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.

  • 21 Similar Profiles
Solvation Chemical Compounds
Density functional theory Chemical Compounds
solvation Physics & Astronomy
Free energy Chemical Compounds
Electronic structure Chemical Compounds
Ligands Chemical Compounds
Metals Chemical Compounds
free energy Physics & Astronomy

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Projects 2006 2021

Research Output 1984 2018

Accurate Ionization Energies for Mononuclear Copper Complexes Remain a Challenge for Density Functional Theory

Dereli, B., Ortuño, M. A. & Cramer, C. J. Apr 17 2018 In : ChemPhysChem. 19, 8, p. 959-966 8 p.

Research output: Contribution to journalArticle

computer aided manufacturing
Ionization potential
Computer aided manufacturing
Density functional theory
Copper

C-H Bond Activation on Bimetallic Two-Atom Co-M Oxide Clusters Deposited on Zr-Based MOF Nodes: Effects of Doping at the Molecular Level

Simons, M. C., Ortuño, M. A., Bernales, V., Gaggioli, C. A., Cramer, C. J., Bhan, A. & Gagliardi, L. Apr 6 2018 In : ACS Catalysis. 8, 4, p. 2864-2869 6 p.

Research output: Contribution to journalArticle

Tamper resistant packaging
Underground buildings
Chemical activation
Doping (additives)
Disease control
4 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
Dimerization
Catalyst selectivity
dimerization
Transition metals
Catalyst activity
1 Citations

On the Lewis Acidity of the Oxoiron(IV) Unit in a Tetramethylcyclam Complex

Klein, J. E. M. N., Draksharapu, A., Shokri, A., Cramer, C. J. & Que, L. Apr 6 2018 In : Chemistry - A European Journal. 24, 20, p. 5373-5378 6 p.

Research output: Contribution to journalArticle

Acidity
Ligands
Oxidation
Proton transfer
Oxides