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  • 2020
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Author

  • Donald G Truhlar
Article

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

Active Space Dependence in Multiconfiguration Pair-Density Functional Theory

Sharma, P., Truhlar, D. G. & Gagliardi, L., Feb 13 2018, In : Journal of Chemical Theory and Computation. 14, 2, p. 660-669 10 p.

Research output: Contribution to journalArticle

11 Scopus citations

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

All-Organic Rechargeable Battery with Reversibility Supported by “Water-in-Salt” Electrolyte

Dong, X., Yu, H., Ma, Y., Bao, J. L., Truhlar, D. G., Wang, Y. & Xia, Y., Feb 21 2017, In : Chemistry - A European Journal. 23, 11, p. 2560-2565 6 p.

Research output: Contribution to journalArticle

35 Scopus citations

Analytic Gradients for Complete Active Space Pair-Density Functional Theory

Sand, A. M., Hoyer, C. E., Sharkas, K., Kidder, K. M., Lindh, R., Truhlar, D. G. & Gagliardi, L., Jan 9 2018, In : Journal of Chemical Theory and Computation. 14, 1, p. 126-138 13 p.

Research output: Contribution to journalArticle

11 Scopus citations

Analytic gradients for state-averaged multiconfiguration pair-density functional theory

Scott, T. R., Hermes, M. R., Sand, A. M., Oakley, M. S., Truhlar, D. G. & Gagliardi, L., Jul 7 2020, In : Journal of Chemical Physics. 153, 1, 014106.

Research output: Contribution to journalArticle

Open Access

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

Anharmonicity of Coupled Torsions: The Extended Two-Dimensional Torsion Method and Its Use to Assess More Approximate Methods

Simón-Carballido, L., Bao, J. L., Alves, T. V., Meana-Pañeda, R., Truhlar, D. G. & Fernández-Ramos, A., Aug 8 2017, In : Journal of Chemical Theory and Computation. 13, 8, p. 3478-3492 15 p.

Research output: Contribution to journalArticle

Open Access
10 Scopus citations

Anharmonic kinetics of the cyclopentane reaction with hydroxyl radical

Wu, J., Gao, L. G., Ren, W. & Truhlar, D. G., Mar 7 2020, In : Chemical Science. 11, 9, p. 2511-2523 13 p.

Research output: Contribution to journalArticle

Open Access
2 Scopus citations

A quasiclassical trajectory study of the N2(X 1Σ) + O(3 P) → NO(X 2Π) + N(4 S) reaction

Lin, W., Meana-Pañeda, R., Varga, Z. & Truhlar, D. G., Jun 21 2016, In : Journal of Chemical Physics. 144, 23, 234314.

Research output: Contribution to journalArticle

Open Access
10 Scopus citations

Aqueous Mg-ion battery based on polyimide anode and prussian blue cathode

Chen, L., Bao, J. L., Dong, X., Truhlar, D. G., Wang, Y., Wang, C. & Xia, Y., May 12 2017, In : ACS Energy Letters. 2, 5, p. 1115-1121 7 p.

Research output: Contribution to journalArticle

81 Scopus citations

Assessing the performance of ab initio classical valence bond methods for hydrogen transfer reactions

Karach, I., Botvinik, A., Truhlar, D. G., Wu, W. & Shurki, A., Sep 15 2017, In : Computational and Theoretical Chemistry. 1116, p. 234-241 8 p.

Research output: Contribution to journalArticle

1 Scopus citations

Assessment of electronic structure methods for the determination of the ground spin states of Fe(II), Fe(III) and Fe(IV) complexes

Verma, P., Varga, Z., Klein, J. E. M. N., Cramer, C., Que, L. & Truhlar, D. G., Jan 1 2017, In : Physical Chemistry Chemical Physics. 19, 20, p. 13049-13069 21 p.

Research output: Contribution to journalArticle

45 Scopus citations

Assessment of MC-PDFT Excitation Energies for a Set of QM/MM Models of Rhodopsins

Marín, M. D. C., De Vico, L., Dong, S. S., Gagliardi, L., Truhlar, D. G. & Olivucci, M., Mar 12 2019, In : Journal of Chemical Theory and Computation. 15, 3, p. 1915-1923 9 p.

