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Laura Gagliardi

1993 …2021

Research output per year

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Projects

Multiconfiguration Pair-Density Functional Theory for Magnetic Systems

Gagliardi, L. & Truhlar, D. G.

USDOD AIR FORCE

1/22/20 → 4/20/20

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

    • 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

    • Predictive Hierarchical Modeling of Chemical Separations

    Siepmann, I., Cramer, C., Gagliardi, L., Truhlar, D. G. & Tsapatsis, M.

    9/1/12 → 8/31/20

    Project: Research project

    Research Output

    Actinide 2-metallabiphenylenes that satisfy Hückel’s rule

    Pagano, J. K., Xie, J., Erickson, K. A., Cope, S. K., Scott, B. L., Wu, R., Waterman, R., Morris, D. E., Yang, P., Gagliardi, L. & Kiplinger, J. L., Feb 27 2020, In : Nature. 578, 7796, p. 563-567 5 p.

    Research output: Contribution to journal › Article

    • Boosting Photoelectric Conductivity in Porphyrin-Based MOFs Incorporating C60

    Pratik, S. M., Gagliardi, L. & Cramer, C. J., Jan 23 2020, In : Journal of Physical Chemistry C. 124, 3, p. 1878-1887 10 p.

    Research output: Contribution to journal › Article

    • Effects of Covalency on Anionic Redox Chemistry in Semiquinoid-Based Metal-Organic Frameworks

    Ziebel, M. E., Gaggioli, C. A., Turkiewicz, A. B., Ryu, W., Gagliardi, L. & Long, J. R., Feb 5 2020, In : Journal of the American Chemical Society. 142, 5, p. 2653-2664 12 p.

    Research output: Contribution to journal › Article

    • Periodic Electronic Structure Calculations with the Density Matrix Embedding Theory

    Pham, H. Q., Hermes, M. R. & Gagliardi, L., Jan 14 2020, In : Journal of Chemical Theory and Computation. 16, 1, p. 130-140 11 p.

    Research output: Contribution to journal › Article

    • Scaling exchange and correlation in the on-top density functional of multiconfiguration pair-density functional theory: effect on electronic excitation energies and bond energies

    Presti, D., Kadlec, J., Truhlar, D. G. & Gagliardi, L., Feb 1 2020, In : Theoretical Chemistry Accounts. 139, 2, 30.

    Research output: Contribution to journal › Article

    • 1 Scopus citations