Donald Truhlar

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Christopher J. CramerUL Research InstitutesVerificeret mail på ul.org
Yan ZhaoSichuan UniversityVerificeret mail på scu.edu.cn
Jiali GaoShenzhen Bay Laboratory and University of MinnesotaVerificeret mail på jialigao.org
Jingjing ZhengSenior Scientist (Gaussian, Inc.)Verificeret mail på gaussian.com
Jose C. CorchadoUniversidad de Extremadura, University of MinnesotaVerificeret mail på unex.es
Gregory D HawkinsSAPVerificeret mail på sap.com
Xuefei XuTsinghua UniversityVerificeret mail på umn.edu
Benjamin J. LynchUniversity of MinnesotaVerificeret mail på umn.edu
Yao-Yuan ChuangAssitant Professor of Applied Chemistry, National University of KaohsiungVerificeret mail på nuk.edu.tw
Junwei Lucas BaoAssistant Professor, Chemistry Department, Boston CollegeVerificeret mail på bc.edu
Ahren JasperArgonne National LaboratoryVerificeret mail på anl.gov
Steven L. MielkeUniversity of Minnesota, Department of ChemistryVerificeret mail på umn.edu
Donald KouriProfessor of Chemistry and Physics, University of HoustonVerificeret mail på central.uh.edu
Pragya VermaUniversity of MinnesotaVerificeret mail på umn.edu
Roberto PeveratiFlorida Institute of TechnologyVerificeret mail på fit.edu
Zoltán VargaDepartment of Chemistry, University of MinnesotaVerificeret mail på umn.edu
Jingzhi Pu (濮憬智)Associate Professor of Chemistry and Chemical Biology, IU IndianapolisVerificeret mail på iu.edu
Hannah LeverentzWinona State UniversityVerificeret mail på winona.edu
Dave GiesenSchrodinger, Inc.Verificeret mail på schrodinger.com
Haoyu S. YuSchrodinger, inc.Verificeret mail på schrodinger.com

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Donald Truhlar

University of Minnesota

Verificeret mail på umn.edu - Startside

Chemistry Physics Computation


Titel Sortér efter henvisninger Sortér efter årstal Sortér efter titel	Citeret af Citeret af	År
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	29687	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	16501	2009
Density functionals with broad applicability in chemistry Y Zhao, DG Truhlar Accounts of chemical research 41 (2), 157-167, 2008	7590	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	5510	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	4058	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	3240	2015
Implicit solvation models: equilibria, structure, spectra, and dynamics CJ Cramer, DG Truhlar Chemical Reviews 99, 2161-2200, 1999	2903	1999
Current status of transition-state theory DG Truhlar, BC Garrett, SJ Klippenstein The Journal of physical chemistry 100 (31), 12771-12800, 1996	2427	1996
Variational transition-state theory DG Truhlar, BC Garrett Accounts of Chemical Research 13 (12), 440-448, 1980	1986*	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	1958	2013
Density functional theory for transition metals and transition metal chemistry CJ Cramer, DG Truhlar Physical Chemistry Chemical Physics 11 (46), 10757-10816, 2009	1915	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	1865	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	1786	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	1748	2005
Adiabatic connection for kinetics BJ Lynch, PL Fast, M Harris, DG Truhlar The Journal of Physical Chemistry A 104 (21), 4811-4815, 2000	1723	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	1612	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	1559	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	1478	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	1474	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	1363	2004

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