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  • Donald G Truhlar
2016

Separated-pair approximation and separated-pair pair-density functional theory

Odoh, S. O., Manni, G. L., Carlson, R. K., Truhlar, D. G. & Gagliardi, L., Mar 1 2016, In : Chemical Science. 7, 3, p. 2399-2413 15 p.

Research output: Contribution to journalArticle

Open Access
25 Scopus citations
2015

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

Shao, Y., Gan, Z., Epifanovsky, E., Gilbert, A. T. B., Wormit, M., Kussmann, J., Lange, A. W., Behn, A., Deng, J., Feng, X., Ghosh, D., Goldey, M., Horn, P. R., Jacobson, L. D., Kaliman, I., Khaliullin, R. Z., Kus̈, T., Landau, A., Liu, J., Proynov, E. I. & 137 others, Rhee, Y. M., Richard, R. M., Rohrdanz, M. A., Steele, R. P., Sundstrom, E. J., Woodcock, H. L., Zimmerman, P. M., Zuev, D., Albrecht, B., Alguire, E., Austin, B., Beran, G. J. O., Bernard, Y. A., Berquist, E., Brandhorst, K., Bravaya, K. B., Brown, S. T., Casanova, D., Chang, C. M., Chen, Y., Chien, S. H., Closser, K. D., Crittenden, D. L., Diedenhofen, M., Distasio, R. A., Do, H., Dutoi, A. D., Edgar, R. G., Fatehi, S., Fusti-Molnar, L., Ghysels, A., Golubeva-Zadorozhnaya, A., Gomes, J., Hanson-Heine, M. W. D., Harbach, P. H. P., Hauser, A. W., Hohenstein, E. G., Holden, Z. C., Jagau, T. C., Ji, H., Kaduk, B., Khistyaev, K., Kim, J., Kim, J., King, R. A., Klunzinger, P., Kosenkov, D., Kowalczyk, T., Krauter, C. M., Lao, K. U., Laurent, A. D., Lawler, K. V., Levchenko, S. V., Lin, C. Y., Liu, F., Livshits, E., Lochan, R. C., Luenser, A., Manohar, P., Manzer, S. F., Mao, S. P., Mardirossian, N., Marenich, A. V., Maurer, S. A., Mayhall, N. J., Neuscamman, E., Oana, C. M., Olivares-Amaya, R., Oneill, D. P., Parkhill, J. A., Perrine, T. M., Peverati, R., Prociuk, A., Rehn, D. R., Rosta, E., Russ, N. J., Sharada, S. M., Sharma, S., Small, D. W., Sodt, A., Stein, T., Stück, D., Su, Y. C., Thom, A. J. W., Tsuchimochi, T., Vanovschi, V., Vogt, L., Vydrov, O., Wang, T., Watson, M. A., Wenzel, J., White, A., Williams, C. F., Yang, J., Yeganeh, S., Yost, S. R., You, Z. Q., Zhang, I. Y., Zhang, X., Zhao, Y., Brooks, B. R., Chan, G. K. L., Chipman, D. M., Cramer, C. J., Goddard, W. A., Gordon, M. S., Hehre, W. J., Klamt, A., Schaefer, H. F., Schmidt, M. W., Sherrill, C. D., Truhlar, D. G., Warshel, A., Xu, X., Aspuru-Guzik, A., Baer, R., Bell, A. T., Besley, N. A., Chai, J. D., Dreuw, A., Dunietz, B. D., Furlani, T. R., Gwaltney, S. R., Hsu, C. P., Jung, Y., Kong, J., Lambrecht, D. S., Liang, W., Ochsenfeld, C., Rassolov, V. A., Slipchenko, L. V., Subotnik, J. E., Van Voorhis, T., Herbert, J. M., Krylov, A. I., Gill, P. M. W. & Head-Gordon, M., Jan 17 2015, In : Molecular Physics. 113, 2, p. 184-215 32 p.

