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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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Predictive Hierarchical Modeling of Chemical Separations
Siepmann, I., Cramer, C., Gagliardi, L., Truhlar, D. G. & Tsapatsis, M.
9/1/12 → 8/31/22
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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NIST SURF Application University of Minnesota - Michlell
USDOC NATL INST OF STANDARDS AND TECH (N
5/1/18 → 9/30/18
Project: Research project
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Nonadiabatic Molecular Dynamics by Multiconfiguration Pair-Density Functional Theory
Calio, P. B., Truhlar, D. G. & Gagliardi, L., Feb 8 2022, In: Journal of Chemical Theory and Computation. 18, 2, p. 614-622 9 p.Research output: Contribution to journal › Article › peer-review
1 Scopus citations -
Zero-Field Splitting Calculations by Multiconfiguration Pair-Density Functional Theory
Wu, D., Zhou, C., Bao, J., Gagliardi, L. & Truhlar, D. G., Apr 12 2022, In: Journal of Chemical Theory and Computation. 18, 4, p. 2199-2207 9 p.Research output: Contribution to journal › Article › peer-review
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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., 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
3 Scopus citations -
Beyond Radical Rebound: Methane Oxidation to Methanol Catalyzed by Iron Species in Metal-Organic Framework Nodes
Simons, M. C., Prinslow, S. D., Babucci, M., Hoffman, A. S., Hong, J., Vitillo, J. G., Bare, S. R., Gates, B. C., Lu, C. C., Gagliardi, L. & Bhan, A., Aug 11 2021, In: Journal of the American Chemical Society. 143, 31, p. 12165-12174 10 p.Research output: Contribution to journal › Article › peer-review
9 Scopus citations -
Calculation of the Zeeman Effect for Transition-Metal Complexes by Multiconfiguration Pair-Density Functional Theory
Zhou, C., Wu, D., Gagliardi, L. & Truhlar, D. G., Aug 10 2021, In: Journal of Chemical Theory and Computation. 17, 8, p. 5050-5063 14 p.Research output: Contribution to journal › Article › peer-review
2 Scopus citations