Special Issue "Computational Chemistry"

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A special issue of Molecules (ISSN 1420-3049).

Deadline for manuscript submissions: closed (31 May 2013)

Special Issue Editor

Guest Editor
Dr. Maxim L. Kuznetsov
Technical University of Lisbon, Instituto Superior Técnico, Centre of Structural Chemistry, Av. Rovisco Pais, 1, 1049-001 Lisbon, Portugal
Website: http://cqe.ist.utl.pt/personal_pages/pages/maxim_kuznetsov.php
E-Mail: max@mail.ist.utl.pt
Interests: computational chemistry; coordination chemistry; reaction mechanism; activation of small molecules; ligand reactivity; chemical bond nature; cycloaddition; molecular catalysis; functionalization of hydrocarbons

Special Issue Information

Dear Colleagues,

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 The previously unpublished manuscripts covering all topics of computational chemistry are welcome for this Special Issue including theoretical studies of driving forces and mechanism of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
Guest Editor

Submission

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.

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).

Keywords

  • quantum chemical calculations
  • density functional theory
  • ab initio
  • reaction mechanism
  • reactivity
  • structure
  • spectral properties

Published Papers (12 papers)

Molecules 2014, 19(1), 1069-1084; doi:10.3390/molecules19011069
Received: 11 December 2013; in revised form: 6 January 2014 / Accepted: 14 January 2014 / Published: 17 January 2014
Show/Hide Abstract | Cited by 1 | PDF Full-text (1026 KB) | HTML Full-text | XML Full-text | Supplementary Files
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Molecules 2013, 18(8), 9441-9450; doi:10.3390/molecules18089441
Received: 14 May 2013; in revised form: 5 July 2013 / Accepted: 10 July 2013 / Published: 7 August 2013
Show/Hide Abstract | PDF Full-text (1309 KB)
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Molecules 2013, 18(8), 9061-9116; doi:10.3390/molecules18089061
Received: 30 May 2013; in revised form: 22 July 2013 / Accepted: 24 July 2013 / Published: 30 July 2013
Show/Hide Abstract | Cited by 2 | PDF Full-text (1641 KB) | Supplementary Files
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Molecules 2013, 18(8), 9010-9020; doi:10.3390/molecules18089010
Received: 23 June 2013; in revised form: 19 July 2013 / Accepted: 23 July 2013 / Published: 29 July 2013
Show/Hide Abstract | PDF Full-text (908 KB)
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Molecules 2013, 18(7), 8500-8517; doi:10.3390/molecules18078500
Received: 27 May 2013; in revised form: 13 July 2013 / Accepted: 16 July 2013 / Published: 18 July 2013
Show/Hide Abstract | Cited by 1 | PDF Full-text (9040 KB)
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Molecules 2013, 18(7), 8063-8082; doi:10.3390/molecules18078063
Received: 16 March 2013; in revised form: 1 July 2013 / Accepted: 3 July 2013 / Published: 8 July 2013
Show/Hide Abstract | Cited by 1 | PDF Full-text (253 KB) | Supplementary Files

Molecules 2013, 18(7), 7873-7885; doi:10.3390/molecules18077873
Received: 16 May 2013; in revised form: 18 June 2013 / Accepted: 20 June 2013 / Published: 4 July 2013
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Molecules 2013, 18(6), 6782-6791; doi:10.3390/molecules18066782
Received: 28 May 2013; in revised form: 4 June 2013 / Accepted: 5 June 2013 / Published: 10 June 2013
Show/Hide Abstract | Cited by 3 | PDF Full-text (316 KB) | Supplementary Files
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Molecules 2013, 18(6), 6408-6424; doi:10.3390/molecules18066408
Received: 10 April 2013; in revised form: 20 May 2013 / Accepted: 24 May 2013 / Published: 30 May 2013
Show/Hide Abstract | Cited by 3 | PDF Full-text (1810 KB) | Supplementary Files

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
Show/Hide Abstract | Cited by 2 | PDF Full-text (974 KB)
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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
Show/Hide Abstract | Cited by 1 | PDF Full-text (1365 KB)

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
Show/Hide Abstract | PDF Full-text (911 KB)

Last update: 10 October 2013

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