Research output: Contribution to journalArticle

1302 Scopus citations
2016
Open Access
238 Scopus citations
2019

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
2 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
2020

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

2015
47 Scopus citations
2012
28 Scopus citations
2017
14 Scopus citations
2013

Oxygen interactions with silica surfaces: Coupled cluster and density functional investigation and the development of a new ReaxFF potential

Kulkarni, A. D., Truhlar, D. G., Goverapet Srinivasan, S., Van Duin, A. C. T., Norman, P. & Schwartzentruber, T. E., Jan 10 2013, In : Journal of Physical Chemistry C. 117, 1, p. 258-269 12 p.

Research output: Contribution to journalArticle

35 Scopus citations
2019

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

40 Scopus citations
2020

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

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
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
2011
71 Scopus citations
2012
28 Scopus citations
2014

Chemical kinetics and mechanisms of complex systems: A perspective on recent theoretical advances

Klippenstein, S. J., Pande, V. S. & Truhlar, D. G., Jan 15 2014, In : Journal of the American Chemical Society. 136, 2, p. 528-546 19 p.

Research output: Contribution to journalReview article

135 Scopus citations
2013
15 Scopus citations
2017
3 Scopus citations
2013

Assessment and validation of density functional approximations for iron carbide and iron carbide cation

Li, R., Peverati, R., Isegawa, M. & Truhlar, D. G., Jan 10 2013, In : Journal of Physical Chemistry A. 117, 1, p. 169-173 5 p.

Research output: Contribution to journalArticle

18 Scopus citations

Including torsional anharmonicity in canonical and microcanonical reaction path calculations

Zheng, J. & Truhlar, D. G., Jul 9 2013, In : Journal of Chemical Theory and Computation. 9, 7, p. 2875-2881 7 p.

Research output: Contribution to journalArticle

19 Scopus citations
2014
12 Scopus citations
2015
17 Scopus citations

Entropic effects on the free energies of clusters in silane plasmas

Seal, P., Zheng, J. & Truhlar, D. G., May 7 2015, In : Journal of Physical Chemistry C. 119, 18, p. 10085-10101 17 p.

Research output: Contribution to journalArticle

7 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
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
2012
128 Scopus citations
2013

Calculation of the Gibbs free energy of solvation and dissociation of HCl in water via Monte Carlo simulations and continuum solvation models

McGrath, M. J., Kuo, I. F. W., Ngouana W., B. F., Ghogomu, J. N., Mundy, C. J., Marenich, A. V., Cramer, C. J., Truhlar, D. G. & Siepmann, J. I., Aug 28 2013, In : Physical Chemistry Chemical Physics. 15, 32, p. 13578-13585 8 p.

Research output: Contribution to journalArticle

20 Scopus citations
2017
Open Access
32 Scopus citations
2011

Applications and validations of the Minnesota density functionals

Zhao, Y. & Truhlar, D. G., Jan 18 2011, In : Chemical Physics Letters. 502, 1-3, p. 1-13 13 p.

Research output: Contribution to journalArticle

479 Scopus citations
2014
45 Scopus citations
2013

New pathways for formation of acids and carbonyl products in low-temperature oxidation: The Korcek decomposition of γ- ketohydroperoxides

Jalan, A., Alecu, I. M., Meana-Pañeda, R., Aguilera-Iparraguirre, J., Yang, K. R., Merchant, S. S., Truhlar, D. G. & Green, W. H., Jul 31 2013, In : Journal of the American Chemical Society. 135, 30, p. 11100-11114 15 p.

Research output: Contribution to journalArticle

83 Scopus citations
2017
14 Scopus citations
2014
405 Scopus citations
2012
82 Scopus citations
2016

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
2012
6 Scopus citations
2019

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

2017

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
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

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
27 Scopus citations
2 Scopus citations
14 Scopus citations
2020

Erratum to: Orbitals and the Interpretation of Photoelectron Spectroscopy and (e,2e) Ionization Experiments (Angewandte Chemie, (2019), 131, 36, (12460-12466), 10.1002/ange.201904609)

Truhlar, D. G., Hiberty, P. C., Shaik, S., Gordon, M. S. & Danovich, D., Jul 27 2020, In : Angewandte Chemie. 132, 31, 1 p.

Research output: Contribution to journalComment/debate

Open Access
2019
2012
47 Scopus citations
2011
38 Scopus citations