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Special Issue "Modern Computational Methods for Chemical Bonding and Reactivity"

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Computational and Theoretical Chemistry".

Deadline for manuscript submissions: 30 November 2019

Special Issue Editors

Guest Editor
Dr. Diego Andrada

Krupp-Chair of General and Inorganic Chemistry, Saarland University, Campus, C4.1, 66123 Saarbrücken, Germany
Website | E-Mail
Interests: DFT; chemical bonding; reactivity; main group chemistry; organometallic chemistry; inorganic chemistry
Guest Editor
Prof. Dr. Israel Fernández

Departamento de Química Orgánica I, Facultad de Ciencias Químicas, Universidad Complutense de Madrid, 28040 Madrid, Spain
Website | E-Mail
Interests: reactivity; bonding situation; aromaticity; density functional theory; reaction mechanisms; organometallic chemistry

Special Issue Information

Dear Colleagues,

In the last decades, quantum chemical calculations have become a powerful tool to explain different aspects of chemistry. Several models of chemical bonds have been developed aiming at understanding and thus predicting molecular structures and chemical reactivity. Covalent bonds, donor–acceptor interactions, conjugation, hyperconjugation, aromaticity, and intermolecular interactions, among others, are well-established concepts that are used to explain the electronic properties and hence the reactivity. In this regard, deep understanding has been gained on a broad variety of systems, with the two different but complementary approaches used to analyze, quantify and rationalize the fundamental effects of chemical transformations. On the one hand, the molecular orbital-based methods—such as natural bond orbitals (NBO), energy decomposition analysis (EDA), and dispersion interaction densities (DID)—have been used to explain stability and chemical reactivity through the modern distortion/interaction–activation strain model. On the other hand, the topological-based methods—such as the quantum theory of atoms in molecules (QTAIM), the electron localization function (ELF), and the non-covalent interactions (NCIs)—have provided interesting insights through the interactive quantum atoms (IQA) theory, the bonding evolution theory, and the recently suggested molecular electron density theory (MEDT).

This Special Issue “Modern Computational Methods for Chemical Bonding and Reactivity” aims at gathering works on these two different approaches—molecular orbital-based and topological-based methods—to tackle the description of chemical bonding and reactivity in organic, inorganic and organometallic systems. Research papers, reviews or perspectives are welcome.

Dr. Diego Andrada
Prof. Dr. Israel Fernández López
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 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 1800 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.


  • chemical bond
  • conjugation
  • hyperconjugation
  • aromaticity
  • weak interactions
  • non covalent interactions
  • dispersion interactions
  • chemical reactivity
  • reaction mechanism
  • frontier molecular orbitals
  • quantum theory of atoms in molecules
  • electron localization function

Published Papers

This special issue is now open for submission.
Molecules EISSN 1420-3049 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
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