Molecular Reactivity: Theoretical Study and Interpretation of Experimental Results—2nd Edition
A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Computational and Theoretical Chemistry".
Deadline for manuscript submissions: 30 November 2024 | Viewed by 9876
Special Issue Editors
Interests: computational chemistry; theoretical chemistry Ab initio calculations; density functional calculations; astrochemistry astrobiology; catalysis; atmospheric chemistry
Special Issues, Collections and Topics in MDPI journals
Interests: dynamics of elementary chemical processes (combustion and atmospheric chemistry); production and characterization of excited and ionic species relevant in planetary ionospheres and astrochemistry; double photoionization of chiral molecules; photo-degradation mechanisms of biomolecules exposed to ionizing radiation; photocatalytic efficiency of TiO2 powders in the degradation of atmospheric pollutants species; analytical and environmental chemistry; environmental radioactivity; green fuels production by carbon dioxide hydrogenation reaction with and without solid phase catalysis; chemical characterization of officinal plants and fruits (nutritional and pharmacological properties)
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
This Special Issue aims to collect papers investigating recent theoretical and experimental efforts exploiting new insights, methods, and techniques applied to the study of the microscopic dynamics of elementary chemical reactions. In particular, an overview of the most powerful calculation methods currently available will be published for the identification and characterization of the nature and strength of intermolecular interactions able to describe chemical reactivity. Topics include reactions between neutral species of interest in combustion, including ion–molecule reactions and those involving excited and radical species, from processes relevant for surface physics to the fundamentals of gas-phase stereodynamics, up to the physical chemistry of plasmas, planetary ionospheres, and astrochemistry, as well as complex systems of biochemical interest.
Prof. Dr. Marzio Rosi
Prof. Dr. Stefano Falcinelli
Guest Editors
Manuscript Submission Information
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Keywords
- potential energy surface
- molecular reaction dynamics
- theoretical chemistry ab initio calculations
- combustion
- astrochemistry
- astrobiology
- atmospheric chemistry
- catalysis
- calculation of kinetic parameters
- modeling dust and icy grain structures and properties
- modeling processes at the grain surfaces
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Planned Papers
The below list represents only planned manuscripts. Some of these manuscripts have not been received by the Editorial Office yet. Papers submitted to MDPI journals are subject to peer-review.
Title: Ab initio study of electron capture in collisions of protons with CO2 molecules.
Authors: Ismanuel Rabadán; Luis Méndez
Affiliation: Departamento de Química, Universidad Autónoma de Madrid, Cantoblanco, 28049 Madrid, Spain