International Journal of Chemical Modeling

The International Journal of Chemical Modeling is a quarterly, peer-reviewed, academic journal that aims to give fresh and innovative perspectives on all fundamental (mathematical, physical, and computational) aspects of chemical models and modeling approaches. It purposes the unfolding of theoretical ideas in serving the unification of chemical concepts, from structure to reactivity. Ideas regarding inter- and trans-disciplinary environments among the natural sciences, especially those related to biology, nanotechnology, ecology, and medicine, are highly encouraged.

Indexed by Chemical Abstract Services, Scopus, Scirus

Journal Editor: Mihai V. Putz (Editor-in-Chief)
ISSN: 1941-3955
Frequency: Quarterly

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Volume 9 Issue 2/3 (2017)

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Volume 7 Issue 1 (2015)

Volume 6 Issue 4 (2014)

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Volume 6 Issue 1 (2014)

Volume 5 Issue 4 (2013)

Volume 5 Issue 2/3 (2013)

Volume 5 Issue 1 (2013)

Volume 4 Issue 4 (2012)

Volume 4 Issue 2/3 (2012)

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Volume 3 Issue 4 (2011)

Volume 3 Issue 3 (2011)

Volume 3 Issue 1/2 (2011)

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EDITOR-IN-CHIEF

MIHAI V. PUTZ
Laboratory of Computational and Structural Physical Chemistry
Biology-Chemistry Department
West University of Timişoara
Pestalozzi Street No.16, Timişoara, RO-300115
ROMANIA
Phone: +40-256-592638, Fax: +40-256-592620
E-mail: mvputz@cbg.uvt.ro

SENIOR EDITOR

MIRCEA V. DIUDEA
Faculty of Chemistry and Chemical Engineering
“Babes-Bolyai” University
A. Janos Street No. 11, 400028 Cluj-Napoca
ROMANIA
E-mail: diudea@chem.ubbcluj.ro

EXECUTIVE EDITORIAL BOARD

EDUARDO A. CASTRO
Research Institute of Theoretical and Applied Physical-Chemistry (INIFTA)
Theoretical Chemistry Division, Suc. 4, C.C. 16
Universidad de La Plata
1900 La Plata, Buenos Aires
ARGENTINA
E-mail 1: castro@quimica.unlp.edu.ar
E-mail 2: eacast@gmail.com

ROBERTO TODESCHINI
Milano Chemometrics and QSAR Research Group
Department of Environmental Sciences
University of Milano-Bicocca
P.za della Scienza 1
20126 Milano
Italy
michem.disat.unimib.it/chm
President of the International Academy of Mathematical Chemistry
www.iamc-online.org/index.htm

DULAL C. GHOSH
Department of Chemistry
University of Kalyani
Kalyani 741235
INDIA
E-mail 1: E-mail: dulal@klyuniv.ernet.in
E-mail 2: dcghosh1@rediffmail.com

IVAN GUTMAN
Faculty of Science
University of Kragujevac
P.O.Box 60
34000 Kragujevac
SERBIA
E-mail: gutman@kg.ac.rs

JOEL F. LIEBMAN
University of Maryland, Baltimore County (UMBC)
The Department of Chemistry and Biochemistry
1000 Hilltop Circle
Baltimore, MD 21250
USA
E-mail: jliebman@umbc.edu

OTTORINO ORI
Actinium Research
Parma Office: Via Secchia 26
43056 Rivarolo di Torrile (PR)
ITALY
E-mail: ottorino.ori@alice.it

TOMAZ PISANSKI
Institute of Mathematics, Physics and Mechanics (IMFM)
Jadranska 19, SI-1000 Ljubljana
SLOVENIA
E-mail: E-mail: Tomaz.Pisanski@fmf.uni-lj.si

LIONELLO POGLIANI
Dipartimento di Chimica
Università della Calabria
87036 Rende (CS)
ITALY
E-mail: lionp@unical.it

