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  • Donald G Truhlar
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
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
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
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
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

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
2020
2018
Open Access
2 Scopus citations
2017
Open Access
63 Scopus citations

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
2017
27 Scopus citations

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
2019
2 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
2020
2019

HLE17: An Efficient Way to Predict Band Gaps of Complex Materials

Choudhuri, I. & Truhlar, D. G., Jun 18 2019, In : Journal of Physical Chemistry C. 123, 28, p. 17416-17424 9 p.

Research output: Contribution to journalArticle

3 Scopus citations
2017
10 Scopus citations

Physical Molecular Mechanics Method for Damped Dispersion

Verma, P., Wang, B., Fernandez, L. E. & Truhlar, D. G., Apr 13 2017, In : Journal of Physical Chemistry A. 121, 14, p. 2855-2862 8 p.

Research output: Contribution to journalArticle

3 Scopus citations

Hyper Open-Shell States: The Lowest Excited Spin States of O Atom, Fe2+ Ion, and FeF2

Varga, Z., Verma, P. & Truhlar, D. G., Jan 1 2017, In : Journal of the American Chemical Society. 139, 36, p. 12569-12578 10 p.

Research output: Contribution to journalArticle

5 Scopus citations
2016
28 Scopus citations

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
2019

State-Interaction Pair-Density Functional Theory Can Accurately Describe a Spiro Mixed Valence Compound

Dong, S., Huang, K. B., Gagliardi, L. & Truhlar, D. G., Mar 14 2019, In : Journal of Physical Chemistry A. 123, 10, p. 2100-2106 7 p.

Research output: Contribution to journalArticle

2 Scopus citations
2018

Self-Interaction Error in Density Functional Theory: An Appraisal

Bao, J. L., Gagliardi, L. & Truhlar, D. G., May 3 2018, In : Journal of Physical Chemistry Letters. 9, 9, p. 2353-2358 6 p.

Research output: Contribution to journalArticle

33 Scopus citations
2016
Open Access
14 Scopus citations
2018

Extrapolation of high-order correlation energies: The WMS model

Zhao, Y., Xia, L., Liao, X., He, Q., Zhao, M. X. & Truhlar, D. G., Jan 1 2018, In : Physical Chemistry Chemical Physics. 20, 43, p. 27375-27384 10 p.

Research output: Contribution to journalArticle

7 Scopus citations
2019

Rapid unimolecular reaction of stabilized Criegee intermediates and implications for atmospheric chemistry

Long, B., Bao, J. L. & Truhlar, D. G., Dec 1 2019, In : Nature communications. 10, 1, 2003.

Research output: Contribution to journalArticle

Open Access
13 Scopus citations
2017

Multiconfiguration Pair-Density Functional Theory Is Free from Delocalization Error

Bao, J. L., Wang, Y., He, X., Gagliardi, L. & Truhlar, D. G., Nov 16 2017, In : Journal of Physical Chemistry Letters. 8, 22, p. 5616-5620 5 p.

Research output: Contribution to journalArticle

13 Scopus citations
2019

Multistructural Anharmonicity Controls the Radical Generation Process in Biofuel Combustion

Xing, L., Wang, Z. & Truhlar, D. G., Nov 20 2019, In : Journal of the American Chemical Society. 141, 46, p. 18531-18543 13 p.

Research output: Contribution to journalArticle

2 Scopus citations
20 Scopus citations
2016
Open Access
16 Scopus citations
2019

Accurate Binding Energies for Lithium Polysulfides and Assessment of Density Functionals for Lithium-Sulfur Battery Research

He, Q., Liao, X., Xia, L., Li, Z., Wang, H., Zhao, Y. & Truhlar, D. G., Aug 29 2019, In : Journal of Physical Chemistry C. 123, 34, p. 20737-20747 11 p.

Research output: Contribution to journalArticle

4 Scopus citations
2016

Hydrogen Abstraction Reactions from Phenolic Compounds by Peroxyl Radicals: Multireference Character and Density Functional Theory Rate Constants

Galano, A., Muñoz-Rugeles, L., Alvarez-Idaboy, J. R., Bao, J. L. & Truhlar, D. G., Jul 14 2016, In : Journal of Physical Chemistry A. 120, 27, p. 4634-4642 9 p.

Research output: Contribution to journalArticle

36 Scopus citations
2018

Kinetics of the Methanol Reaction with OH at Interstellar, Atmospheric, and Combustion Temperatures

Gao, L. G., Zheng, J., Fernández-Ramos, A., Truhlar, D. G. & Xu, X., Feb 28 2018, In : Journal of the American Chemical Society. 140, 8, p. 2906-2918 13 p.

Research output: Contribution to journalArticle

31 Scopus citations
2016

Geometries, Binding Energies, Ionization Potentials, and Electron Affinities of Metal Clusters: Mg n 0, ± 1, n = 1-7

Duanmu, K., Roberto-Neto, O., Machado, F. B. C., Hansen, J. A., Shen, J., Piecuch, P. & Truhlar, D. G., Jun 23 2016, In : Journal of Physical Chemistry C. 120, 24, p. 13275-13286 12 p.

Research output: Contribution to journalArticle

13 Scopus citations

Atmospheric Chemistry of Criegee Intermediates: Unimolecular Reactions and Reactions with Water

Long, B., Bao, J. L. & Truhlar, D. G., Nov 2 2016, In : Journal of the American Chemical Society. 138, 43, p. 14409-14422 14 p.

Research output: Contribution to journalArticle

115 Scopus citations

An Ancient Fingerprint Indicates the Common Ancestry of Rossmann-Fold Enzymes Utilizing Different Ribose-Based Cofactors

Laurino, P., Tóth-Petróczy, Á., Meana-Pañeda, R., Lin, W., Truhlar, D. G. & Tawfik, D. S., Mar 3 2016, In : PLoS biology. 14, 3, e1002396.

Research output: Contribution to journalArticle

Open Access
30 Scopus citations

Erratum: Multiconfiguration Pair-Density Functional Theory (J. Chem. Theory Comput. (2014) 10:9 (3669-3680) 10.1021/ct500483t)

Li Manni, G., Carlson, R. K., Luo, S., Ma, D., Olsen, J., Truhlar, D. G. & Gagliardi, L., Jan 12 2016, In : Journal of Chemical Theory and Computation. 12, 1, 1 p.

Research output: Contribution to journalComment/debate

2 Scopus citations
2017
Open Access
15 Scopus citations
2018

Potential energy surface of triplet O4

Paukku, Y., Varga, Z. & Truhlar, D. G., Mar 28 2018, In : Journal of Chemical Physics. 148, 12, 124314.

Research output: Contribution to journalArticle

14 Scopus citations
2016
3 Scopus citations
2018

State-interaction pair-density functional theory

Sand, A. M., Hoyer, C. E., Truhlar, D. G. & Gagliardi, L., Jul 14 2018, In : Journal of Chemical Physics. 149, 2, 024106.

Research output: Contribution to journalArticle

6 Scopus citations

Multiconfiguration pair-density functional theory investigation of the electronic spectrum of MnO4 -

Sharma, P., Truhlar, D. G. & Gagliardi, L., Mar 28 2018, In : Journal of Chemical Physics. 148, 12, 124305.

Research output: Contribution to journalArticle

8 Scopus citations