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Projects 1999 2021

Functional materials
Electronic structure
Learning systems
Experiments

Nonadiabatic Photochemistry

Truhlar, D. G.

University of New Mexico

4/15/164/14/19

Project: Research project

Photochemical reactions
Functional materials
Electronic structure
Learning systems
Experiments

Research Output 1968 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 journalArticle

Density functional theory
density functional theory
Carrier concentration
functionals
Molecules
1 Citations

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 journalArticle

Wave functions
Density functional theory
wave functions
density functional theory
gradients
1 Citations
Density functional theory
density functional theory
electronics
excitation
Excitation energy

Cerium Metal-Organic Framework for Photocatalysis

Wu, X. P., Gagliardi, L. & Truhlar, D. G. Jun 27 2018 In : Journal of the American Chemical Society. 140, 25, p. 7904-7912 9 p.

Research output: Contribution to journalArticle

Cerium
Photocatalysis
Metals
Charge transfer
Ligands
1 Citations
Electric autotransformers
topology
protons
metals
field theory (physics)