Donald G Truhlar

Regents Professor, Chemistry (Twin Cities)
Inorganometallic Catalyst Design Center
Deputy Director, Nanoporous Materials Genome Center

https://sandbox.orcid.org/0000-0002-7742-7294

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5 Active
25 Finished

Multiconfiguration Pair-Density Functional Theory for Magnetic Systems
Gagliardi, L. & Truhlar, D. G.
USDOD AIR FORCE
9/15/20 → 9/14/24
Project: Research project
Multi-configuration pair-density functional theory for c
Gagliardi, L. & Truhlar, D. G.
National Science Foundation
8/1/18 → 7/31/21
Project: Research project
NMGC: Nanoporous Materials Genome: Methods and Software to Optimize Gas Storage, Separations, and Catalysis (Phase 2)
Siepmann, I., Cramer, C., Gagliardi, L., Truhlar, D. G., Tsapatsis, M. & Goodpaster, J. D.
United States Department of Energy
9/1/17 → 8/31/21
Project: Research project
Nonadiabatic Photochemistry
Truhlar, D. G.
University of New Mexico
4/15/16 → 4/14/21
Project: Research project
Predictive Hierarchical Modeling of Chemical Separations
Siepmann, I., Cramer, C., Gagliardi, L., Truhlar, D. G. & Tsapatsis, M.
9/1/12 → 8/31/21
Project: Research project

1227 Article
89 Comment/debate
33 Review article
11 Chapter
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Chapter 8: Semiclassical Multidimensional Tunnelling Calculations
Truhlar, D. G., 2021, Tunnelling in Molecules: Nuclear Quantum Effects from Bio to Physical Chemistry. Kastner, J. & Kozuch, S. (eds.). 18 ed. Royal Society of Chemistry, p. 261-282 22 p. (RSC Theoretical and Computational Chemistry Series; vol. 2021-January, no. 18).
Research output: Chapter in Book/Report/Conference proceeding › Chapter
Erratum: Dual Lithiophilic Structure for Uniform Li Deposition (ACS Appl. Mater. Interfaces (2019) 11:11 (10616−10623) DOI: 10.1021/acsami.8b19654)
Yuan, S., Bao, J. L., Li, C., Xia, Y., Truhlar, D. G. & Wang, Y., 2021, (Accepted/In press) In: ACS Applied Materials and Interfaces.
Research output: Contribution to journal › Comment/debate › peer-review

Open Access
Permutationally Restrained Diabatization by Machine Intelligence
Shu, Y., Varga, Z., Sampaio De Oliveira-Filho, A. G. & Truhlar, D. G., 2021, (Accepted/In press) In: Journal of Chemical Theory and Computation.
Research output: Contribution to journal › Article › peer-review
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 journal › Article › peer-review

Open Access
A New Mixing of Nonlocal Exchange and Nonlocal Correlation with Multiconfiguration Pair-Density Functional Theory
Pandharkar, R., Hermes, M. R., Truhlar, D. G. & Gagliardi, L., Dec 3 2020, In: Journal of Physical Chemistry Letters. 11, 23, p. 10158-10163 6 p.
Research output: Contribution to journal › Article › peer-review