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Laura Gagliardi

1993 …2021

Fingerprint The Fingerprint is created by mining the titles and abstracts of the person's research outputs and projects/funding awards to create an index of weighted terms from discipline-specific thesauri.

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Metals Chemical Compounds
Density functional theory Chemical Compounds
Molecules Chemical Compounds
Uranium Chemical Compounds
Ground state Chemical Compounds
Electronic structure Chemical Compounds
Actinoid Series Elements Chemical Compounds
Ligands Chemical Compounds

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Projects 2009 2021

Actinide Center of Excellence (ACE)

Gagliardi, L.

University of Notre Dame

10/1/17 → 9/30/18

Project: Research project

Actinoid Series Elements

Predictive Hierarchical Modeling of Chemical Separations (Phase 2)

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

U.S. Department of Energy

9/1/17 → 8/31/21

Project: Research project › Research

Multiconfigurational Pair-Density Functional Theory for

Gagliardi, L.

USDOD AIR FORCE

7/15/16 → 7/14/19

Project: Research project

Density functional theory
Charge transfer

Multi-Configuration Pair-Density Functional Theory

Gagliardi, L. & Truhlar, D. G.

National Science Foundation

7/1/15 → 6/30/18

Project: Research project

Density functional theory

Energy Frontier Research Center For Inorganometallic Catalyst Design (DE-SC0012702)

Gagliardi, L., Cramer, C. J., Lu, C. C., Penn, L., Stein, A. & Truhlar, D. G.

U.S. Department of Energy

8/1/14 → 7/31/18

Project: Research project

Catalysts

Research Output 1993 2018

Active Space Dependence in Multiconfiguration Pair-Density Functional Theory

Sharma, P., Truhlar, D. G. & Gagliardi, L. Feb 13 2018 In : Journal of Chemical Theory and Computation. 14, 2, p. 660-669 10 p.

Research output: Contribution to journal › Article

Density functional theory
density functional theory
Carrier concentration
functionals
Molecules

Analytic Gradients for Complete Active Space Pair-Density Functional Theory

Sand, A. M., Hoyer, C. E., Sharkas, K., Kidder, K. M., Lindh, R., Truhlar, D. G. & Gagliardi, L. Jan 9 2018 In : Journal of Chemical Theory and Computation. 14, 1, p. 126-138 13 p.

Research output: Contribution to journal › Article

Wave functions
Density functional theory
wave functions
density functional theory
gradients

Automatic Selection of an Active Space for Calculating Electronic Excitation Spectra by MS-CASPT2 or MC-PDFT

Bao, J. J., Dong, S. S., Gagliardi, L. & Truhlar, D. G. Apr 10 2018 In : Journal of Chemical Theory and Computation. 14, 4, p. 2017-2025 9 p.

Research output: Contribution to journal › Article

Density functional theory
density functional theory
electronics
excitation
Excitation energy

Can Density Matrix Embedding Theory with the Complete Activate Space Self-Consistent Field Solver Describe Single and Double Bond Breaking in Molecular Systems?

Pham, H. Q., Bernales, V. & Gagliardi, L. Apr 10 2018 In : Journal of Chemical Theory and Computation. 14, 4, p. 1960-1968 9 p.

Research output: Contribution to journal › Article

embedding
self consistent fields
Wave functions
dissociation
performance tests

Catalytic descriptors and electronic properties of single-site catalysts for ethene dimerization to 1-butene

Pellizzeri, S., Barona, M., Bernales, V., Miró, P., Liao, P., Gagliardi, L., Snurr, R. Q. & Getman, R. B. Jan 1 2018 (Accepted/In press) In : Catalysis Today.

Research output: Contribution to journal › Article

Dimerization
Butenes
Electronic properties
Metals
Transition metals