E-Mail Alert

Add your e-mail address to receive forthcoming issues of this journal:

Journal Browser

Journal Browser

Special Issue "Multiscale Chemical Modeling and Simulations Using Quantum Mechanics/Molecular Mechanics (QM/MM)"

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

Deadline for manuscript submissions: 31 January 2019

Special Issue Editors

Guest Editor
Dr. Antonio Monari

University of Lorraine and CNRS, Theoretical Physics and Theoretical Chemistry Laboratory (LPCT), Nancy, France
Website | E-Mail
Interests: molecular modeling and simulation; theoretical photophysics and photochemistry; time resolved spectroscopy; non-adiabatic phenomena; QM/MM methods; DNA photosensitization; DNA lesion repair mechanisms
Guest Editor
Dr. Elise Dumont

Laboratoire de Chimie, UMR 5182 CNRS-Ecole Nationale Supérieure de Lyon, Université Claude Bernard Lyon 1-CEA, 46 Allée d’Italie, Lyon Cedex 07 69364, France
Website | E-Mail
Interests: computational biochemistry; molecular dynamics; structural biology; QM/MM; DNA damage and repair; photochemistry; supramolecular systems
Guest Editor
Dr. Marco Marazzi

Departamento de Química, Centro de Investigación en Síntesis Química (CISQ), Universidad de La Rioja Madre de Dios, 53, 26006 Logroño, Spain
Website 1 | Website 2 | E-Mail
Interests: computational chemistry; photochemistry and photophysics; ultrafast spectroscopy; quantum mechanics/ molecular mechanics methods; photoswitches and motors; DNA damage; mechanochemistry

Special Issue Information

Dear Colleagues,

This Special Issue of Molecules is dedicated to the developments and applications of theoretical and computational methods in the description of environmental effects. Especially, it aims at covering the different flavors of hybrid quantum mechanics/molecular mechanics (QM/MM) methods, as a tool to explicitly include the effects of the surroundings on the molecular system. Indeed, QM/MM multiscaling approach constitutes an emerging field across the last decade, as a key to describe–and in some cases predict–both chemical reactivity and spectroscopic properties.

All researchers working in the field are cordially invited to contribute with original research papers or reviews to this Special Issue, reporting on ground-state, as well as excited-state, QM/MM simulations, hence including thermal processes and also photophysical and photochemical phenomena. Specific solvent effects, along with biological mechanisms and materials inspired systems will be welcome.

Dr. Antonio Monari
Dr. Elise Dumont
Dr. Marco Marazzi
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 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 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.


  • Quantum mechanics/molecular mechanics
  • Environmental effects
  • Chemical reactivity
  • Photochemistry
  • Photophysics
  • Spectroscopy
  • Simulations

Published Papers

This special issue is now open for submission.
Back to Top