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Potential energy surfaces Chemical Compounds
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Projects 1999 2021

Density functional theory
Large scale systems

Nonadiabatic Photochemistry

Truhlar, D. G.

University of New Mexico

4/15/164/14/20

Project: Research project

Photochemical reactions
Density functional theory

Research Output 1968 2019

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 journalArticle

Rhodopsin
Excitation energy
Density functional theory
Chromophores
density functional theory
Open Access
Physical chemistry
Potential energy surfaces
physical chemistry
electronic spectra
Physics
3 Citations (Scopus)

Density matrix renormalization group pair-density functional theory (DMRG-PDFT): Singlet-triplet gaps in polyacenes and polyacetylenes

Sharma, P., Bernales, V., Knecht, S., Truhlar, D. G. & Gagliardi, L., Jan 1 2019, In : Chemical Science. 10, 6, p. 1716-1723 8 p.

Research output: Contribution to journalArticle

Polyacetylenes
Aromatic polymers
Density functional theory
Wave functions

Dispersion Forces: Neither Fluctuating Nor Dispersing

Truhlar, D. G., Aug 13 2019, In : Journal of Chemical Education. 96, 8, p. 1671-1675 5 p.

Research output: Contribution to journalArticle

mechanic
chemistry
Molecular mechanics
Quantum theory
time
2 Citations (Scopus)

Dual Lithiophilic Structure for Uniform Li Deposition

Yuan, S., Bao, J. L., Li, C., Xia, Y., Truhlar, D. G. & Wang, Y., Mar 20 2019, In : ACS Applied Materials and Interfaces. 11, 11, p. 10616-10623 8 p.

Research output: Contribution to journalArticle

Metals
Binding energy
Nucleation
Dendrites (metallography)
Lithium