Combustion chemistry in the twenty-first century: Develo** theory-informed chemical kinetics models
Over the last 20 to 25 years theoretical chemistry (particularly theoretical chemical kinetics)
has played an increasingly important role in develo** chemical kinetics models for …
has played an increasingly important role in develo** chemical kinetics models for …
Variational transition state theory: theoretical framework and recent developments
This article reviews the fundamentals of variational transition state theory (VTST), its recent
theoretical development, and some modern applications. The theoretical methods reviewed …
theoretical development, and some modern applications. The theoretical methods reviewed …
Photochemically produced SO2 in the atmosphere of WASP-39b
Photochemistry is a fundamental process of planetary atmospheres that regulates the
atmospheric composition and stability. However, no unambiguous photochemical products …
atmospheric composition and stability. However, no unambiguous photochemical products …
Reaction mechanism generator v3. 0: advances in automatic mechanism generation
In chemical kinetics research, kinetic models containing hundreds of species and tens of
thousands of elementary reactions are commonly used to understand and predict the …
thousands of elementary reactions are commonly used to understand and predict the …
Reaction Mechanism Generator: Automatic construction of chemical kinetic mechanisms
Abstract Reaction Mechanism Generator (RMG) constructs kinetic models composed of
elementary chemical reaction steps using a general understanding of how molecules react …
elementary chemical reaction steps using a general understanding of how molecules react …
Reformulation and solution of the master equation for multiple-well chemical reactions
We consider an alternative formulation of the master equation for complex-forming chemical
reactions with multiple wells and bimolecular products. Within this formulation the dynamical …
reactions with multiple wells and bimolecular products. Within this formulation the dynamical …
MESMER: an open-source master equation solver for multi-energy well reactions
DR Glowacki, CH Liang, C Morley… - The Journal of …, 2012 - ACS Publications
The most commonly used theoretical models for describing chemical kinetics are accurate in
two limits. When relaxation is fast with respect to reaction time scales, thermal transition state …
two limits. When relaxation is fast with respect to reaction time scales, thermal transition state …
RMG database for chemical property prediction
The Reaction Mechanism Generator (RMG) database for chemical property prediction is
presented. The RMG database consists of curated datasets and estimators for accurately …
presented. The RMG database consists of curated datasets and estimators for accurately …
Theoretical studies of atmospheric reaction mechanisms in the troposphere
L Vereecken, JS Francisco - Chemical Society Reviews, 2012 - pubs.rsc.org
The chemistry of the atmosphere encompasses a vast number of reactions acting on a
plethora of intermediates. These reactions, occurring sequentially and in parallel, give rise to …
plethora of intermediates. These reactions, occurring sequentially and in parallel, give rise to …
Chemical kinetics and mechanisms of complex systems: A perspective on recent theoretical advances
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 …
kinetics and mechanisms for complex processes. We attempt to assess the status of the field …