Heterogeneous single-site catalysts consist of isolated, well-defined, active sites that are spatially separated in a given solid and, ideally, structurally identical. In this review, the …
LW Chung, WMC Sameera, R Ramozzi… - Chemical …, 2015 - ACS Publications
The fields of theoretical and computational chemistry have come a long way since their inception in the mid-20th century. Fifty years ago, only rudimentary approximations for very …
Computational chemistry provides a versatile toolbox for studying mechanistic details of catalytic reactions and holds promise to deliver practical strategies to enable the rational in …
CJ Cramer, DG Truhlar - Physical Chemistry Chemical Physics, 2009 - pubs.rsc.org
We introduce density functional theory and review recent progress in its application to transition metal chemistry. Topics covered include local, meta, hybrid, hybrid meta, and …
Recent progress in the synthesis and characterization of metal–organic frameworks (MOFs) has opened the door to an increasing number of possible catalytic applications. The great …
H Hirao, WKH Ng, AMP Moeljadi, S Bureekaew - ACS Catalysis, 2015 - ACS Publications
We performed ONIOM QM/MM calculations to understand how ethane is hydroxylated and ethanol is converted to acetaldehyde by an oxoiron (IV) species generated within an iron …
Atomic partial charges are parameters of key importance in the simulation of Metal–Organic Frameworks (MOFs), since Coulombic interactions decrease with the distance more slowly …
Abstract Industrial (−)-menthol production generally relies on the hydrogenation of (−)- isopulegol, which is in turn produced with high selectivity by cyclization of (+)-citronellal. This …