Projects per year
Personal profile
Expertise related to UN Sustainable Development Goals
In 2015, UN member states agreed to 17 global Sustainable Development Goals (SDGs) to end poverty, protect the planet and ensure prosperity for all. This person’s work contributes towards the following SDG(s):
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Collaborations and top research areas from the last five years
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Spectroscopic Measurements for Recombination Modeling in High-Enthalpy Expanding Flows
Schwartzentruber, T. E., Candler, G. V. & Truhlar, D. G.
CALIFORNIA INSTITUTE OF TECHNOLOGY, USDOD AIR FORCE
9/1/23 → 8/31/24
Project: Research project
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Catalyst Design for Decarbonization Center (CD4DC)
UNIVERSITY OF CHICAGO, U.S. DEPARTMENT OF ENERGY (USDOE)
8/1/22 → 7/31/24
Project: Research project
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Multiconfiguration Pair-Density Functional Theory for Spectroscopy and Photochemistry
UNIVERSITY OF CHICAGO, THE NATIONAL SCIENCE FOUNDATION
8/1/21 → 7/31/24
Project: Research project
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Multiconfiguration Pair-Density Functional Theory for Spectroscopy and Photochemistry
Gagliardi, L. & Truhlar, D. G.
8/1/21 → 7/31/24
Project: Research project
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Multiconfiguration Pair-Density Functional Theory for Magnetic Systems
9/15/20 → 9/14/24
Project: Research project
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PotLib 2023: New version of a potential energy surface library for chemical systems
Shu, Y., Varga, Z., Jasper, A., Espinosa-Garcia, J., Corchado, J. C. & Truhlar, D. G., Jan 2024, In: Computer Physics Communications. 294, 108937.Research output: Contribution to journal › Article › peer-review
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An Accurate Density Coherence Functional for Hybrid Multiconfiguration Density Coherence Functional Theory
Zhang, D. & Truhlar, D. G., Oct 10 2023, In: Journal of Chemical Theory and Computation. 19, 19, p. 6551-6556 6 p.Research output: Contribution to journal › Article › peer-review
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Barrier Heights for Diels-Alder Transition States Leading to Pentacyclic Adducts: A Benchmark Study of Crowded, Strained Transition States of Large Molecules
Kermani, M. M., Li, H., Ottochian, A., Crescenzi, O., Janesko, B. G., Scalmani, G., Frisch, M. J., Ciofini, I., Adamo, C. & Truhlar, D. G., Jul 27 2023, In: Journal of Physical Chemistry Letters. 14, 29, p. 6522-6531 10 p.Research output: Contribution to journal › Article › peer-review
1 Scopus citations -
Bioinspired Cu(II) Defect Sites in ZIF-8 for Selective Methane Oxidation
Yang, Y., Kanchanakungwankul, S., Bhaumik, S., Ma, Q., Ahn, S., Truhlar, D. G. & Hupp, J. T., Oct 11 2023, In: Journal of the American Chemical Society. 145, 40, p. 22019-22030 12 p.Research output: Contribution to journal › Article › peer-review
1 Scopus citations -
Chemical Bonding in Isoelectronic NdO2 and SmO22+
Ning, J. & Truhlar, D. G., Mar 16 2023, In: Journal of Physical Chemistry A. 127, 10, p. 2295-2305 11 p.Research output: Contribution to journal › Article › peer-review
Datasets
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geometries and output files for CMS-PDFT gradient paper
Bao, J., Hermes, M. R., Scott, T. R., Sand, A. M., Lindh, R., Gagliardi, L. & Truhlar, D. G., ZENODO, May 30 2022
DOI: 10.5281/zenodo.7020288, https://zenodo.org/record/7020288
Dataset
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SHARC3.0: Surface Hopping Including Arbitrary Couplings – Program Package for Non-Adiabatic Dynamics
Mai, S., Avagliano, D., Heindl, M., Marquetand, P., Menger, M. F. S. J., Oppel, M., Plasser, F., Polonius, S., Ruckenbauer, M., Shu, Y., Truhlar, D. G., Zhang, L., Zobel, P. & González, L., ZENODO, Apr 14 2023
DOI: 10.5281/zenodo.7828641, https://zenodo.org/record/7828641
Dataset
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SHARC-MN v3.0
Shu, Y., Zhang, L. & Truhlar, D. G., ZENODO, Dec 10 2023
DOI: 10.5281/zenodo.10344984, https://zenodo.org10344984
Dataset
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MOPAC 5.022mn
Stewart, J. J. P., Fiedlet, L. J., Zheng, J., Rossi, I., Hu, W., Lynch, G. C., Liu, Y., Zhang, P., Chuang, Y., Pu, J., Li, J., Fast, P. L., Cramer, C. J., Gao, J. & Truhlar, D. G., ZENODO, Jul 16 2023
DOI: 10.5281/zenodo.8153079, https://zenodo.org/record/8153079
Dataset
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Polyrate 2023: A Computer Program for the Calculation of Chemical Reaction Rates for Polyatomics.
Meana-Pañeda, R., Zheng, J., Bao, J. L., Zhang, S., Lynch, B. J., Corchado, J. C., Chuang, Y., Fast, P. L., Hu, W., Liu, Y., Lynch, G. C., Nguyen, K. A., Jackels, C. F., Fernandez Ramos, A., Ellingson, B. A., Melissas, V. S., Villà, J., Rossi, I., Coitiño, E. L., Pu, J., Albu, T. V., Zhang, R. M., Xu, X., Ratkiewicz, A., Steckler, R., Garrett, B. C., Isaacson, A. D. & Truhlar, D. G., ZENODO, Sep 1 2023
DOI: 10.5281/zenodo.8309384, https://zenodo.org/record/8309384
Dataset