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.
- 14 Similar Profiles
Metals
Chemical Compounds
Density functional theory
Chemical Compounds
Molecules
Chemical Compounds
density functional theory
Physics & Astronomy
Actinoid Series Elements
Chemical Compounds
Electronic structure
Chemical Compounds
Uranium
Chemical Compounds
Ground state
Chemical Compounds
Network
Recent external collaboration on country level. Dive into details by clicking on the dots.
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
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
Multiconfigurational Quantum Chemical Study of Molecules
United States Department of Energy
9/15/09 → 1/31/20
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. & 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
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., Jan 1 2019, (Accepted/In press) In : ACS Catalysis. p. 8481-8502 22 p.Research output: Contribution to journal › Article
Catalysis
Density functional theory
Electronic structure
Transition metals
Shells (structures)
5
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., Sharma, P., Eisenhart, R., 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