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Advances in the Theoretical and Computational Chemistry
This special issue belongs to the section “Computational and Theoretical Chemistry“.
Special Issue Information
Dear Colleagues,
Reactivity, along with its structure, is at the core of chemistry, and is still a challenge because as the molecular or supra-molecular systems become more realistic and include explicitly more reactive environmental effects, electron transfer or photo-excitation processes, and cooperative interactions, theoretical chemistry needs to develop new approaches and algorithms to model, explain, or predict the reactivity within these systems. This Special Issue aims to provide a forum for the dissemination of the latest information on new computational and theoretical methods to describe and understand chemical reactivity.
Dr. Aurora Costales
Dr. Fernando Cortés-Guzmán
Guest Editors
Manuscript Submission Information
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Keywords
- chemical reactivity
- reaction mechanisms
- potential energy surface exploration methods: ab-initio, monte-carlo, and meta molecular
- dynamics
- non-covalent interactions effects
- solvent effects
- electron transfer and redox processes
- photochemical reactions
- reaction forces analysis
- reactivity prediction
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Published Papers
Molecules - ISSN 1420-3049