Special Issue "Computational Chemistry"
A special issue of Molecules (ISSN 1420-3049).
Deadline for manuscript submissions: 31 May 2013
Dr. Maxim L. Kuznetsov
Technical University of Lisbon, Instituto Superior Técnico, Centre of Structural Chemistry, Av. Rovisco Pais, 1, 1049-001 Lisbon, Portugal
Interests: computational chemistry; coordination chemistry; reaction mechanism; activation of small molecules; ligand reactivity; chemical bond nature; cycloaddition; molecular catalysis; functionalization of hydrocarbons
Quantum-chemical methods play a superior role in the modern chemistry being a powerful tool for the investigation of chemical reactions and compounds. The application of theoretical methods varies from analysis of the chemical bond nature to uncovering of driving forces of chemical processes. Modern quantum chemical calculations allow an effective interpretation and prediction of various properties of chemical species and they are indispensable for mechanistic studies of reactions, in particular those proceeding via formation of intermediates which cannot be detected experimentally. The previously unpublished manuscripts covering all topics of computational chemistry are welcome for this Special Issue including theoretical studies of driving forces and mechanism of reactions, structural and spectral properties of chemical compounds as well as development of new computational approaches and algorithms.
Dr. Maxim L. Kuznetsov
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. Molecules is an international peer-reviewed Open Access monthly journal published by MDPI.
- quantum chemical calculations
- density functional theory
- ab initio
- reaction mechanism
- spectral properties
Molecules 2013, 18(3), 3279-3291; doi:10.3390/molecules18033279
Received: 21 December 2012; in revised form: 1 March 2013 / Accepted: 5 March 2013 / Published: 13 March 2013| Download PDF Full-text (911 KB)
Article: First-Principles Elucidation of the Surface Chemistry of the C2Hx (x = 0–6) Adsorbate Series on Fe(100)
Molecules 2013, 18(4), 3806-3824; doi:10.3390/molecules18043806
Received: 20 February 2013; in revised form: 18 March 2013 / Accepted: 21 March 2013 / Published: 26 March 2013| Download PDF Full-text (1365 KB)
Article: Computational Modeling of the Size Effects on the Optical Vibrational Modes of H-Terminated Ge Nanostructures
Molecules 2013, 18(4), 4776-4785; doi:10.3390/molecules18044776
Received: 16 January 2013; in revised form: 16 April 2013 / Accepted: 18 April 2013 / Published: 22 April 2013| Download PDF Full-text (974 KB)
Last update: 5 February 2013