Special Issue "Theoretical Investigations of Reaction Mechanisms"
Deadline for manuscript submissions: closed (31 May 2019).
Interests: computational chemistry; coordination chemistry; molecular catalysis; oxidation of hydrocarbons; activation of small molecules; reaction mechanism; chemical bond nature; cycloaddition; nitriles
Special Issues and Collections in MDPI journals
Special Issue in Molecules: Metal Mediated Activation of Small Molecules
Special Issue in Molecules: Metal-Induced Molecule Activation and Coupling Reactions
Special Issue in Molecules: Chemical Bonding: A Commemorative Special Issue Honoring Professor Linus Pauling
Knowledge of reaction mechanisms and driving forces of chemical processes is crucial for the molecular design, the optimization of reaction conditions, and the planning of a chemical synthesis. Elucidation of reaction mechanisms and key factors controlling chemical reactions may be effectively achieved using computational quantum chemical methods, which represent very powerful tools for the interpretation and understanding of experimental results and provide invaluable information, complementary to the experimental data, about molecular systems and processes. Computational methods are indispensable for mechanistic studies of reactions proceeding via formation of short-lived intermediates that cannot be detected experimentally, being the only possibility to obtain information about intimate details of the chemical processes when experimental methods cannot help in the understanding of the reaction mechanisms. Previously unpublished manuscripts that report mechanistic studies of any organic, inorganic or organometallic reactions with help of computational methods or deal with understanding of the key factors and driving forces governing chemical processes are welcome for this Special Issue.Dr. Maxim L. Kuznetsov
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 papers will be 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 100 words) can be sent to the Editorial Office for announcement on this website.
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. Molecules is an international peer-reviewed open access semimonthly journal published by MDPI.
Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2000 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.
- reaction mechanism
- computational chemistry
- density functional theory
- ab initio
- quantum chemical calculations
- molecular design