Research output: Contribution to journalArticle

3 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
2 Scopus citations

Automatic Selection of an Active Space for Calculating Electronic Excitation Spectra by MS-CASPT2 or MC-PDFT

Bao, J. J., Dong, S. S., Gagliardi, L. & Truhlar, D. G., Apr 10 2018, In : Journal of Chemical Theory and Computation. 14, 4, p. 2017-2025 9 p.

Research output: Contribution to journalArticle

23 Scopus citations

A versatile single-ion electrolyte with a Grotthuss-like Li conduction mechanism for dendrite-free Li metal batteries

Yuan, S., Bao, J. L., Wei, J., Xia, Y., Truhlar, D. G. & Wang, Y., Sep 2019, In : Energy and Environmental Science. 12, 9, p. 2741-2750 10 p.

Research output: Contribution to journalArticle

11 Scopus citations
1 Scopus citations
Open Access
11 Scopus citations

Benchmark Calculations for Bond Dissociation Enthalpies of Unsaturated Methyl Esters and the Bond Dissociation Enthalpies of Methyl Linolenate

Li, X., Xu, X., You, X. & Truhlar, D. G., Jun 16 2016, In : Journal of Physical Chemistry A. 120, 23, p. 4025-4036 12 p.

Research output: Contribution to journalArticle

22 Scopus citations

Beyond the Active Site: Tuning the Activity and Selectivity of a Metal-Organic Framework-Supported Ni Catalyst for Ethylene Dimerization

Liu, J., Ye, J., Li, Z., Otake, K. I., Liao, Y., Peters, A. W., Noh, H., Truhlar, D. G., Gagliardi, L., Cramer, C. J., Farha, O. K. & Hupp, J. T., Sep 12 2018, In : Journal of the American Chemical Society. 140, 36, p. 11174-11178 5 p.

Research output: Contribution to journalArticle

37 Scopus citations

Blind test of density-functional-based methods on intermolecular interaction energies

Taylor, D. E., �ngy�n, J. G., Galli, G., Zhang, C., Gygi, F., Hirao, K., Song, J. W., Rahul, K., Anatole Von Lilienfeld, O., Podeszwa, R., Bulik, I. W., Henderson, T. M., Scuseria, G. E., Toulouse, J., Peverati, R., Truhlar, D. G. & Szalewicz, K., Sep 28 2016, In : Journal of Chemical Physics. 145, 12, 124105.

Research output: Contribution to journalArticle

46 Scopus citations

Bridging Zirconia Nodes within a Metal-Organic Framework via Catalytic Ni-Hydroxo Clusters to Form Heterobimetallic Nanowires

Platero-Prats, A. E., League, A. B., Bernales, V., Ye, J., Gallington, L. C., Vjunov, A., Schweitzer, N. M., Li, Z., Zheng, J., Mehdi, B. L., Stevens, A. J., Dohnalkova, A., Balasubramanian, M., Farha, O. K., Hupp, J. T., Browning, N. D., Fulton, J. L., Camaioni, D. M., Lercher, J. A., Truhlar, D. G. & 3 others, Gagliardi, L., Cramer, C. J. & Chapman, K. W., Aug 2 2017, In : Journal of the American Chemical Society. 139, 30, p. 10410-10418 9 p.

Research output: Contribution to journalArticle

36 Scopus citations

Calcium vapor adsorption on the metal-organic framework NU-1000: Structure and energetics

Lownsbury, J. M., Santos-López, I. A., Zhang, W., Campbell, C. T., Yu, H. S., Liu, W. G., Cramer, C. J., Truhlar, D. G., Wang, T., Hupp, J. T. & Farha, O. K., Aug 4 2016, In : Journal of Physical Chemistry C. 120, 30, p. 16850-16862 13 p.

Research output: Contribution to journalArticle

10 Scopus citations
23 Scopus citations

Catalytic Conversion Furfuryl Alcohol to Tetrahydrofurfuryl Alcohol and 2-Methylfuran at Terrace, Step, and Corner Sites on Ni

Chen, L., Ye, J., Yang, Y., Yin, P., Feng, H., Chen, C., Zhang, X., Wei, M. & Truhlar, D. G., Jul 2 2020, In : ACS Catalysis. 10, 13, p. 7240-7249 10 p.

