Computational Modeling of Reticular Materials: The Past, the Present, and the Future
Reticular materials rely on a unique building concept where inorganic and organic building
units are stitched together giving access to an almost limitless number of structured ordered …
units are stitched together giving access to an almost limitless number of structured ordered …
Machine learning thermodynamic perturbation theory offers accurate activation free energies at the RPA level for alkene isomerization in zeolites
The determination of accurate free energy barriers for reactions catalyzed by proton-
exchanged zeolites by quantum chemistry approaches is a challenge. While ab initio …
exchanged zeolites by quantum chemistry approaches is a challenge. While ab initio …
Thermodynamics of the gas-phase dimerization of formic acid: Fully anharmonic finite temperature calculations at the CCSD (T) and many DFT levels
A proof-of-concept study is undertaken to demonstrate the utility of the machine learning
combined with the thermodynamic perturbation theory (MLPT) to test the accuracy of …
combined with the thermodynamic perturbation theory (MLPT) to test the accuracy of …