Computational Geochemistry

Dear Colleagues,

In geochemistry, atomistic and electronic computer simulations are increasingly common in tandem with dramatic progress in the computing power and computational theories. Molecular modeling techniques can calculate the molecular and crystal structures, transition states, thermodynamic properties, optical properties, elastic properties and spectroscopic parameters of many geochemical systems comprising minerals, metals, organic compounds, fluids or gases. Thus, these techniques not only assist laboratory experiments in molecular-level interpretation but also often guide experiments with new insights, especially for the systems inaccessible in the laboratory. The current Special Issue, “Computational Geochemistry”, aims to publish recent applications of quantum mechanics, molecular dynamics or Monte Carlo simulations relevant to all aspects of geochemistry, including mineral crystallization, mineral surface stability, mineral solid solution, glass structures, fluid dynamics, nanoparticle reactivity, isotope fractionation or surface redox/sorption reactions. Synergistic approaches that combine experimental techniques and molecular modeling are welcome.

Dr. Kideok D. Kwon
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 250 words) can be sent to the Editorial Office for assessment.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Minerals is an international peer-reviewed open access monthly journal published by MDPI.

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