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  • Donald G Truhlar

A benchmark test suite for proton transfer energies and its use to test electronic structure model chemistries

Nachimuthu, S., Gao, J. & Truhlar, D. G., May 25 2012, In : Chemical Physics. 400, p. 8-12 5 p.

Research output: Contribution to journalArticle

32 Scopus citations
6 Scopus citations
38 Scopus citations

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
4 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

Adsorption on Fe-MOF-74 for C1-C3 hydrocarbon separation

Verma, P., Xu, X. & Truhlar, D. G., Jun 20 2013, In : Journal of Physical Chemistry C. 117, 24, p. 12648-12660 13 p.

Research output: Contribution to journalArticle

75 Scopus citations

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

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

Anchor points reactive potential for bond-breaking reactions

Yang, K. R., Xu, X. & Truhlar, D. G., Mar 11 2014, In : Journal of Chemical Theory and Computation. 10, 3, p. 924-933 10 p.

Research output: Contribution to journalArticle

10 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
219 Scopus citations
85 Scopus citations

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

A product branching ratio controlled by vibrational adiabaticity and variational effects: Kinetics of the H + trans-N 2H 2 reactions

Zheng, J., Rocha, R. J., Pelegrini, M., Ferrão, L. F. A., Carvalho, E. F. V., Roberto-Neto, O., MacHado, F. B. C. & Truhlar, D. G., May 14 2012, In : Journal of Chemical Physics. 136, 18, 184310.

Research output: Contribution to journalArticle

14 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

Are molecular orbitals delocalized?

Truhlar, D. G., Jun 1 2012, In : Journal of Chemical Education. 89, 5, p. 573-574 2 p.

Research output: Contribution to journalArticle

17 Scopus citations

Army ants tunneling for classical simulations

Zheng, J., Xu, X., Meana-Pañeda, R. & Truhlar, D. G., May 1 2014, In : Chemical Science. 5, 5, p. 2091-2099 9 p.

Research output: Contribution to journalArticle

16 Scopus citations
6 Scopus citations
41 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 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

Assessment and validation of the electrostatically embedded many-body expansion for metal-ligand bonding

Hua, D., Leverentz, H. R., Ambrose, E. A. & Truhlar, D. G., Feb 8 2011, In : Journal of Chemical Theory and Computation. 7, 2, p. 251-255 5 p.

Research output: Contribution to journalArticle

7 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
10 Scopus citations

Atomic oxygen recombination at surface defects on reconstructed (0001) α-Quartz exposed to atomic and molecular oxygen

Meana Paneda, R., Paukku, Y., Duanmu, K., Norman, P., Schwartzentruber, T. E. & Truhlar, D. G., Apr 30 2015, In : Journal of Physical Chemistry C. 119, 17, p. 9287-9301 15 p.

Research output: Contribution to journalArticle

11 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

B2N2O4: Prediction of a Magnetic Ground State for a Light Main-Group Molecule

Varga, Z. & Truhlar, D. G., Sep 8 2015, In : Inorganic chemistry. 54, 17, p. 8552-8559 8 p.

Research output: Contribution to journalArticle

1 Scopus citations
Open Access
11 Scopus citations
25 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

Benchmark database for ylidic bond dissociation energies and its use for assessments of electronic structure methods

Zhao, Y., Ng, H. T., Peverati, R. & Truhlar, D. G., Aug 14 2012, In : Journal of Chemical Theory and Computation. 8, 8, p. 2824-2834 11 p.

Research output: Contribution to journalArticle

48 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
28 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

Bulk properties of transition metals: A challenge for the design of universal density functionals

Janthon, P., Luo, S., Kozlov, S. M., Viñes, F., Limtrakul, J., Truhlar, D. G. & Illas, F., Sep 9 2014, In : Journal of Chemical Theory and Computation. 10, 9, p. 3832-3839 8 p.

Research output: Contribution to journalArticle

131 Scopus citations