Laura Gagliardi

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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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1 Active
14 Finished

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
Multi-configuration pair-density functional theory for c
Gagliardi, L. & Truhlar, D. G.
National Science Foundation
8/1/18 → 7/31/21
Project: Research project
NIST SURF Application University of Minnesota - Michlell
Gagliardi, L.
USDOC NATL INST OF STANDARDS AND TECH (N
5/1/18 → 9/30/18
Project: Research project
Actinide Center of Excellence (ACE)
Gagliardi, L.
University of Notre Dame
10/1/17 → 9/30/20
Project: Research project
NMGC: Nanoporous Materials Genome: Methods and Software to Optimize Gas Storage, Separations, and Catalysis (Phase 2)
Siepmann, I., Cramer, C., Gagliardi, L., Truhlar, D. G., Tsapatsis, M. & Goodpaster, J. D.
United States Department of Energy
9/1/17 → 8/31/21
Project: Research project

393 Article
19 Comment/debate
14 Review article
3 Conference contribution
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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
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
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 othersFromager, E., Fuentealba, P., Gagliardi, L., Galli, G., Gao, J., Geerlings, P., Gidopoulos, N., Gill, P. M. W., Gori-Giorgi, P., Görling, A., Gould, T., Grimme, S., Gritsenko, O., Jensen, H. J. A., Johnson, E. R., Jones, R. O., Kaupp, M., Köster, A. M., Kronik, L., Krylov, A. I., Kvaal, S., Laestadius, A., Levy, M., Lewin, M., Liu, S., Loos, P. F., Maitra, N. T., Neese, F., Perdew, J. P., Pernal, K., Pernot, P., Piecuch, P., Rebolini, E., Reining, L., Romaniello, P., Ruzsinszky, A., Salahub, D. R., Scheffler, M., Schwerdtfeger, P., Staroverov, V. N., Sun, J., Tellgren, E., Tozer, D. J., Trickey, S. B., Ullrich, C. A., Vela, A., Vignale, G., Wesolowski, T. A., Xu, X. & Yang, W., Aug 10 2022, In: Physical Chemistry Chemical Physics. 24, 47, p. 28700-28781 82 p.
Research output: Contribution to journal › Article › peer-review

Open Access
14 Scopus citations

Supplementary Data for "Influence of First And Second Coordination Environment on Structural Fe(II) Sites in MIL-101 for C-H Bond Activation in Methane"
Vitillo, J. G., Lu, C. C., Cramer, C., Bhan, A. & Gagliardi, L., ZENODO, 2020
DOI: 10.5281/zenodo.4256607, https://zenodo.org/record/4256607
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Laura Gagliardi

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Expertise related to UN Sustainable Development Goals

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Predictive Hierarchical Modeling of Chemical Separations

Multi-configuration pair-density functional theory for c

NIST SURF Application University of Minnesota - Michlell

Actinide Center of Excellence (ACE)

NMGC: Nanoporous Materials Genome: Methods and Software to Optimize Gas Storage, Separations, and Catalysis (Phase 2)

Influence of 1-Butene Adsorption on the Dimerization Activity of Single Metal Cations on UiO-66 Nodes

Monte Carlo Simulations of Water Adsorption in Aluminum Oxide Rod-Based Metal-Organic Frameworks

Structure and Site Evolution of Framework Ni Species in MIL-127 MOFs for Propylene Oligomerization Catalysis

Analytic gradients for compressed multistate pair-density functional theory

DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science

Supplementary Data for "Influence of First And Second Coordination Environment on Structural Fe(II) Sites in MIL-101 for C-H Bond Activation in Methane"

Laura Gagliardi

Personal profile

Expertise related to UN Sustainable Development Goals

Fingerprint

Network

Projects

Research output

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