Computational Chemistry and Catalysis: Prediction and Design
A special issue of Catalysts (ISSN 2073-4344). This special issue belongs to the section "Computational Catalysis".
Deadline for manuscript submissions: closed (10 February 2022) | Viewed by 30803
Special Issue Editors
Interests: self-assembled monolayers; molecular-weight distribution; shell-type architectures; cationic-polymerization; biological evaluation; poly(ethylene oxide); glycerol dendrimers; core; copolymers
Special Issues, Collections and Topics in MDPI journals
Interests: molecular electron density theory (MEDT); theoretical organic chemistry; chemical concepts; structure and reactivity; molecular mechanisms and selectivities; quantum-chemical topology
Special Issues, Collections and Topics in MDPI journals
Interests: DFT; computational catalysis; micro-kinetic modeling; metal catalysts; heterogeneous catalysts
Interests: Reaction Engineering; Heterogeneous Catalysis; Computational Catalysis; Reaction Kinetics; Microkinetic Modeling; Catalyst Discovery
Interests: surface nanoengineering; reactive surfaces and mechanism; organometallics and catalysis; computational chemistry; green chemistry
Special Issues, Collections and Topics in MDPI journals
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, stability and mechanisms in transition metal, organo-, organic photo-, and photoredox catalysis in homo- and heterogeneous phases. Submission of articles combining experimental and theoretical approaches are particularly encouraged. Purely computational studies providing new methodologies to be used in synergy with experimental techniques and improving the current mechanistic understanding of catalytic processes will be also considered.
Prof. Dr. Salah-Eddine Stiriba
Dr. Mar Ríos-Gutiérrez
Dr. Roberto Schimmenti
Dr. Saurabh Bhandari
Dr. Lahoucine Bahsis
Guest Editors
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.
Keywords
- Computational Chemistry
- Chemical Reactivity and Mechanism
- Kinetics
- Organometallics
- Organic Chemistry
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