Special Issue "Computational Chemistry"
A special issue of Polymers (ISSN 2073-4360).
Deadline for manuscript submissions: 30 June 2014
Prof. Dr. Davide Moscatelli
Department of Chemistry, Materials and Chemical Engineering, Politecnico di Milano, Milano 20131, Italy
Interests: chemical reaction engineering; polymer reaction engineering
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
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.
- quantum chemistry
- free Radical polymerization
- molecular dynamics
- level of theory
Article: Computational Study of a Heterostructural Model of Type I Collagen and Implementation of an Amino Acid Potential Method Applicable to Large Proteins
Polymers 2014, 6(2), 491-514; doi:10.3390/polym6020491
Received: 7 January 2014; in revised form: 8 February 2014 / Accepted: 11 February 2014 / Published: 18 February 2014| Download PDF Full-text (3509 KB) | View HTML Full-text | Download XML Full-text
Last update: 2 October 2013