Find Research Outputs

Search concepts
Selected Filters

Publication Year

  • 2020
  • 2019
  • 2018
  • 2017
  • 2016

Author

  • Donald G Truhlar
2016

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

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
28 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

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

110 Scopus citations
1 Scopus citations
Open Access
9 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

20 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

45 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
Open Access
1 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

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
28 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

Erratum: Multiconfiguration Pair-Density Functional Theory (J. Chem. Theory Comput. (2014) 10:9 (3669-3680) 10.1021/ct500483t)

Li Manni, G., Carlson, R. K., Luo, S., Ma, D., Olsen, J., Truhlar, D. G. & Gagliardi, L., Jan 12 2016, In : Journal of Chemical Theory and Computation. 12, 1, 1 p.

Research output: Contribution to journalComment/debate

2 Scopus citations

Explicit polarization theory

Wang, Y., Mazack, M. J. M., Truhlar, D. G. & Gao, J., Mar 14 2016, Many-Body Effects and Electrostatics in Biomolecules. Pan Stanford Publishing Pte. Ltd., p. 33-63 31 p.

Research output: Chapter in Book/Report/Conference proceedingChapter

6 Scopus citations

Geometries, Binding Energies, Ionization Potentials, and Electron Affinities of Metal Clusters: Mg n 0, ± 1, n = 1-7

Duanmu, K., Roberto-Neto, O., Machado, F. B. C., Hansen, J. A., Shen, J., Piecuch, P. & Truhlar, D. G., Jun 23 2016, In : Journal of Physical Chemistry C. 120, 24, p. 13275-13286 12 p.

Research output: Contribution to journalArticle

12 Scopus citations

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

Graphene-Supported Nitrogen and Boron Rich Carbon Layer for Improved Performance of Lithium-Sulfur Batteries Due to Enhanced Chemisorption of Lithium Polysulfides

Yuan, S., Bao, J. L., Wang, L., Xia, Y., Truhlar, D. G. & Wang, Y., Mar 9 2016, In : Advanced Energy Materials. 6, 5, 1501733.

Research output: Contribution to journalArticle

111 Scopus citations

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

34 Scopus citations
Open Access
29 Scopus citations

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
Open Access
220 Scopus citations
132 Scopus citations

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

708 Scopus citations

Multiconfiguration Pair-Density Functional Theory Is as Accurate as CASPT2 for Electronic Excitation

Hoyer, C. E., Ghosh, S., Truhlar, D. G. & Gagliardi, L., Feb 4 2016, In : Journal of Physical Chemistry Letters. 7, 3, p. 586-591 6 p.

Research output: Contribution to journalArticle

42 Scopus citations

Oxidation State 10 Exists

Yu, H. S. & Truhlar, D. G., Jan 1 2016, In : Angewandte Chemie - International Edition. 55, 31, p. 9004-9006 3 p.

Research output: Contribution to journalArticle

20 Scopus citations

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
94 Scopus citations

Potential energy surface of triplet N2O2

Varga, Z., Meana-Pañeda, R., Song, G., Paukku, Y. & Truhlar, D. G., Jan 14 2016, In : Journal of Chemical Physics. 144, 2, 024310.

Research output: Contribution to journalArticle

36 Scopus citations
Open Access
15 Scopus citations

Regioselective Atomic Layer Deposition in Metal-Organic Frameworks Directed by Dispersion Interactions

Gallington, L. C., Kim, I. S., Liu, W. G., Yakovenko, A. A., Platero-Prats, A. E., Li, Z., Wang, T. C., Hupp, J. T., Farha, O. K., Truhlar, D. G., Martinson, A. B. F. & Chapman, K. W., Oct 19 2016, In : Journal of the American Chemical Society. 138, 41, p. 13513-13516 4 p.

Research output: Contribution to journalArticle

42 Scopus citations

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
Open Access
14 Scopus citations

Size-Dependent Ligand Quenching of Ferromagnetism in Co3(benzene)n+ Clusters Studied with X-ray Magnetic Circular Dichroism Spectroscopy

Akin, S. T., Zamudio-Bayer, V., Duanmu, K., Leistner, G., Hirsch, K., Bülow, C., Lawicki, A., Terasaki, A., Issendorff, B. V., Truhlar, D. G., Lau, J. T. & Duncan, M. A., Nov 17 2016, In : Journal of Physical Chemistry Letters. 7, 22, p. 4568-4575 8 p.

Research output: Contribution to journalArticle

13 Scopus citations

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

Synthetic Access to Atomically Dispersed Metals in Metal-Organic Frameworks via a Combined Atomic-Layer-Deposition-in-MOF and Metal-Exchange Approach

Klet, R. C., Wang, T. C., Fernandez, L. E., Truhlar, D. G., Hupp, J. T. & Farha, O. K., Feb 23 2016, In : Chemistry of Materials. 28, 4, p. 1213-1219 7 p.

Research output: Contribution to journalArticle

50 Scopus citations

The DQ and DQΦ electronic structure diabatization methods: Validation for general applications

Hoyer, C. E., Parker, K., Gagliardi, L. & Truhlar, D. G., May 21 2016, In : Journal of Chemical Physics. 144, 19, 194101.

Research output: Contribution to journalArticle

20 Scopus citations

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
19 Scopus citations
2017

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

34 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

9 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

78 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

42 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

33 Scopus citations
22 Scopus citations