Projects per year
Organization profile
Organization profile
The Inorganometallic Catalyst Design Center (ICDC) is an Energy Frontier Research Center funded by the United States Department of Energy. The ICDC is devoted to computationally-guided discovery of a new class of energy-science-relevant catalytic materials and the underlying structure-function relationships that will guide further catalyst discovery. The catalysts determined in the ICDC are intended to be used for natural gas conversion from alkanes to alcohols.
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
Density functional theory
Chemical Compounds
Ligands
Chemical Compounds
Metals
Chemical Compounds
Catalysis
Chemical Compounds
Oxidation
Chemical Compounds
Catalysts
Chemical Compounds
density functional theory
Physics & Astronomy
Electrons
Chemical Compounds
Network
Recent external collaboration on country level. Dive into details by clicking on the dots.
Profiles
Aditya Bhan
- College of Science & Engineering, Chemical Engineering and Materials Science - Professor
- College of Science & Engineering, Inorganometallic Catalyst Design Center
Person: Faculty
Melanie F Burns
- College of Science & Engineering, Chemistry - Admin Consultant/Analyst 1
- College of Science & Engineering, Inorganometallic Catalyst Design Center - Managing Director
Person: Researcher, Academic Administrative
Chris Cramer
- Office of the Vice President for Research, Administration (OVPR) - Vice President
- College of Science & Engineering, Inorganometallic Catalyst Design Center
- College of Science & Engineering, Nanoporous Materials Genome Center - Associate Director
Person: Faculty, Academic Administrative
Projects 2014 2018
- 1 Finished
Energy Frontier Research Center For Inorganometallic Catalyst Design (DE-SC0012702)
Gagliardi, L., Cramer, C., Lu, C. C., Penn, L., Stein, A. & Truhlar, D. G.
United States Department of Energy
8/1/14 → 7/31/18
Project: Research project
Catalysts
Research Output 2014 2018
Accurate Ionization Energies for Mononuclear Copper Complexes Remain a Challenge for Density Functional Theory
Dereli, B., Ortuño, M. A. & Cramer, C., Apr 17 2018, In : ChemPhysChem. 19, 8, p. 959-966 8 p.Research output: Contribution to journal › Article
computer aided manufacturing
Ionization potential
Computer aided manufacturing
Density functional theory
Copper
A porous, electrically conductive hexa-zirconium(iv) metal-organic framework
Goswami, S., Ray, D., Otake, K. I., Kung, C. W., Garibay, S. J., Islamoglu, T., Atilgan, A., Cui, Y., Cramer, C., Farha, O. K. & Hupp, J. T., Jan 1 2018, In : Chemical Science. 9, 19, p. 4477-4482 6 p.Research output: Contribution to journal › Article
Metals
Electrons
Charge transfer
Porosity
Fullerenes
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 journal › Article
Oxides
Metals
Chemical activation
Doping (additives)
Atoms