MIQUEL SOLÀ
Institut de Química Computacional and Departament de Química
Universitat de Girona
E-17071 Girona, Catalonia
SPAIN
E-mail: miquel.sola@udg.es

PAUL MEZEY
Canada Research Chair
Scientific Modeling and Simulation Laboratory
Department of Chemistry and Department of Physics and Physical Oceanography
Memorial University of Newfoundland
100 Prince Philip Drive
St. John’s, NL, A1B 3X7
CANADA
E-mail 1: pmezey@mun.ca
E-mail 2: paul.mezey@gmail.com

SÁNDOR KUNSÁGI-MÁTÉ
Department of General and Physical Chemistry
University of Pécs
Ifjúság 6, Pécs, H-7624
HUNGARY
E-mail: ijchemo@gamma.ttk.pte.hu

TEIK-CHENG LIM
School of Science and Technology
SIM University (UniSIM)
535A Clementi Road S599490
SINGAPORE
E-mail: alan_tc_lim@yahoo.com

VASILE CHIŞ
Faculty of Physics
“Babes-Bolyai” University
Kogalniceanu Street No. 1
Cluj-Napoca, RO-400084
ROMANIA
E-mail: vchis@phys.ubbcluj.ro

BONO LUČIĆ
NMR Center
Ruđer Bošković Institute
Zagreb, CROATIA
lucic@irb.hr

FRANCO CATALDO
Actinium Chemical Research
Rome, ITALY
franco.cataldo@fastwebnet.it

ADVISORY EDITORIAL BOARD

DAN CIUBOTARIU
Faculty of Pharmacy
University of Medicine and Pharmacy “Victor Babeş” Timişoara
Bd. Eftimie Murgu No. 2
Timişoara, RO-300041
ROMANIA
E-mail: dciubotariu@mail.dnttm.ro

BORIS FURTULA
University of Kragujevac
Faculty of Science
P. O. Box 60
34000 Kragujevac
SERBIA
E-mail: furtula@kg.ac.rs

A. K. HAGHI
Faculty of Engineering
University of Guilan
P.O.Box 3756
Rasht 41635
IRAN
E-mail 1: akhaghi@yahoo.com
E-mail 2: akhaghi@gmail.com
E-mail 3: haghi@guilan.ac.ir

DRAGOŞ HORVATH
UMR 8576 CNRS USTL – 59655 Villeneuve d’Ascq
FRANCE
E-mail 1: d.horvath@wanadoo.fr
E-mail 2: dragos.horvath@univ-lille1.fr

PETER E. JOHN
Institute of Mathematics
Technical University, Ilmenau
GERMANY
E-mail: peter.john@tu-ilmenau.de

CSABA L. NAGY
Faculty of Chemistry and Chemical Engineering
“Babes-Bolyai” University
A. Janos Street No. 11
400028 Cluj-Napoca
ROMANIA
E-mail: nc35@chem.ubbcluj.ro

LÁSZLÓ POPPE
Department of Organic Chemistry and Technology
Budapest University of Technology and Economics
Gellért tér 4, H-1111 Budapest
HUNGARY
E-mail: poppe@mail.bme.hu

MIHAI POPESCU
National Institute R&D of Materials Physics
P. O. Box. Mg. 7
077125-Bucharest-Măgurele
ROMANIA
E-mail: mpopescu@infim.ro

CHRISTOPHER A. REYNOLDS
Department of Biological Sciences
University of Essex
Colchester, Wivenhoe Park, CO4 3SQ
UNITED KINGDOM
E-mail: reync@essex.ac.uk

ZHONG-ZHI YANG
Department of Chemistry
LiaoNing Normal University
Dalian 116029
CHINA
E-mail: zzyang@lnnu.edu.cn

International Journal of Chemical Modeling is a peer-reviewed journal that publishes four issues per year. The journal is owned and operated by Nova Science Publishers and funded entirely by subscription revenue and author-optional publication services.

