Find Research Outputs

Search in all content

Filters for Research Output

Search concepts
Selected Filters

Publication Year

  • 2020
  • 2019
  • 2018
  • 2017
  • 2016
  • 2015
  • 2014
  • 2013
  • 2012
  • 2011

Author

  • Donald G Truhlar
2015
17 Scopus citations
2017

Predicting bond dissociation energy and bond length for bimetallic diatomic molecules: A challenge for electronic structure theory

Bao, J. L., Zhang, X., Xu, X. & Truhlar, D. G., Jan 1 2017, In : Physical Chemistry Chemical Physics. 19, 8, p. 5839-5854 16 p.

Research output: Contribution to journalArticle

13 Scopus citations
2011

How accurate are electronic structure methods for actinoid chemistry?

Averkiev, B. B., Mantina, M., Valero, R., Infante, I., Kovacs, A., Truhlar, D. G. & Gagliardi, L., Jun 1 2011, In : Theoretical Chemistry Accounts. 129, 3-5, p. 657-666 10 p.

Research output: Contribution to journalArticle

53 Scopus citations
2018

Unimolecular reaction of acetone oxide and its reaction with water in the atmosphere

Long, B., Bao, J. L. & Truhlar, D. G., Jun 12 2018, In : Proceedings of the National Academy of Sciences of the United States of America. 115, 24, p. 6135-6140 6 p.

Research output: Contribution to journalArticle

Open Access
27 Scopus citations
2013

Energetics of atmospherically implicated clusters made of sulfuric acid, ammonia, and dimethyl amine

Leverentz, H. R., Siepmann, J. I., Truhlar, D. G., Loukonen, V. & Vehkamäki, H., May 9 2013, In : Journal of Physical Chemistry A. 117, 18, p. 3819-3825 7 p.

Research output: Contribution to journalArticle

75 Scopus citations
2014

Including tunneling in non-born-oppenheimer simulations

Zheng, J., Meana Paneda, R. & Truhlar, D. G., Jun 5 2014, In : Journal of Physical Chemistry Letters. 5, 11, p. 2039-2043 5 p.

Research output: Contribution to journalArticle

15 Scopus citations
2017

Kinetics and branching fractions of the hydrogen abstraction reaction from methyl butenoates by H atoms

Li, X., You, X., Law, C. K. & Truhlar, D. G., Jan 1 2017, In : Physical Chemistry Chemical Physics. 19, 25, p. 16563-16575 13 p.

Research output: Contribution to journalArticle

15 Scopus citations
2018

Direct diabatization based on nonadiabatic couplings: The N/D method

Varga, Z., Parker, K. A. & Truhlar, D. G., Jan 1 2018, In : Physical Chemistry Chemical Physics. 20, 41, p. 26643-26659 17 p.

Research output: Contribution to journalArticle

3 Scopus citations
2011

Computational study of the reactions of methanol with the hydroperoxyl and methyl radicals. 2. Accurate thermal rate constants

Alecu, I. M. & Truhlar, D. G., Dec 29 2011, In : Journal of Physical Chemistry A. 115, 51, p. 14599-14611 13 p.

Research output: Contribution to journalArticle

37 Scopus citations
2019

Weak interactions in alkaline earth metal dimers by pair-density functional theory

Bao, J. J., Gagliardi, L. & Truhlar, D. G., Feb 21 2019, In : Journal of Physical Chemistry Letters. 10, 4, p. 799-805 7 p.

Research output: Contribution to journalArticle

4 Scopus citations
2018

Effect of energy dependence of the density of states on pressure-dependent rate constants

Bao, J. L. & Truhlar, D. G., Jan 1 2018, In : Physical Chemistry Chemical Physics. 20, 48, p. 30475-30479 5 p.

Research output: Contribution to journalArticle

2019
2011
23 Scopus citations
2015

Kinetics of the Hydrogen Abstraction Reaction from 2-Butanol by OH Radical

Zheng, J., Oyedepo, G. A. & Truhlar, D. G., Dec 17 2015, In : Journal of Physical Chemistry A. 119, 50, p. 12182-12192 11 p.

