email at iu.edu
Hannah LeverentzWinona State UniversityVerified email at winona.edu
Dave GiesenSchrodinger, Inc.Verified email at schrodinger.com
Jiabo LiChemXAI IncVerified email at nielsen.com

Donald Truhlar

University of Minnesota

Verified email at umn.edu - Homepage

Chemistry Physics Computation


Title Sort by citations Sort by year Sort by title	Cited by Cited by	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	29174	2008
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	16112	2009
Density functionals with broad applicability in chemistry Y Zhao, DG Truhlar Accounts of chemical research 41 (2), 157-167, 2008	7517	2008
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	5440	2006
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	4026	2006
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	3210	2015
Implicit solvation models: equilibria, structure, spectra, and dynamics CJ Cramer, DG Truhlar Chemical Reviews 99, 2161-2200, 1999	2880	1999
Current status of transition-state theory DG Truhlar, BC Garrett, SJ Klippenstein The Journal of physical chemistry 100 (31), 12771-12800, 1996	2400	1996
Variational transition-state theory DG Truhlar, BC Garrett Accounts of Chemical Research 13 (12), 440-448, 1980	1969*	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	1935	2013
Density functional theory for transition metals and transition metal chemistry CJ Cramer, DG Truhlar Physical Chemistry Chemical Physics 11 (46), 10757-10816, 2009	1900	2009
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	1817	2009
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	1778	2004
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	1725	2005
Adiabatic connection for kinetics BJ Lynch, PL Fast, M Harris, DG Truhlar The Journal of Physical Chemistry A 104 (21), 4811-4815, 2000	1719	2000
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	1598	2016
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	1530	2010
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	1468	2006
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	1452	2007
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	1349	2004

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