Donald Truhlar

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Christopher J. CramerUL Research InstitutesAdresă de e-mail confirmată pe ul.org
Yan ZhaoSichuan UniversityAdresă de e-mail confirmată pe scu.edu.cn
Jiali GaoShenzhen Bay Laboratory and University of MinnesotaAdresă de e-mail confirmată pe jialigao.org
Jingjing ZhengSenior Scientist (Gaussian, Inc.)Adresă de e-mail confirmată pe gaussian.com
Jose C. CorchadoUniversidad de Extremadura, University of MinnesotaAdresă de e-mail confirmată pe unex.es
Gregory D HawkinsSAPAdresă de e-mail confirmată pe sap.com
Xuefei XuTsinghua UniversityAdresă de e-mail confirmată pe umn.edu
Benjamin J. LynchUniversity of MinnesotaAdresă de e-mail confirmată pe umn.edu
Yao-Yuan ChuangAssitant Professor of Applied Chemistry, National University of KaohsiungAdresă de e-mail confirmată pe nuk.edu.tw
Ahren JasperArgonne National LaboratoryAdresă de e-mail confirmată pe anl.gov
Junwei Lucas BaoAssistant Professor, Chemistry Department, Boston CollegeAdresă de e-mail confirmată pe bc.edu
Steven L. MielkeUniversity of Minnesota, Department of ChemistryAdresă de e-mail confirmată pe umn.edu
Donald KouriProfessor of Chemistry and Physics, University of HoustonAdresă de e-mail confirmată pe central.uh.edu
Pragya VermaUniversity of MinnesotaAdresă de e-mail confirmată pe umn.edu
Roberto PeveratiFlorida Institute of TechnologyAdresă de e-mail confirmată pe fit.edu
Zoltán VargaDepartment of Chemistry, University of MinnesotaAdresă de e-mail confirmată pe umn.edu
Hannah LeverentzWinona State UniversityAdresă de e-mail confirmată pe winona.edu
Jingzhi Pu (濮憬智)Associate Professor of Chemistry and Chemical Biology, IU IndianapolisAdresă de e-mail confirmată pe iu.edu
Dave GiesenSchrodinger, Inc.Adresă de e-mail confirmată pe schrodinger.com
Haoyu S. YuSchrodinger, inc.Adresă de e-mail confirmată pe schrodinger.com

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Donald Truhlar

University of Minnesota

Adresă de e-mail confirmată pe umn.edu - Pagina de pornire

Chemistry Physics Computation


Titlu Sortați după descrierea bibliografică Sortați după an Sortați după titlu	Citat de Citat de	Anul
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), 215-241, 2008	30454	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	16631	2009
Density functionals with broad applicability in chemistry Y Zhao, DG Truhlar Accounts of chemical research 41 (2), 157-167, 2008	7593	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	5523	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	4046	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	3239	2015
Implicit solvation models: equilibria, structure, spectra, and dynamics CJ Cramer, DG Truhlar Chemical Reviews 99, 2161-2200, 1999	2911	1999
Current status of transition-state theory DG Truhlar, BC Garrett, SJ Klippenstein The Journal of physical chemistry 100 (31), 12771-12800, 1996	2420	1996
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	1966	2013
Variational transition-state theory DG Truhlar, BC Garrett Accounts of Chemical Research 13 (12), 440-448, 1980	1964*	1980
Density functional theory for transition metals and transition metal chemistry CJ Cramer, DG Truhlar Physical Chemistry Chemical Physics 11 (46), 10757-10816, 2009	1918	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	1868	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	1789	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	1754	2005
Adiabatic connection for kinetics BJ Lynch, PL Fast, M Harris, DG Truhlar The Journal of Physical Chemistry A 104 (21), 4811-4815, 2000	1712	2000
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	1579	2010
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	1540	2016
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), 185-199, 2007	1484	2007
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
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	1364	2004

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