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  • Donald G Truhlar
2016

Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table

Aquilante, F., Autschbach, J., Carlson, R. K., Chibotaru, L. F., Delcey, M. G., De Vico, L., Fdez. Galván, I., Ferré, N., Frutos, L. M., Gagliardi, L., Garavelli, M., Giussani, A., Hoyer, C. E., Li Manni, G., Lischka, H., Ma, D., Malmqvist, P. Å., Müller, T., Nenov, A., Olivucci, M. & 18 others, Pedersen, T. B., Peng, D., Plasser, F., Pritchard, B., Reiher, M., Rivalta, I., Schapiro, I., Segarra-Martí, J., Stenrup, M., Truhlar, D. G., Ungur, L., Valentini, A., Vancoillie, S., Veryazov, V., Vysotskiy, V. P., Weingart, O., Zapata, F. & Lindh, R., Feb 15 2016, In : Journal of Computational Chemistry. 37, 5, p. 506-541 36 p.

Research output: Contribution to journalArticle

721 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
22 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

OpenMolcas: From Source Code to Insight

Fdez. Galván, I., Vacher, M., Alavi, A., Angeli, C., Aquilante, F., Autschbach, J., Bao, J. J., Bokarev, S. I., Bogdanov, N. A., Carlson, R. K., Chibotaru, L. F., Creutzberg, J., Dattani, N., Delcey, M. G., Dong, S. S., Dreuw, A., Freitag, L., Frutos, L. M., Gagliardi, L., Gendron, F. & 43 others, Giussani, A., González, L., Grell, G., Guo, M., Hoyer, C. E., Johansson, M., Keller, S., Knecht, S., Kovačević, G., Källman, E., Li Manni, G., Lundberg, M., Ma, Y., Mai, S., Malhado, J. P., Malmqvist, P. Å., Marquetand, P., Mewes, S. A., Norell, J., Olivucci, M., Oppel, M., Phung, Q. M., Pierloot, K., Plasser, F., Reiher, M., Sand, A. M., Schapiro, I., Sharma, P., Stein, C. J., Sørensen, L. K., Truhlar, D. G., Ugandi, M., Ungur, L., Valentini, A., Vancoillie, S., Veryazov, V., Weser, O., Wesołowski, T. A., Widmark, P. O., Wouters, S., Zech, A., Zobel, J. P. & Lindh, R., Nov 12 2019, In : Journal of Chemical Theory and Computation. 15, 11, p. 5925-5964 40 p.

Research output: Contribution to journalReview article

37 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
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
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

35 Scopus citations
2017

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
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

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

21 Scopus citations
2018
Open Access
12 Scopus citations
2020

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
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

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
2016

Mechanism of electrochemical lithiation of a metal-organic framework without redox-active nodes

Tang, B., Huang, S., Fang, Y., Hu, J., Malonzo, C., Truhlar, D. G. & Stein, A., May 21 2016, In : Journal of Chemical Physics. 144, 19, 194702.

Research output: Contribution to journalArticle

13 Scopus citations
2017
14 Scopus citations

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
2020

Implementation of Coherent Switching with Decay of Mixing into the SHARC Program

Shu, Y., Zhang, L., Mai, S., Sun, S., González, L. & Truhlar, D. G., Jun 9 2020, In : Journal of Chemical Theory and Computation. 16, 6, p. 3464-3475 12 p.

Research output: Contribution to journalArticle

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

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

7 Scopus citations
2017
Open Access
32 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

Structural and Electronic Effects on the Properties of Fe2(dobdc) upon Oxidation with N2O

Borycz, J., Paier, J., Verma, P., Darago, L. E., Xiao, D. J., Truhlar, D. G., Long, J. R. & Gagliardi, L., May 16 2016, In : Inorganic chemistry. 55, 10, p. 4924-4934 11 p.

Research output: Contribution to journalArticle

7 Scopus citations
2018

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
45 Scopus citations
2019
2 Scopus citations
4 Scopus citations
2020
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

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
2016

Perspective: Kohn-Sham density functional theory descending a staircase

Yu, H. S., Li, S. L. & Truhlar, D. G., Oct 7 2016, In : Journal of Chemical Physics. 145, 13, 130901.

Research output: Contribution to journalArticle

Open Access
95 Scopus citations
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
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

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

2016

Thermodynamics of metal nanoparticles: Energies and enthalpies of formation of magnesium clusters and nanoparticles as large as 1.3 nm

Duanmu, K., Friedrich, J. & Truhlar, D. G., Nov 17 2016, In : Journal of Physical Chemistry C. 120, 45, p. 26110-26118 9 p.

Research output: Contribution to journalArticle

8 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

3 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
2020
2019

Orbitals and the Interpretation of Photoelectron Spectroscopy and (e,2e) Ionization Experiments

Truhlar, D. G., Hiberty, P. C., Shaik, S., Gordon, M. S. & Danovich, D., Jan 1 2019, In : Angewandte Chemie - International Edition. 58, 36, p. 12332-12338 7 p.

Research output: Contribution to journalReview article

3 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
2019

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

8 Scopus citations
2018

Rationalizing the Reactivity of Bimetallic Molecular Catalysts for CO2 Hydrogenation

Ye, J., Cammarota, R. C., XIE, JING., Vollmer, M. V., Truhlar, D. G., Cramer, C., Lu, C. C. & Gagliardi, L., Jun 1 2018, In : ACS Catalysis. 8, 6, p. 4955-4968 14 p.

Research output: Contribution to journalArticle

13 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
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

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
2016
3 Scopus citations