Variational transition state theory: theoretical framework and recent developments

JL Bao, DG Truhlar - Chemical Society Reviews, 2017 - pubs.rsc.org
This article reviews the fundamentals of variational transition state theory (VTST), its recent
theoretical development, and some modern applications. The theoretical methods reviewed …

Density functional theory for transition metals and transition metal chemistry

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 …

KiSThelP: A program to predict thermodynamic properties and rate constants from quantum chemistry results

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 …

Computational design of functionalized metal–organic framework nodes for catalysis

V Bernales, MA Ortuño, DG Truhlar… - ACS Central …, 2018 - ACS Publications
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 DBH24/08 database and its use to assess electronic structure model chemistries for chemical reaction barrier heights

J Zheng, Y Zhao, DG Truhlar - Journal of Chemical Theory and …, 2009 - ACS Publications
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 …

Tunneling control of chemical reactions: the third reactivity paradigm

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 …

Symmetry numbers and chemical reaction rates

A Fernández-Ramos, BA Ellingson… - Theoretical Chemistry …, 2007 - Springer
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 …

Chemical kinetics and mechanisms of complex systems: A perspective on recent theoretical advances

SJ Klippenstein, VS Pande… - Journal of the American …, 2014 - ACS Publications
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 …

Theoretical and experimental insights into the electrochemical mineralization mechanism of perfluorooctanoic acid

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 …

Reaction coordinates and mechanistic hypothesis tests

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 …