Fingerprint The fingerprint is based on mining the text of the scientific documents related to the associated persons. Based on that an index of weighted terms is created, which defines the key subjects of research unit

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

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Projects 2005 2022

Functional materials
Electronic structure
Learning systems
Experiments

North Star STEM Alliance: Building on the Legacy of Minn

Goh, M. P., Alia, J., Garrick, S. C., Mc Master, R. B., Mukasa, S. B., Stebleton, M. J., Syed, M., Woodward, S., Jehangir, R. R. & Albert, K. A.

National Science Foundation

8/1/177/31/22

Project: Research project

Research Output 1967 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