Notes for Authors
There is no charge to submit your article and have it published in the journal. Nova offers a number of optional publication services that carry fees, but authors are not required to select these services, and the services won’t be offered until after acceptance of the articles. These services include Open Access, color printing, article offprints, discounted print copies of the journal issue, and licenses for use of the published articles.

Submission of an article implies that the authors will assign the copyright to Nova if their article is accepted for publication. A standard Copyright Transfer Form will be provided to the Corresponding Author of each article during the page proof stage of production.

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Before submitting your article, please read the complete notes and instructions below to ensure that you understand Nova’s manuscript requirements and publication procedures and that you are in compliance with the ethical standards rightfully set forth by Nova, the publishing industry, and the scientific community.

Articles should be submitted by email to one of the Editorial Board Members. A link to the list of Editorial Board Members is provided below.

Editorial Board

If electronic submissions is not possible, a hard copy of the manuscript with a CD of flashdrive may be mailed to:

Dr. Mihai V. Putz
Laboratory of Computational and Structural Physical Chemistry
Chemistry Department
Faculty of Chemistry-Biology-Geography
West University of Timisoara
Str. Pestalozzi Nr. 16, 300 115 Timisoara, Romania

All abstracts and articles must be written in English with references in standard Roman script.

It is understood that articles submitted to the journal have not been submitted elsewhere for simultaneous publication consideration and have not been previously published, in whole or in part, unless the new article is an expansion of the original, in which case full transparency of the re-used portions must be provided.

Manuscript Preparation
Submissions should include the following items as separate files.

- Title Page
- Anonymized Manuscript

Title Page
The Title Page will remain separate from the manuscript throughout the peer-review process and will not be sent to the reviewers. The Title Page should include:

- A concise and informative title
- All authors' complete names with academic degrees and complete affiliations
- A complete address for the corresponding author, including an e-mail address

Anonymized Manuscript
Please remove any identifying information, such as authors' names or affiliations, from your manuscript before submission. Make sure that figures and tables do not contain any reference to author affiliations. Choose file names with care, and ensure that the file’s “properties” are also anonymised. If you are using Office 2007 or later, consider using the Document Inspector Tool prior to submission.

MS Word and Latex are the preferred input programs. The manuscript should be typed in Times New Roman 12-point font and contain these headings: Abstract, Introduction, Conclusion, References, and any other headings deemed necessary within the chapter to reflect the important subsections or divisions. The abstract should contain between 100 and 400 words.

If you are using Latex, Nova requests use of the Nova macro. This is ARTICLE.STY set at 5.5 inches (13.97 cm) and letter size (not A4 paper). Please try to use outside justified page headers. If you would like to add any packages to this macro beyond those already specified, it is mandatory that the corresponding .sty files be submitted with the chapter. Nova currently uses the Windows Operating System.

For any explanatory notes, please use footnotes.

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All diagrams, photographs, illustrations, and charts (not tables) should be referred to in the text as Figures, and they should be numbered consecutively with Arabic numerals. These figures must be supplied as separate electronic files named in the format in which they were created, and they must be one of the following types: tiff, bitmap, jpeg, gif, ppt, psd, png, or eps. The resolution of these figures must be at least 300 dpi and of good contrast. Please use patterning instead of colors for all graphs and charts when possible. Each Figure should include a title and short description.

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References
Examples of acceptable forms of reference lists at the end of the chapter are given below:

1. Pearson R.G., Absolute Electronegativity and Absolute Hardness of Lewis Acids and Bases, J. Am. Chem. Soc., 1985, 107, 6801-6806.

2. Bensaude-Vincent B., Histoire de la chimie, La Découverte, Paris, 1992.

3. Moriguchi I., Hirono S., Fuzzy adaptive least squares and its use in quantitative structure-activity relationships, in QSAR and Drug Design – New Developments and Applications, T. Fujita (ed.), Elsevier Science B. V., 1995.

