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Showing 2016 · physics.chem-phShow all
2 papers · 2 filters
physics.chem-ph2016★ 7 cited
Selective gas capture via kinetic trapping
Joyjit Kundu, Tod Pascal, David Prendergast +1
Conventional approaches to the capture of CO_2 by metal-organic frameworks focus on equilibrium conditions, and frameworks that contain little CO_2 in equilibrium are often rejecte…
physics.chem-ph2016★ 99 cited
Evaluating the GW Approximation with CCSD(T) for Charged Excitations Across the Oligoacenes
Tonatiuh Rangel, Samia M. Hamed, Fabien Bruneval +1
Charged excitations of the oligoacene family of molecules, relevant for astrophysics and technological applications, are widely studied and therefore provide an excellent system fo…