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 …
S Canneaux, F Bohr, E Henon - Journal of computational …, 2014 - Wiley Online Library
Kinetic and Statistical Thermodynamical Package (KiSThelP) is a cross‐platform free open‐ source program developed to estimate molecular and reaction properties from electronic …
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 …
The diverse barrier height database DBH24 is updated by using W4 and W3. 2 data (Karton, A.; Tarnopolsky, A.; Lamère, J.-F.; Schatz, GC; Martin, JMLJ Phys. Chem. A 2008, 112 …
PR Schreiner - Journal of the American Chemical Society, 2017 - ACS Publications
This Perspective describes the emergence of tunneling control as a new reactivity paradigm in chemistry. The term denotes a tunneling reaction that passes through a high but narrow …
This article shows how to evaluate rotational symmetry numbers for different molecular configurations and how to apply them to transition state theory. In general, the symmetry …
This Perspective presents a personal overview of the current status of the theory of chemical kinetics and mechanisms for complex processes. We attempt to assess the status of the field …
J Niu, H Lin, C Gong, X Sun - Environmental science & technology, 2013 - ACS Publications
The electrochemical mineralization mechanism of environmentally persistent perfluorooctanoic acid (PFOA) at a Ce-doped modified porous nanocrystalline PbO2 film …
B Peters - Annual review of physical chemistry, 2016 - annualreviews.org
Reaction coordinates are integral to several classic rate theories that can (a) predict kinetic trends across conditions and homologous reactions,(b) extract activation parameters with a …