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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.

  • 12 Similar Profiles
Potential energy surfaces Chemical Compounds
potential energy Physics & Astronomy
Density functional theory Chemical Compounds
Solvation Chemical Compounds
Rate constants Chemical Compounds
Molecules Chemical Compounds
energy Physics & Astronomy
functionals Physics & Astronomy

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Projects 1999 2021

Research Output 1968 2019

Accurate Binding Energies for Lithium Polysulfides and Assessment of Density Functionals for Lithium-Sulfur Battery Research

He, Q., Liao, X., Xia, L., Li, Z., Wang, H., Zhao, Y. & Truhlar, D. G., Aug 29 2019, In : Journal of Physical Chemistry C. 123, 34, p. 20737-20747 11 p.

Research output: Contribution to journalArticle

lithium sulfur batteries
polysulfides
Polysulfides
Atomization
Binding energy
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 journalArticle

Rhodopsin
Excitation energy
Density functional theory
Chromophores
density functional theory
Excitation energy
Wave functions
Density functional theory
orbitals
self consistent fields

A versatile single-ion electrolyte with a Grotthuss-like Li conduction mechanism for dendrite-free Li metal batteries

Yuan, S., Bao, J. L., Wei, J., Xia, Y., Truhlar, D. G. & Wang, Y., Sep 2019, In : Energy and Environmental Science. 12, 9, p. 2741-2750 10 p.

Research output: Contribution to journalArticle

Dendrites (metallography)
electrolyte
Electrolytes
Metals
Ions
Open Access
Physical chemistry
Potential energy surfaces
physical chemistry
electronic spectra
Physics