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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ANT 2023: A program for adiabatic and nonadiabatic trajectories
Shu, Y., Zhang, L. & Truhlar, D. G., Mar 2024, In: Computer Physics Communications. 296, 109021.Research output: Contribution to journal › Article › peer-review
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Minimum-Energy Conical Intersections by Compressed Multistate Pair-Density Functional Theory
Calio, P. B., Hermes, M. R., Bao, J. J., Galván, I. F., Lindh, R., Truhlar, D. G. & Gagliardi, L., Mar 7 2024, In: Journal of Physical Chemistry A. 128, 9, p. 1698-1706 9 p.Research output: Contribution to journal › Article › peer-review
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Modeling Multi-Step Organic Reactions: Can Density Functional Theory Deliver Misleading Chemistry?
Li, H., Mansoori Kermani, M., Ottochian, A., Crescenzi, O., Janesko, B. G., Truhlar, D. G., Scalmani, G., Frisch, M. J., Ciofini, I. & Adamo, C., Mar 13 2024, In: Journal of the American Chemical Society. 146, 10, p. 6721-6732 12 p.Research output: Contribution to journal › Article › peer-review
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Parametrically Managed Activation Functions for Improved Global Potential Energy Surfaces for Six Coupled 5A′ States and Fourteen Coupled 3A′ States of O + O2
Shu, Y., Akher, F. B., Guo, H. & Truhlar, D. G., Feb 22 2024, In: Journal of Physical Chemistry A. 128, 7, p. 1207-1217 11 p.Research output: Contribution to journal › Article › peer-review
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Polyrate 2023: A computer program for the calculation of chemical reaction rates for polyatomics. New version announcement
Meana Paneda, R., Zheng, J., Bao, J. L., Zhang, S., Lynch, B. J., Corchado, J. C., Chuang, Y. Y., Fast, P. L., Hu, W. P., Liu, Y. P., Lynch, G. C., Nguyen, K. A., Jackels, C. F., Fernández-Ramos, A., Ellingson, B. A., Melissas, V. S., Villà, J., Rossi, I., Coitiño, E. L., Pu, J., & 8 others , Jan 2024, In: Computer Physics Communications. 294, 108933.Research output: Contribution to journal › Article › peer-review
Datasets
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ANT 2023: A Program for Adiabatic and Nonadiabatic Trajectories
Shu, Y., Zhang, L., Zheng, J., Li, Z. H., Jasper, A. W., Bonhommeau, D. A., Valero, R., Meana-Pañeda, R., Mielke, S. L., Varga, Z. & Truhlar, D. G., ZENODO, Apr 7 2023
DOI: 10.5281/zenodo.7807407, https://zenodo.org/record/7807407
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, Aug 4 2023
DOI: 10.5281/zenodo.8213313, https://zenodo.org/record/8213313
Dataset
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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.6596227, https://zenodo.org/record/6596227
Dataset
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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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SHARC-MN v2.0
Shu, Y., Zhang, L. & Truhlar, D. G., ZENODO, Apr 11 2023
DOI: 10.5281/zenodo.7818894, https://zenodo.org/record/7818894
Dataset