Browsing by Author "de Lange, Katrina M."
Explicit correlation and intermolecular interactions: Investigating carbon dioxide complexes with the CCSD(T)-F12 method de Lange, Katrina M.; Lane, Joseph R. (American Institute of Physics, 2011)We have optimized the lowest energy structures and calculated interaction energies for the CO₂–Ar, CO₂–N₂, CO₂–CO, CO₂–H₂O, and CO₂–NH₃ dimers with the recently developed explicitly correlated coupled cluster singles doubles ...
Lane, Joseph R.; de Lange, Katrina M. (American Institute of Physics, 2011)We have optimized the geometry and calculated interaction energies for over 100 different complexes of CO₂ with various combinations of electron accepting (Lewis acid) and electron donating (Lewis base) molecules. We have ...
Co-authors for Katrina M. de Lange
Katrina M. de Lange has 1 co-authors in Research Commons.