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
Potential energy surfaces Chemical Compounds
potential energy Physics & Astronomy
Solvation Chemical Compounds
Density functional theory Chemical Compounds
Rate constants Chemical Compounds
Molecules Chemical Compounds
energy Physics & Astronomy
Free energy Chemical Compounds

Network Recent external collaboration on country level. Dive into details by clicking on the dots.

Projects 1999 2021

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

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
Density functional theory
density functional theory
electronics
excitation
Excitation energy
Electric autotransformers
topology
protons
metals
field theory (physics)
3 Citations

Computational design of functionalized metal-organic framework nodes for catalysis

Bernales, V., Ortuño, M. A., Truhlar, D. G., Cramer, C. J. & Gagliardi, L. Jan 24 2018 In : ACS Central Science. 4, 1, p. 5-19 15 p.

Research output: Contribution to journalArticle

Catalysis
Electric autotransformers
Metals
Natural gas