Research output: Contribution to journalArticle

Cerium Metal-Organic Framework for Photocatalysis

Wu, X., Gagliardi, L. & Truhlar, D. G., Jun 27 2018, In : Journal of the American Chemical Society. 140, 25, p. 7904-7912 9 p.

Research output: Contribution to journalArticle

58 Scopus citations
4 Scopus citations

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

Computational design of functionalized metal-organic framework nodes for catalysis

Bernales, V., Ortuño, M. A., Truhlar, D. G., Cramer, C. & Gagliardi, L., Jan 24 2018, In : ACS Central Science. 4, 1, p. 5-19 15 p.

Research output: Contribution to journalArticle

Open Access
48 Scopus citations

Computational Electrochemistry. Voltages of Lithium-Ion Battery Cathodes

Wang, B., Luo, S. & Truhlar, D. G., Mar 3 2016, In : Journal of Physical Chemistry B. 120, 8, p. 1437-1439 3 p.

Research output: Contribution to journalArticle

3 Scopus citations
Open Access
6 Scopus citations

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
Open Access
12 Scopus citations

Computational thermochemistry: Automated generation of scale factors for vibrational frequencies calculated by electronic structure model chemistries

Yu, H. S., Fiedler, L. J., Alecu, I. M. & Truhlar, D. G., Jan 1 2017, In : Computer Physics Communications. 210, p. 132-138 7 p.

Research output: Contribution to journalArticle

Open Access
4 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

Conservation of Angular Momentum in Direct Nonadiabatic Dynamics

Shu, Y., Zhang, L., Varga, Z., Parker, K. A., Kanchanakungwankul, S., Sun, S. & Truhlar, D. G., Feb 6 2020, In : Journal of Physical Chemistry Letters. 11, 3, p. 1135-1140 6 p.

Research output: Contribution to journalArticle

28 Scopus citations

Degradation of Carbonyl Hydroperoxides in the Atmosphere and in Combustion

Xing, L., Bao, J. L., Wang, Z., Zhang, F. & Truhlar, D. G., Nov 8 2017, In : Journal of the American Chemical Society. 139, 44, p. 15821-15835 15 p.

Research output: Contribution to journalArticle

Open Access
10 Scopus citations

Density matrix renormalization group pair-density functional theory (DMRG-PDFT): Singlet-triplet gaps in polyacenes and polyacetylenes

Sharma, P., Bernales, V., Knecht, S., Truhlar, D. G. & Gagliardi, L., 2019, In : Chemical Science. 10, 6, p. 1716-1723 8 p.

Research output: Contribution to journalArticle

Open Access
15 Scopus citations
Open Access
15 Scopus citations

Direct diabatization and analytic representation of coupled potential energy surfaces and couplings for the reactive quenching of the excited 2ς+ state of OH by molecular hydrogen

Shu, Y., Kryven, J., Sampaio De Oliveira-Filho, A. G., Zhang, L., Song, G. L., Li, S. L., Meana-Pañeda, R., Fu, B., Bowman, J. M. & Truhlar, D. G., Sep 14 2019, In : Journal of Chemical Physics. 151, 10, 104311.

Research output: Contribution to journalArticle

Open Access
2 Scopus citations

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

Direct dynamics of a large complex hydrocarbon reaction system: The reaction of OH with exo-tricyclodecane (the main component of Jet Propellant-10)

Wu, J., Gao, L. G., Ning, H., Ren, W. & Truhlar, D. G., Jun 2020, In : Combustion and Flame. 216, p. 82-91 10 p.

Research output: Contribution to journalArticle

Dispersion Forces: Neither Fluctuating Nor Dispersing

Truhlar, D. G., Aug 13 2019, In : Journal of Chemical Education. 96, 8, p. 1671-1675 5 p.

Research output: Contribution to journalArticle

2 Scopus citations

Does DFT+U mimic hybrid density functionals?

Verma, P. & Truhlar, D. G., Aug 1 2016, In : Theoretical Chemistry Accounts. 135, 8, 182.

Research output: Contribution to journalArticle

22 Scopus citations
9 Scopus citations