Special Issue "The Powerful Synergy of Computational and Experimental Approaches in Catalysis"

A special issue of Catalysts (ISSN 2073-4344). This special issue belongs to the section "Computational Catalysis".

Deadline for manuscript submissions: closed (30 June 2020) | Viewed by 523

Special Issue Editor

Instituto de Ciencia Molecular/ICMol, Universidad de Valencia, C/Catedrático José Beltrán 2, 46980 Valencia, Spain
Interests: self-assembled monolayers; molecular-weight distribution; shell-type architectures; cationic-polymerization; biological evaluation; poly(ethylene oxide); glycerol dendrimers; core; copolymers
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Special Issue Information

Dear Colleagues,

Combining both experimental and computational methods is an interdisciplinary approach of great benefits to explain the main features of complex molecular systems involved in chemical areas at the frontiers of chemical sciences, including homogeneous and heterogeneous transition metal catalysis and organo-, photo- and photoredox catalysis. The advances reached within the applied theoretical framework in recent decades, in particular in the case of density functional theory and solvation models, have substantially permitted the explanation of complex mechanistic outcomes of an incremental number of chemical reactions as well as their selectivity.

The present Special Issue intends to publish original research and review articles on the state-of-the-art of experimental and computational synergy in accounting for and exploring reactivity, selectivity and mechanisms in transition metal, organo-, organic photo-, and photoredox catalysis in homo- and heterogeneous phases.

Prof. Salah-Eddine Stiriba
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 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 2700 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.


  • homogenous transition metal catalysis
  • heterogenous transition metal catalysis
  • organocatalysis
  • photocatalysis
  • photoredox catalysis
  • exprimental–computational interface
  • density fucntional theory
  • solvation models

Published Papers

There is no accepted submissions to this special issue at this moment.
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