Projects per year
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Expertise related to UN Sustainable Devlopment 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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Dive into the research topics where Donald G Truhlar is active. These topic labels come from the works of this person. Together they form a unique fingerprint.
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Multiconfiguration Pair-Density Functional Theory for Magnetic Systems
Gagliardi, L. & Truhlar, D. G.
9/15/20 → 9/14/21
Project: Research project
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Multi-configuration pair-density functional theory for c
Gagliardi, L. & Truhlar, D. G.
8/1/18 → 7/31/21
Project: Research project
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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
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Analytic gradients for multiconfiguration pair-density functional theory with density fitting: Development and application to geometry optimization in the ground and excited states
Scott, T. R., Oakley, M. S., Hermes, M. R., Sand, A. M., Lindh, R., Truhlar, D. G. & Gagliardi, L., Feb 21 2021, In: Journal of Chemical Physics. 154, 7, 074108.Research output: Contribution to journal › Article › peer-review
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Anionic Oxygen Redox in the High-Lithium Material Li8SnO6
Luo, N., Hou, Z., Zheng, C., Zhang, Y., Stein, A., Huang, S. & Truhlar, D. G., Feb 9 2021, In: Chemistry of Materials. 33, 3, p. 834-844 11 p.Research output: Contribution to journal › Article › peer-review
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Atmospheric Kinetics: Bimolecular Reactions of Carbonyl Oxide by a Triple-Level Strategy
Long, B., Wang, Y., Xia, Y., He, X., Bao, J. L. & Truhlar, D. G., Jun 9 2021, In: Journal of the American Chemical Society. 143, 22, p. 8402-8413 12 p.Research output: Contribution to journal › Article › peer-review
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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
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Direct coherent switching with decay of mixing for intersystem crossing dynamics of thioformaldehyde: The effect of decoherence
Zhang, L., Shu, Y., Sun, S. & Truhlar, D. G., Mar 7 2021, In: Journal of Chemical Physics. 154, 9, 094310.Research output: Contribution to journal › Article › peer-review