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 …
theoretical development, and some modern applications. The theoretical methods reviewed …
Kinetics of elementary reactions in low-temperature autoignition chemistry
Advanced low-temperature combustion concepts that rely on compression ignition have
placed new technological demands on the modeling of low-temperature oxidation in general …
placed new technological demands on the modeling of low-temperature oxidation in general …
Simulating the density of organic species in the atmosphere of Titan with a coupled ion-neutral photochemical model
We present a one-dimensional coupled ion-neutral photochemical kinetics and diffusion
model to study the atmospheric composition of Titan in light of new theoretical kinetics …
model to study the atmospheric composition of Titan in light of new theoretical kinetics …
Modeling the kinetics of bimolecular reactions
This review is concerned with the theoretical and computational modeling of bimolecular
reactions, especially with generally applicable methods for kinetics (ie, overall rates as …
reactions, especially with generally applicable methods for kinetics (ie, overall rates as …
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 …
kinetics and mechanisms for complex processes. We attempt to assess the status of the field …
On the reservoir of sulphur in dark clouds: chemistry and elemental abundance reconciled
Sulphur-bearing species are often used to probe the physical structure of star-forming
regions of the interstellar medium, but the chemistry of sulphur in these regions is still poorly …
regions of the interstellar medium, but the chemistry of sulphur in these regions is still poorly …
Theoretical kinetics predictions for NH2+ HO2
SJ Klippenstein, P Glarborg - Combustion and Flame, 2022 - Elsevier
Recent modeling studies of NH 3 oxidation, which are motivated by the prospective role of
ammonia as a zero-carbon fuel, have indicated significant discrepancies between existing …
ammonia as a zero-carbon fuel, have indicated significant discrepancies between existing …
Variational transition state theory with multidimensional tunneling
A Fernandez-Ramos, BA Ellingson… - Reviews in …, 2007 - Wiley Online Library
This review describes the application of variational transition state theory (VTST) to the
calculation of chemical reaction rates. In 1985, two of us, together with Alan D. Isaacson …
calculation of chemical reaction rates. In 1985, two of us, together with Alan D. Isaacson …
Enhancement of atmospheric nucleation precursors on iodic acid-induced nucleation: predictive model and mechanism
F Ma, HB Xie, R Zhang, L Su, Q Jiang… - Environmental …, 2023 - ACS Publications
Iodic acid (IA) has recently been recognized as a key driver for new particle formation (NPF)
in marine atmospheres. However, the knowledge of which atmospheric vapors can enhance …
in marine atmospheres. However, the knowledge of which atmospheric vapors can enhance …
Isotopic fractionation of carbon, deuterium, and nitrogen: a full chemical study
E Roueff, JC Loison, KM Hickson - Astronomy & Astrophysics, 2015 - aanda.org
Context. The increased sensitivity and high spectral resolution of millimeter telescopes allow
the detection of an increasing number of isotopically substituted molecules in the interstellar …
the detection of an increasing number of isotopically substituted molecules in the interstellar …