Projects per year
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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 → 6/30/23
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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Influence of 1-Butene Adsorption on the Dimerization Activity of Single Metal Cations on UiO-66 Nodes
Löbbert, L., Chheda, S., Zheng, J., Khetrapal, N., Schmid, J., Zhao, R., Gaggioli, C. A., Camaioni, D. M., Bermejo-Deval, R., Gutiérrez, O. Y., Liu, Y., Siepmann, J. I., Neurock, M., Gagliardi, L. & Lercher, J. A., Jan 18 2023, In: Journal of the American Chemical Society. 145, 2, p. 1407-1422 16 p.Research output: Contribution to journal › Article › peer-review
1 Scopus citations -
Monte Carlo Simulations of Water Adsorption in Aluminum Oxide Rod-Based Metal-Organic Frameworks
Chheda, S., Jeong, W. S., Hanikel, N., Gagliardi, L. & Siepmann, J. I., Apr 27 2023, In: Journal of Physical Chemistry C. 127, 16, p. 7837-7851 15 p.Research output: Contribution to journal › Article › peer-review
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Structure and Site Evolution of Framework Ni Species in MIL-127 MOFs for Propylene Oligomerization Catalysis
Yeh, B., Chheda, S., Prinslow, S. D., Hoffman, A. S., Hong, J., Perez-Aguilar, J. E., Bare, S. R., Lu, C. C., Gagliardi, L. & Bhan, A., Feb 15 2023, In: Journal of the American Chemical Society. 145, 6, p. 3408-3418 11 p.Research output: Contribution to journal › Article › peer-review
1 Scopus citations -
Analytic gradients for compressed multistate pair-density functional theory
Bao, J. J., Hermes, M. R., Scott, T. R., Sand, A. M., Lindh, R., Gagliardi, L. & Truhlar, D. G., 2022, In: Molecular Physics. 120, 19-20, e2110534.Research output: Contribution to journal › Article › peer-review
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DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science
Teale, A. M., Helgaker, T., Savin, A., Adamo, C., Aradi, B., Arbuznikov, A. V., Ayers, P. W., Baerends, E. J., Barone, V., Calaminici, P., Cancès, E., Carter, E. A., Chattaraj, P. K., Chermette, H., Ciofini, I., Crawford, T. D., De Proft, F., Dobson, J. F., Draxl, C., Frauenheim, T., & 50 others , Aug 10 2022, In: Physical Chemistry Chemical Physics. 24, 47, p. 28700-28781 82 p.Research output: Contribution to journal › Article › peer-review
Open Access14 Scopus citations