Special Issue "Computational Chemistry"


A special issue of Polymers (ISSN 2073-4360).

Deadline for manuscript submissions: closed (30 June 2014)

Special Issue Editor

Guest Editor
Prof. Dr. Davide Moscatelli

Department of Chemistry, Materials and Chemical Engineering, Politecnico di Milano, Milano 20131, Italy
Fax: +39-02-23993180
Interests: chemical reaction engineering; polymer reaction engineering

Special Issue Information

Dear Colleagues,

The advent of powerful analytic techniques, such as pulsed laser polymerization (PLP) combined with size exclusion chromatography (SEC), has enabled the reliable and accurate estimation of propagation rate coefficients in free radical polymerization (FRP). However, the measurement of kinetic parameters, such as activation energies and rate coefficients, is time consuming and complicated by difficult experimental conditions as well as secondary reaction mechanisms that occur simultaneously. As a result, it is often impossible to focus on individual contributions in isolation from the whole kinetic scheme. On the other hand, Computational Chemistry can be used to elucidate mechanisms and reaction pathways to complement experimental analyses. In fact, the rapid and continual increase in computer power has enabled the combination of Quantum Chemistry, Semiempirical Methods, and Molecular Dynamics to determine with satisfactory accuracy different properties such as molecular geometries (bond lengths, bond angles, and torsional angles), energetic reaction profiles, vibrational frequencies of molecular species, transition state structures, and reaction frequency factors.

Prof. Dr. Davide Moscatelli
Guest Editor


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. Papers will be published continuously (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as 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 refereed through a peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Polymers 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 1400 CHF (Swiss Francs).


  • quantum chemistry
  • free Radical polymerization
  • kinetics
  • modeling
  • molecular dynamics
  • level of theory

Published Papers (4 papers)

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Displaying article 1-4
p. 1789-1819
by ,  and
Polymers 2015, 7(9), 1789-1819; doi:10.3390/polym7091483
Received: 3 June 2015 / Revised: 27 August 2015 / Accepted: 6 September 2015 / Published: 17 September 2015
Show/Hide Abstract | Cited by 1 | PDF Full-text (1210 KB) | HTML Full-text | XML Full-text
(This article belongs to the Special Issue Computational Chemistry)
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p. 2684-2719
by ,  and
Polymers 2014, 6(10), 2684-2719; doi:10.3390/polym6102684
Received: 28 August 2014 / Revised: 10 October 2014 / Accepted: 13 October 2014 / Published: 23 October 2014
Show/Hide Abstract | Cited by 3 | PDF Full-text (4781 KB) | HTML Full-text | XML Full-text
(This article belongs to the Special Issue Computational Chemistry)
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p. 2404-2432
Polymers 2014, 6(9), 2404-2432; doi:10.3390/polym6092404
Received: 30 June 2014 / Revised: 4 September 2014 / Accepted: 5 September 2014 / Published: 22 September 2014
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(This article belongs to the Special Issue Computational Chemistry)
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p. 491-514
by , ,  and
Polymers 2014, 6(2), 491-514; doi:10.3390/polym6020491
Received: 7 January 2014 / Revised: 8 February 2014 / Accepted: 11 February 2014 / Published: 18 February 2014
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Planned Papers

The below list represents only planned manuscripts. Some of these manuscripts have not been received by the Editorial Office yet. Papers submitted to MDPI journals are subject to peer-review.

Type of Paper: Review
Title: An overview on the Structure-Reactivity Relationship and the Solvent Effect in the Free-Radical Polymerization of Acrylate Derivatives: A DFT Study
Authors: Özlem Karahan and Viktorya Aviyente
Affiliation: Department of Chemistry, Bogazici University
Abstract: Alkyl α-hydroxymethacrylate (RHMA) derivatives (A1-A3) known to polymerize efficiently via free radical polymerization have been modeled. The long range C=O…H-C interactions are found to stabilize the transition structures of the dimeric units chosen as models. Similarly, the reactivity of acrylate derivatives (A4, A5 and A6) has been attributed to the presence of C=O…H-C, C=O…H-Ф and π-π stabilizing interactions, respectively. A quantitative structure-activity relationship with B3LYP/6-31+G* was generated with quantum chemical descriptors for 16 alkyl α-hydroxymethacrylate (RHMA) monomers. In the next part of this study, the effect of methanol as a solvent in the polymerization rate and the tacticity of poly(N-Isopropylacrylamide) (PNIPAM) is studied with hybrid computational tools. In the last part of this review, the propagation rate of EHMA in ethanol and toluene has been investigated with the MPW1K/6-311+G(3df,2p)//B3LYP/6-31+G(d) methodology.

Type of Paper: Review
Title: MD Simulations of the Interactions of Energetic Nanoclusters with Polymer Surfaces
Author: Arnaud Delcorte
Affiliation: Universite catholique de Louvain (UCL), B-1348, Louvain-la-Neuve, Belgium; E-mail: arnaud.delcorte@uclouvain.be

Last update: 29 April 2014

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