Research output: Contribution to journalArticle

10 Scopus citations
2018

Computational Design of an Iron Catalyst for Olefin Metathesis

Yang, B. & Truhlar, D. G., Nov 12 2018, In : Organometallics. 37, 21, p. 3917-3927 11 p.

Research output: Contribution to journalArticle

3 Scopus citations
2019
Open Access
2013
7 Scopus citations
2014

Computational electrochemistry: Prediction of liquid-phase reduction potentials

Marenich, A. V., Ho, J., Coote, M. L., Cramer, C. & Truhlar, D. G., Jul 2 2014, In : Physical Chemistry Chemical Physics. 16, 29, p. 15068-15106 39 p.

Research output: Contribution to journalArticle

218 Scopus citations

Large entropic effects on the thermochemistry of silicon nanodusty plasma constituents

Seal, P. & Truhlar, D. G., Feb 19 2014, In : Journal of the American Chemical Society. 136, 7, p. 2786-2799 14 p.

Research output: Contribution to journalArticle

10 Scopus citations
2019

Valence ππ∗ Excitations in Benzene Studied by Multiconfiguration Pair-Density Functional Theory

Sharma, P., Bernales, V., Truhlar, D. G. & Gagliardi, L., Jan 3 2019, In : Journal of Physical Chemistry Letters. 10, 1, p. 75-81 7 p.

Research output: Contribution to journalArticle

8 Scopus citations
2015
15 Scopus citations
2020
2018
Open Access
2 Scopus citations
2017
Open Access
63 Scopus citations
2011
126 Scopus citations
2012

Quantum mechanical continuum solvation models for ionic liquids

Bernales, V. S., Marenich, A. V., Contreras, R., Cramer, C. J. & Truhlar, D. G., Aug 2 2012, In : Journal of Physical Chemistry B. 116, 30, p. 9122-9129 8 p.

Research output: Contribution to journalArticle

95 Scopus citations
2017

Reaction of SO2 with OH in the atmosphere

Long, B., Bao, J. L. & Truhlar, D. G., Jan 1 2017, In : Physical Chemistry Chemical Physics. 19, 11, p. 8091-8100 10 p.

Research output: Contribution to journalArticle

29 Scopus citations
2018

Electronic spectrum and characterization of diabatic potential energy surfaces for thiophenol

Zhang, L., Truhlar, D. G. & Sun, S., Jan 1 2018, In : Physical Chemistry Chemical Physics. 20, 44, p. 28144-28154 11 p.

Research output: Contribution to journalArticle

4 Scopus citations
2013

Concerted hydrogen atom and electron transfer mechanism for catalysis by lysine-specific demethylase

Yu, T., Higashi, M., Cembran, A., Gao, J. & Truhlar, D. G., Jul 18 2013, In : Journal of Physical Chemistry B. 117, 28, p. 8422-8429 8 p.

Research output: Contribution to journalArticle

11 Scopus citations

Electrostatically embedded molecular tailoring approach and validation for peptides

Isegawa, M., Wang, B. & Truhlar, D. G., Mar 12 2013, In : Journal of Chemical Theory and Computation. 9, 3, p. 1381-1393 13 p.

Research output: Contribution to journalArticle

43 Scopus citations
2014
9 Scopus citations
2017
27 Scopus citations
2013
82 Scopus citations
2012

Electrostatically embedded many-body expansion for neutral and charged metalloenzyme model systems

Kurbanov, E. K., Leverentz, H. R., Truhlar, D. G. & Amin, E. A., Jan 10 2012, In : Journal of Chemical Theory and Computation. 8, 1, p. 1-5 5 p.

Research output: Contribution to journalArticle

16 Scopus citations
2017

Dual-Level Method for Estimating Multistructural Partition Functions with Torsional Anharmonicity

Bao, J. L., Xing, L. & Truhlar, D. G., Jun 13 2017, In : Journal of Chemical Theory and Computation. 13, 6, p. 2511-2522 12 p.

Research output: Contribution to journalArticle

14 Scopus citations
2014

Explanation of the source of very large errors in many exchange-correlation functionals for vanadium dimer

Zhang, W., Truhlar, D. G. & Tang, M., Jun 10 2014, In : Journal of Chemical Theory and Computation. 10, 6, p. 2399-2409 11 p.

