Kinetics and Modeling of Molecular Reactions
A special issue of Applied Sciences (ISSN 2076-3417). This special issue belongs to the section "Chemical and Molecular Sciences".
Deadline for manuscript submissions: closed (31 January 2022) | Viewed by 3030
Special Issue Editors
Interests: reaction dynamics; atmospheric chemistry modeling; electronic structure calculations; theoretical methods; machine learning
Interests: ultrafast spectroscopy; reaction kinetics; photoacoustics; optic materials; protein dynamics
Special Issue Information
Dear Colleagues,
Chemical reactions play a central role in many processes, ranging from daily life simple processes and atmospheric chemistry to complex ultrafast photoinduced reactions, being of major relevance in technology-driven actions and playing a core role in many biological systems. The molecular interpretation and experimental apparatus still pose many challenges, such as the use of quantum mechanics when going beyond three atoms, how very short-lived transients and photoproducts can be detected, or simply how to report to non-experts when used in other areas of expertise.
This Special Issue aims to bring together transdisciplinary areas of knowledge that have in its core chemical reactions by modeling and interpreting molecular processes. Theoretically, it covers electronic structure calculations; new methods and machine learning approaches to dynamics and macrokinetic processes; and experimental access to fast reaction kinetics by time-resolved spectroscopic methods, including fluorescence-based, pump-probe, and time or frequency domain techniques. Potential topics include but are not limited to novel methods and instrument designs, photophysical and spectroscopic studies on the kinetics of molecular reactions from the infrared through the ultraviolet, X-ray- or THz-based studies covering timescales from femtoseconds to milliseconds, and scientific systems of interest in chemistry, biophysics and material sciences.
Dr. Pedro Jorge Caridade
Prof. Carlos Serpa
Prof. Sérgio Paulo Jorge Rodrigues
Guest Editors
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Keywords
- molecular dynamics
- potential energy surfaces
- machine learning
- reaction kinetics
- ultrafast spectroscopy
- time resolved spectroscopy
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