Special Issue "Computational Methods and Their Application in Catalysis"
A special issue of Catalysts (ISSN 2073-4344).
Deadline for manuscript submissions: closed (15 May 2017)
Dr. José R. B. Gomes
Departamento de Química, Universidade de Aveiro, Campus Universitário de Santiago, 3810-193 Aveiro, Portugal
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Interests: Molecular Structure; Gas-phase thermochemistry; Gas-phase reaction profiles; Adsorption (chemisorption and physisorption); Surface reactions; Catalysis
Computational catalysis is a rapidly developing field because of the impressive advancements in the quantum-mechanical techniques and in the speed and power of computers, which enable the elucidation and rationalization of how chemical processes are accelerated by the presence of a catalyst, with unprecedented accuracy. It is not only possible to calculate the structural parameters of important species interacting with a catalyst, e.g. reactants, products and intermediates, but also to determine the energetic profiles for each elementary step in a complex reaction, as well as reaction rates. Such information, using increasingly more realistic structural models and well-defined conditions, is crucial to understand the most favorable reaction paths and catalytic sites for aiding in the design of catalysts with improved characteristics for a given reaction, thus avoiding the formation of undesired side-products.
This Special Issue focuses on recent advances in the application of state-of-the-art computational approaches to better understand enzymes and homogeneous or heterogeneous catalysts, and on challenges that still need to be resolved for the ultimate goal of designing novel and/or more efficient catalysts entirely by a computer. Full papers, communications, perspectives, and mini-reviews are most welcome.
Dr. José R. B. Gomes
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. Catalysts is an international peer-reviewed open access monthly 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 1000 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.
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