CO2 Adsorption in Fe2(dobdc): A Classical Force Field Parameterized from Quantum Mechanical Calculations
- Research Organization:
- Energy Frontier Research Centers (EFRC) (United States). Center for Gas Separations Relevant to Clean Energy Technologies (CGS)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- DOE Contract Number:
- SC0001015
- OSTI ID:
- 1167784
- Journal Information:
- J. Phys. Chem C, Vol. 118; Related Information: CGS partners with University of California, Berkeley; University of California, Davis; Lawrence Berkeley National Laboratory; University of Minnesota; National Energy Technology Laboratory; Texas A&M University
- Country of Publication:
- United States
- Language:
- English
Similar Records
CO 2 Adsorption in Fe 2 (dobdc): A Classical Force Field Parameterized from Quantum Mechanical Calculations
Development of CHARMM-Compatible Force-Field Parameters for Cobalamin and Related Cofactors from Quantum Mechanical Calculations
CO2/CH4, CH4/H2 and CO2/CH4/H2 Separations at High Pressures Using Mg2(dobdc)
Journal Article
·
Fri May 30 00:00:00 EDT 2014
· Journal of Physical Chemistry. C
·
OSTI ID:1167784
+7 more
Development of CHARMM-Compatible Force-Field Parameters for Cobalamin and Related Cofactors from Quantum Mechanical Calculations
Journal Article
·
Mon Jan 15 00:00:00 EST 2018
· Journal of Chemical Theory and Computation
·
OSTI ID:1167784
CO2/CH4, CH4/H2 and CO2/CH4/H2 Separations at High Pressures Using Mg2(dobdc)
Journal Article
·
· Microporous and Mesoporous Materials
·
OSTI ID:1167784