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Special Issue "Computational Chemistry"
Deadline for manuscript submissions: closed (31 May 2013).
Interests: computational chemistry; coordination chemistry; molecular catalysis; oxidation of hydrocarbons; activation of small molecules; reaction mechanism; chemical bond nature; cycloaddition; nitriles; non-covalent interactions
Special Issues and Collections in MDPI journals
Special Issue in Molecules: Theoretical Investigations of Reaction Mechanisms
Quantum-chemical methods play a superior role in the modern chemistry being a powerful tool for the investigation of chemical reactions and compounds. The application of theoretical methods varies from analysis of the chemical bond nature to uncovering of driving forces of chemical processes. Modern quantum chemical calculations allow an effective interpretation and prediction of various properties of chemical species and they are indispensable for mechanistic studies of reactions, in particular those proceeding via formation of intermediates which cannot be detected experimentally. The previously unpublished manuscripts covering all topics of computational chemistry are welcome for this Special Issue including theoretical studies of driving forces and mechanism of reactions, structural and spectral properties of chemical compounds as well as development of new computational approaches and algorithms.
Dr. Maxim L. Kuznetsov
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. Papers will be published continuously (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as 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 refereed through a 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.
- quantum chemical calculations
- density functional theory
- ab initio
- reaction mechanism
- spectral properties