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2020

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

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

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

Extended separated-pair approximation for transition metal potential energy curves

Li, S. J., Gagliardi, L. & Truhlar, D. G., Mar 31 2020, In : Journal of Chemical Physics. 152, 12, 124118.

Research output: Contribution to journalArticle

Improved predictive tools for structural properties of metal-organic frameworks

Choudhuri, I. & Truhlar, D. G., Jan 1 2020, In : Molecules. 25, 7, 1552.

Research output: Contribution to journalArticle

Open Access

M06-SX screened-exchange density functional for chemistry and solid-state physics

Wang, Y., Verma, P., Zhang, L., Li, Y., Liu, Z., Truhlar, D. G. & He, X., Feb 4 2020, In : Proceedings of the National Academy of Sciences of the United States of America. 117, 5, p. 2294-2301 8 p.

Research output: Contribution to journalArticle

1 Scopus citations

M11plus, a Range-Separated Hybrid Meta Functional Incorporating Nonlocal Rung-3.5 Correlation, Exhibits Broad Accuracy on Diverse Databases

Janesko, B. G., Verma, P., Scalmani, G., Frisch, M. J. & Truhlar, D. G., Apr 16 2020, In : Journal of Physical Chemistry Letters. 11, 8, p. 3045-3050 6 p.

Research output: Contribution to journalArticle

Multistep Reaction Pathway for CO2 Reduction on Hydride-Capped Si Nanosheets

Xia, L., Liao, X., He, Q., Wang, H., Zhao, Y. & Truhlar, D. G., Feb 6 2020, In : ChemCatChem. 12, 3, p. 722-725 4 p.

Research output: Contribution to journalArticle

1 Scopus citations
1 Scopus citations

The valence and Rydberg states of dienes

Ning, J. & Truhlar, D. G., Mar 21 2020, In : Physical Chemistry Chemical Physics. 22, 11, p. 6176-6183 8 p.

Research output: Contribution to journalArticle

Transition Metal Spin-State Energetics by MC-PDFT with High Local Exchange

Stoneburner, S. J., Truhlar, D. G. & Gagliardi, L., Feb 13 2020, In : Journal of Physical Chemistry A. 124, 6, p. 1187-1195 9 p.

Research output: Contribution to journalArticle

Water Catalysis of the Reaction of Methanol with OH Radical in the Atmosphere is Negligible

Wu, J., Gao, L. G., Varga, Z., Xu, X., Ren, W. & Truhlar, D. G., Jan 1 2020, (Accepted/In press) In : Angewandte Chemie - International Edition.

Research output: Contribution to journalArticle

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

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
2 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

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., Jan 1 2019, In : Chemical Science. 10, 6, p. 1716-1723 8 p.

Research output: Contribution to journalArticle

Open Access
14 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

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

1 Scopus citations

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

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

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. & Farha, O. K., Jan 1 2019, In : ACS Catalysis. p. 5383-5390 8 p.

Research output: Contribution to journalArticle

8 Scopus citations
2 Scopus citations

Full-dimensional three-state potential energy surfaces and state couplings for photodissociation of thiophenol

Zhang, L., Truhlar, D. G. & Sun, S., Oct 21 2019, In : Journal of Chemical Physics. 151, 15, 154306.

Research output: Contribution to journalArticle

Open Access

Heats of Adsorption of N2, CO, Ar, and CH4 versus Coverage on the Zr-Based MOF NU-1000: Measurements and DFT Calculations

Vissers, G. O., Zhang, W., Vilches, O. E., Liu, W-G., Yu, H. S., Truhlar, D. G. & Campbell, C. T., Mar 21 2019, In : Journal of Physical Chemistry C. 123, 11, p. 6586-6591 6 p.

Research output: Contribution to journalArticle

1 Scopus citations

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

2 Scopus citations

Is the Inversion of Phosphorus Trihalides (PF 3 , PCl 3 , PBr 3 , and PI 3 ) a Diradical Process?

