Projects per year
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.
- 13 Similar Profiles
Metals
Chemical Compounds
Density functional theory
Chemical Compounds
Molecules
Chemical Compounds
density functional theory
Physics & Astronomy
Electronic structure
Chemical Compounds
Actinoid Series Elements
Chemical Compounds
Uranium
Chemical Compounds
Ground state
Chemical Compounds
Network
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Projects 2009 2021
Multi-configuration pair-density functional theory for c
Gagliardi, L. & Truhlar, D. G.
8/1/18 → 7/31/21
Project: Research project
Density functional theory
Large scale systems
Actinoid Series Elements
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
Functional materials
Electronic structure
Learning systems
Experiments
Density functional theory
Charge transfer
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 1993 2019
2
Citations
(Scopus)
A Multireference Ab Initio Study of the Diradical Isomers of Pyrazine
Scott, T., Nieman, R., Luxon, A., Zhang, B., Lischka, H., Gagliardi, L. & Parish, C. A., Mar 14 2019, In : Journal of Physical Chemistry A. 123, 10, p. 2049-2057 9 p.Research output: Contribution to journal › Article
Pyrazines
pyrazines
Isomers
isomers
orbitals
A semiempirical effective Hamiltonian based approach for analyzing excited state wave functions and computing excited state absorption spectra using real-time dynamics
Ghosh, S., Asher, J. C., Gagliardi, L., Cramer, C. J. & Govind, N., Mar 14 2019, In : Journal of Chemical Physics. 150, 10, 104103.Research output: Contribution to journal › Article
Open Access
Hamiltonians
Wave functions
Excited states
Absorption spectra
wave functions
1
Citation
(Scopus)
Assessment of MC-PDFT Excitation Energies for a Set of QM/MM Models of Rhodopsins
Marín, M. D. C., De Vico, L., Dong, S., Gagliardi, L., Truhlar, D. G. & Olivucci, M., Mar 12 2019, In : Journal of Chemical Theory and Computation. 15, 3, p. 1915-1923 9 p.Research output: Contribution to journal › Article
Rhodopsin
Excitation energy
Density functional theory
Chromophores
density functional theory
Beyond Density Functional Theory: The Multiconfigurational Approach to Model Heterogeneous Catalysis
Gaggioli, C. A., Stoneburner, S. J., Cramer, C. & Gagliardi, L., Sep 6 2019, In : ACS Catalysis. 9, 9, p. 8481-8502 22 p.Research output: Contribution to journal › Review article
Catalysis
Density functional theory
Electronic structure
Transition metals
Shells (structures)
6
Citations
(Scopus)
Bimetallic nickel-lutetium complexes: tuning the properties and catalytic hydrogenation activity of the Ni site by varying the Lu coordination environment
Ramirez, B. L., Sharma, P., Eisenhart, R. J., Gagliardi, L. & Lu, C. C., Jan 1 2019, In : Chemical Science. 10, 11, p. 3375-3384 10 p.Research output: Contribution to journal › Article
Open Access
Lutetium
Styrene
Nickel
Catalyst supports
Cyclic voltammetry