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Author

  • Donald G Truhlar
2015
17 Scopus citations
2018
Open Access
12 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
14 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
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
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
Open Access
30 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
2011
1 Scopus citations
2012

Verdict: Time-dependent density functional theory "not guilty" of large errors for cyanines

Jacquemin, D., Zhao, Y., Valero, R., Adamo, C., Ciofini, I. & Truhlar, D. G., Apr 10 2012, In : Journal of Chemical Theory and Computation. 8, 4, p. 1255-1259 5 p.

Research output: Contribution to journalArticle

89 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
2019

Photo-induced Charge Separation and Photoredox Catalysis in Cerium-Based Metal-Organic Frameworks

Wu, X. P. & Truhlar, D. G., Jan 1 2019, In : ACS Symposium Series. 1331, p. 309-326 18 p.

Research output: Contribution to journalArticle

2012
49 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

Dual Lithiophilic Structure for Uniform Li Deposition

Yuan, S., Bao, J. L., Li, C., Xia, Y., Truhlar, D. G. & Wang, Y., Mar 20 2019, In : ACS Applied Materials and Interfaces. 11, 11, p. 10616-10623 8 p.

Research output: Contribution to journalArticle

9 Scopus citations
2017

Computational Linker Design for Highly Crystalline Metal-Organic Framework NU-1000

Liu, W. G. & Truhlar, D. G., Oct 10 2017, In : Chemistry of Materials. 29, 19, p. 8073-8081 9 p.

Research output: Contribution to journalArticle

20 Scopus citations
2019
2013

Polarized molecular orbital model chemistry 3. the PMO method extended to organic chemistry

Isegawa, M., Fiedler, L., Leverentz, H. R., Wang, Y., Nachimuthu, S., Gao, J. & Truhlar, D. G., Jan 8 2013, In : Journal of Chemical Theory and Computation. 9, 1, p. 33-45 13 p.

Research output: Contribution to journalArticle

12 Scopus citations
2017
Open Access
5 Scopus citations
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
2016

Global triplet potential energy surfaces for the N2(X 1Σ) + O(3 P) → NO(X 2Π) + N(4 S) reaction

Lin, W., Varga, Z., Song, G., Paukku, Y. & Truhlar, D. G., Jan 14 2016, In : Journal of Chemical Physics. 144, 2, 024309.

Research output: Contribution to journalArticle

18 Scopus citations
2019

Effective Electrochemical Charge Storage in the High-Lithium Compound Li 8 ZrO 6

Tran, N., Spindler, B. D., Yakovenko, A. A., Wiaderek, K. M., Chapman, K. W., Huang, S., Smyrl, W. H., Truhlar, D. G. & Stein, A., Feb 25 2019, In : ACS Applied Energy Materials. 2, 2, p. 1274-1287 14 p.

Research output: Contribution to journalArticle

2012

Benchmark database for ylidic bond dissociation energies and its use for assessments of electronic structure methods

Zhao, Y., Ng, H. T., Peverati, R. & Truhlar, D. G., Aug 14 2012, In : Journal of Chemical Theory and Computation. 8, 8, p. 2824-2834 11 p.

Research output: Contribution to journalArticle

48 Scopus citations

Thermochemistry of radicals formed by hydrogen abstraction from 1-butanol, 2-methyl-1-propanol, and butanal

Papajak, E., Seal, P., Xu, X. & Truhlar, D. G., Sep 14 2012, In : Journal of Chemical Physics. 137, 10, 104314.

Research output: Contribution to journalArticle

6 Scopus citations
2016
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
2017

Full-dimensional multi-state simulation of the photodissociation of thioanisole

Li, S. L. & Truhlar, D. G., Jul 28 2017, In : Journal of Chemical Physics. 147, 4, 044311.

Research output: Contribution to journalArticle

6 Scopus citations
2019

Enhanced Activity of Heterogeneous Pd(II) Catalysts on Acid-Functionalized Metal-Organic Frameworks

Otake, K. I., Ye, J., Mandal, M., Islamoglu, T., Buru, C. T., Hupp, J. T., Delferro, M., Truhlar, D. G., Cramer, C. J. & Farha, O. K., Jan 1 2019, In : ACS Catalysis. p. 5383-5390 8 p.

Research output: Contribution to journalArticle

10 Scopus citations
2015
15 Scopus citations
2014

Controversial electronic structures and energies of Fe2, Fe2+, and Fe2- resolved by RASPT2 calculations

Hoyer, C. E., Manni, G. L., Truhlar, D. G. & Gagliardi, L., Nov 28 2014, In : Journal of Chemical Physics. 141, 20, 204309.

Research output: Contribution to journalArticle

14 Scopus citations
2020
2018
Open Access
2 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
2014

Army ants tunneling for classical simulations

Zheng, J., Xu, X., Meana-Pañeda, R. & Truhlar, D. G., May 1 2014, In : Chemical Science. 5, 5, p. 2091-2099 9 p.

Research output: Contribution to journalArticle

16 Scopus citations
2017
Open Access
63 Scopus citations
2011
126 Scopus citations
2012

Construction of Pourbaix diagrams for ruthenium-based water-oxidation catalysts by density functional theory

Marenich, A. V., Majumdar, A., Lenz, M., Cramer, C. & Truhlar, D. G., Dec 14 2012, In : Angewandte Chemie - International Edition. 51, 51, p. 12810-12814 5 p.

Research output: Contribution to journalArticle

40 Scopus citations
2016

Conduction and Surface Effects in Cathode Materials: Li8ZrO6 and Doped Li8ZrO6

Huang, S., Fang, Y., Wang, B., Wilson, B. E., Tran, N., Truhlar, D. G. & Stein, A., May 12 2016, In : Journal of Physical Chemistry C. 120, 18, p. 9637-9649 13 p.

Research output: Contribution to journalArticle

9 Scopus citations