Varga, Z., Verma, P. & Truhlar, D. G., Oct 1 2019, In : Journal of Physical Chemistry A. 123, 1, p. 301-312 12 p.

Research output: Contribution to journalArticle

2 Scopus citations
19 Scopus citations

Kinetics of the toluene reaction with OH radical

Zhang, R. M., Truhlar, D. G. & Xu, X., Jan 1 2019, In : Research. 2019, 5373785.

Research output: Contribution to journalArticle

Open Access
1 Scopus citations

M11plus: A Range-Separated Hybrid Meta Functional with Both Local and Rung-3.5 Correlation Terms and High Across-the-Board Accuracy for Chemical Applications

Verma, P., Janesko, B. G., Wang, Y., He, X., Scalmani, G., Frisch, M. J. & Truhlar, D. G., Sep 10 2019, In : Journal of Chemical Theory and Computation. 15, 9, p. 4804-4815 12 p.

Research output: Contribution to journalArticle

2 Scopus citations
10 Scopus citations
1 Scopus citations

Multiconfiguration Pair-Density Functional Theory for Iron Porphyrin with CAS, RAS, and DMRG Active Spaces

Zhou, C., Gagliardi, L. & Truhlar, D. G., Apr 18 2019, In : Journal of Physical Chemistry A. 123, 15, p. 3389-3394 6 p.

Research output: Contribution to journalArticle

7 Scopus citations
2 Scopus citations

Multistructural Anharmonicity Controls the Radical Generation Process in Biofuel Combustion

Xing, L., Wang, Z. & Truhlar, D. G., Jan 1 2019, In : Journal of the American Chemical Society. 141, 46, p. 18531-18543 13 p.

Research output: Contribution to journalArticle

2 Scopus citations
4 Scopus citations

On-Top Ratio for Atoms and Molecules

Carlson, R. K., Truhlar, D. G. & Gagliardi, L., May 5 2019, In : Journal of Physical Chemistry A.

Research output: Contribution to journalArticle

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

Quantum Effects on H2 Diffusion in Zeolite RHO: Inverse Kinetic Isotope Effect for Sieving

Gao, L. G., Zhang, R. M., Xu, X. & Truhlar, D. G., Aug 28 2019, In : Journal of the American Chemical Society. 141, 34, p. 13635-13642 8 p.

Research output: Contribution to journalArticle

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
11 Scopus citations

Revised M11 Exchange-Correlation Functional for Electronic Excitation Energies and Ground-State Properties

Verma, P., Wang, Y., Ghosh, S., He, X. & Truhlar, D. G., Apr 4 2019, In : Journal of Physical Chemistry A. 123, 13, p. 2966-2990 25 p.

Research output: Contribution to journalArticle

12 Scopus citations

Selective Methane Oxidation to Methanol on Cu-Oxo Dimers Stabilized by Zirconia Nodes of an NU-1000 Metal-Organic Framework

Zheng, J., Ye, J., Ortuño, M. A., Fulton, J. L., Gutiérrez, O. Y., Camaioni, D. M., Motkuri, R. K., Li, Z., Webber, T. E., Mehdi, B. L., Browning, N. D., Penn, L., Farha, O. K., Hupp, J. T., Truhlar, D. G., Cramer, C. & Lercher, J. A., Jun 12 2019, In : Journal of the American Chemical Society. 141, 23, p. 9292-9304 13 p.

Research output: Contribution to journalArticle

9 Scopus citations

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

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

Vibrational energy transfer and collision-induced dissociation in O + O2 collisions

Grover, M. S., Schwartzentruber, T. E., Varga, Z. & Truhlar, D. G., Jan 1 2019, In : Journal of thermophysics and heat transfer. 33, 3, p. 797-807 11 p.

Research output: Contribution to journalArticle

Open Access
3 Scopus citations

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