Research output: Contribution to journalArticle

20 Scopus citations
2013

Generalized born solvation model SM12

Marenich, A. V., Cramer, C. & Truhlar, D. G., Jan 8 2013, In : Journal of Chemical Theory and Computation. 9, 1, p. 609-620 12 p.

Research output: Contribution to journalArticle

84 Scopus citations
2011

Polarized molecular orbital model chemistry. 1. Ab initio foundations

Fiedler, L., Gao, J. & Truhlar, D. G., Apr 12 2011, In : Journal of Chemical Theory and Computation. 7, 4, p. 852-856 5 p.

Research output: Contribution to journalArticle

21 Scopus citations
2014

Quasiclassical trajectory analysis of the N2 + N2 reaction using a new ab initio potential energy surface

Bender, J. D., Nompelis, I., Valentini, P., Schwartzentruber, T., Candler, G. V., Doraiswamy, S., Paukku, Y., Yang, K. R., Varga, Z. & Truhlar, D. G., Jan 1 2014, AIAA AVIATION 2014 -11th AIAA/ASME Joint Thermophysics and Heat Transfer Conference. American Institute of Aeronautics and Astronautics Inc., (AIAA AVIATION 2014 -11th AIAA/ASME Joint Thermophysics and Heat Transfer Conference).

Research output: Chapter in Book/Report/Conference proceedingConference contribution

12 Scopus citations
2019
2 Scopus citations
2015

Theoretical calculation of reduction potentials

Ho, J., Coote, M. L., Cramer, C. & Truhlar, D. G., Jan 1 2015, Organic Electrochemistry, Fifth Edition: Revised and Expanded. CRC Press, p. 229-260 32 p.

Research output: Chapter in Book/Report/Conference proceedingChapter

27 Scopus citations
2012
54 Scopus citations
2011

Minimally augmented Karlsruhe basis sets

Zheng, J., Xu, X. & Truhlar, D. G., Jan 1 2011, In : Theoretical Chemistry Accounts. 128, 3, p. 295-305 11 p.

Research output: Contribution to journalArticle

199 Scopus citations
2013

Adsorption on Fe-MOF-74 for C1-C3 hydrocarbon separation

Verma, P., Xu, X. & Truhlar, D. G., Jun 20 2013, In : Journal of Physical Chemistry C. 117, 24, p. 12648-12660 13 p.

Research output: Contribution to journalArticle

75 Scopus citations
2014

Oxidation of ethane to ethanol by N2 O in a metal-organic framework with coordinatively unsaturated iron(II) sites

Xiao, D. J., Bloch, E. D., Mason, J. A., Queen, W. L., Hudson, M. R., Planas, N., Borycz, J., Dzubak, A. L., Verma, P., Lee, K., Bonino, F., Crocellà, V., Yano, J., Bordiga, S., Truhlar, D. G., Gagliardi, L., Brown, C. M. & Long, J. R., Jul 2014, In : Nature Chemistry. 6, 7, p. 590-595 6 p.

Research output: Contribution to journalArticle

217 Scopus citations
2016

Adsorbate-Induced Changes in Magnetic Interactions in Fe2(dobdc) with Adsorbed Hydrocarbon Molecules

Verma, P., Maurice, R. & Truhlar, D. G., May 12 2016, In : Journal of Physical Chemistry C. 120, 18, p. 9933-9948 16 p.

Research output: Contribution to journalArticle

10 Scopus citations
2017
9 Scopus citations
2015

Nonseparable exchange-correlation functional for molecules, including homogeneous catalysis involving transition metals

Yu, H. S., Zhang, W., Verma, P., He, X. & Truhlar, D. G., May 14 2015, In : Physical Chemistry Chemical Physics. 17, 18, p. 12146-12160 15 p.

Research output: Contribution to journalArticle

61 Scopus citations
2020
2012

Multilevel X-Pol: A fragment-based method with mixed quantum mechanical representations of different fragments

Wang, Y., Sosa, C. P., Cembran, A., Truhlar, D. G. & Gao, J., Jun 14 2012, In : Journal of Physical Chemistry B. 116, 23, p. 6781-6788 8 p.

Research output: Contribution to journalArticle

26 Scopus citations