ArticleMolecules (Basel, Switzerland)2019
"Transitivity": A Code for Computing Kinetic and Related Parameters in Chemical Transformations and Transport Phenomena.
Article in Molecules (Basel, Switzerland), 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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4 citing papers in PubMed.
- Experimental and Theoretical Studies on Reaction Kinetics, Mechanism, and Degradation of Quinoline-Based Herbicide with Hydroxyl Radical, Sulphate Radical Anion, and Hydrated Electron.Chemphyschem : a European journal of chemical physics and physical chemistry · 2025Article
- Physicochemical, antioxidant properties of carotenoids and its optoelectronic and interaction studies with chlorophyll pigments.Scientific reports · 2021Article
- The Fuzziness in Molecular, Supramolecular, and Systems Chemistry.Molecules (Basel, Switzerland) · 2020Article
- From the Kinetic Theory of Gases to the Kinetics of Rate Processes: On the Verge of the Thermodynamic and Kinetic Limits.Molecules (Basel, Switzerland) · 2020Article
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Authors and funding
6 authors.
Funding
Abstract
The Transitivity function, defined in terms of the reciprocal of the apparent activation energy, measures the propensity for a reaction to proceed and can provide a tool for implementing phenomenological kinetic models. Applications to systems which deviate from the Arrhenius law at low temperature encouraged the development of a user-friendly graphical interface for estimating the kinetic and thermodynamic parameters of physical and chemical processes. Here, we document the Transitivity code, written in Python, a free open-source code compatible with Windows, Linux and macOS platforms. Procedures are made available to evaluate the phenomenology of the temperature dependence of rate constants for processes from the Arrhenius and Transitivity plots. Reaction rate constants can be calculated by the traditional Transition-State Theory using a set of one-dimensional tunneling corrections (Bell (1935), Bell (1958), Skodje and Truhlar and, in particular, the deformed ( d -TST) approach). To account for the solvent effect on reaction rate constant, implementation is given of the Kramers and of Collins-Kimball formulations. An input file generator is provided to run various molecular dynamics approaches in CPMD code. Examples are worked out and made available for testing. The novelty of this code is its general scope and particular exploit of d
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