Special Issue "Molecular and Chemical Studies of Organic Compound Behavior in Soils"
A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Physical Chemistry and Chemical Physics".
Deadline for manuscript submissions: 25 February 2024 | Viewed by 611
Special Issue Editors
2. Ecole d’Ingénieurs de Purpan, 31076 Toulouse, France
Interests: molecular simulations (MD, ab initio, DFT, DFTB); interaction and complexation energies; solvation; pesticides; soil mineral matter (clays)
Interests: development of multi-reference methods using localized orbitals; theoretical study of cation–molecule interaction; molecule solvation and pesticide interaction with soil mineral matter
Special Issue Information
Dear Colleagues,
Soil science is an interdisciplinary science that is confronted today and for several decades with major societal, environmental, and human health issues. It has at its disposal a wide range of experimental and modeling techniques to address the issues at different scales of time and space. Its challenges concern, for example, the knowledge and control of pollution risks by contaminant molecules such as pesticides, drugs, pharmaceuticals, etc. The soil is a compartment of the ecosystem that significantly contributes to the global cycle of pollutants. In most cases, it serves as the major sink capacity and transformation reactor. The rapid progress in computer technology and in the development of computational methods in theoretical chemistry has allowed us to access to analyze complex systems such as soil and solvated contaminant systems and their interactions within biogeochemical interfaces.
In this Special Issue, we welcome contributions from all fields of computational and theoretical chemistry, including reviews and original works, demonstrating the key role of soil, as an ecosystem compartment, in the global pollutant cycle.
Dr. Fabienne Bessac
Dr. Sophie Hoyau
Guest Editors
Manuscript Submission Information
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Keywords
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molecular simulation
- molecular dynamics
- Monte Carlo method
- ab initio methods
- density functional theory
- molecular mechanics
- pesticides
- contaminant
- organic molecule
- soil
- clay
- organic matter
- hydration
- degradation
- adsorption
- dissolution
