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
phosphine
Chemical Compounds
Density functional theory
Chemical Compounds
Metals
Chemical Compounds
Charge distribution
Chemical Compounds
Transition metals
Chemical Compounds
charge distribution
Physics & Astronomy
Catalyst selectivity
Chemical Compounds
Dimerization
Chemical Compounds
Network
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Profiles
Aditya Bhan
- College of Science & Engineering, Chemical Engineering and Materials Science - Professor
- College of Science & Engineering, Inorganometallic Catalyst Design Center
Person: Faculty, Honorary
Melanie F Burns
- College of Science & Engineering, Chemistry - Admin Consultant/Analyst 1
- College of Science & Engineering, Inorganometallic Catalyst Design Center - Managing Director
Person: Honorary, Academic Administrative
Indrani Choudhuri
- College of Science & Engineering, Chemistry - Pre-Doctoral Assistant
- College of Science & Engineering, Inorganometallic Catalyst Design Center
- College of Science & Engineering, Nanoporous Materials Genome Center
Person: Professional-in-Training, Honorary
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
- 7 Article
Computational screening of MOF-supported transition metal catalysts for activity and selectivity in ethylene dimerization
Ye, J., Gagliardi, L., Cramer, C. J. & Truhlar, D. G., Apr 1 2018, In : Journal of Catalysis. 360, p. 160-167 8 p.Research output: Contribution to journal › Article
Dimerization
Catalyst selectivity
dimerization
Transition metals
Catalyst activity
Catalytic Silylation of Dinitrogen with a Dicobalt Complex
Siedschlag, R. B., Bernales, V., Vogiatzis, K. D., Planas, N., Clouston, L. J., Bill, E., Gagliardi, L. & Lu, C. C., Apr 15 2015, In : Journal of the American Chemical Society. 137, 14, p. 4638-4641 4 p.Research output: Contribution to journal › Article
Metals
Cobalt
Reforming reactions
Amines
Density functional theory
Density Functional Theory of the Water Splitting Reaction on Fe(0): Comparison of Local and Nonlocal Correlation Functionals
Bao, J. L., Yu, H. S., Duanmu, K., Makeev, M. A., Xu, X. & Truhlar, D. G., Apr 3 2015, In : ACS Catalysis. 5, 4, p. 2070-2080 11 p.Research output: Contribution to journal › Article
Catalysis
Density functional theory
Water
Transition metals
Catalyst selectivity