4. Matos J.M.O., Quantum Chemical Methods Applied to Problems in Molecular Spectroscopy, PhD dissertation, University of Lund, Sweden, 1988.

5. Borelli M.E.S., Kleinert H., Vertical melting of a Stack of Membranes, Berlin preprint, arXiv: cond-mat/0004432, 2000.

Peer-Review
Blind peer-review and publication decision are carried out and made by the Editor-in-Chief in cooperation with the Editorial Board.

Publication Ethics
Nova is committed to maintaining trust in the journal, the value of authorship, and the integrity of science. Authors should be eager to help us maintain these standards. The following guidelines are provided to help authors avoid the appearance of ethical misconduct in their research and to help ensure adherence to the best practices set forth by national and international professional and regulatory bodies.

Plagiarism is a blight on the scientific community and a crime. The unauthorized use or close imitation of another’s language, text, data, ideas, or theories is prohibited. In all instances of authorized use, full credit to and representation of the original author’s work must be provided. It is the authors’ responsibility to secure permission for the use of copyrighted material.

The journal will investigate all reports and suspicions of plagiarism. Authors suspected of plagiaristic misconduct will be contacted and given the opportunity to prove the validity of their work and refute the allegations. All instances of proven plagiarism will be reported to the Publisher, the editorial office, the author’s institute, and other governing bodies as necessary. Plagiarized articles already accepted for publication will be cancelled, and plagiarized articles that have already been published will be retracted and denounced in a public erratum.

It is important that all authors and organizations where the research has been carried out have consented to the work’s submission and that all authors have significantly contributed.

In order to establish transparency in research, authors should be sure to provide information on the following items.

1) Information regarding the source(s) of the work’s funding;
2) All financial and non-financial potential conflicts of interest;
3) A statement of informed consent for all studies that involve human participants;
4) A statement of human rights for all studies that involve human participants;
5) A statement on the humane treatment and proper welfare of all animals involved in the study.

The appropriate statements are provided below. They should be included in the article’s text in a section titled Ethical Compliance. This section should immediately precede the References section

1) Sources of Funding
Please provide the names of all funding agencies, research grants, and grant numbers.

Statement
Source of Funding: This study was funded by ____________________.

2) Potential Conflicts of Interest
Authors are required to disclose all personal and professional relationships and interests that can be viewed as potentially imparting bias in the work. Readers are entitled to this information and to their own conclusions and perceptions of conflict. Potential conflicts could be financial relationships, employment, sponsorships, public holdings, competing interests, spousal interests, personal relationships, personal beliefs, etc.

Statement
a) Disclosure of Interest: The authors declare that they have no conflict of interest.

or

b) Disclosure of Interest:

3) Informed Consent
Study participants have the right to decide how the identifiable personal information gathered on them is used. It is essential that all participants (or guardians) give their written informed consent to participate in the study and its subsequent publication.

Statement
Informed consent was obtained from each individual participant involved in this study.

4) Statement of Human Rights
The wellbeing of human subjects takes precedence over the interests of science. If a study involves human participants, authors should include a statement that the study was conducted in accordance with the 1964 Declaration of Helsinki and its subsequent amendments.

Statement
This study was conducted in accordance with the 1964 Declaration of Helsinki and its subsequent amendments.

5) Statement of Animal Welfare
All studies that involve animals should contain a statement that the study and its procedures have been approved by their affiliate institutional research ethics committee.

Statement
All animals involved in this study were treated in accordance with the ethical standards set forth by the institution at which the study was conducted.

Committee on Publication Ethics
Nova and its editors follow the Codes of Conduct and Best Practice Guidelines set forth by the Committee on Publication Ethics (COPE). These codes and guidelines are valuable instructions that ensure transparency and fairness in research and publishing. The single document provides steps for submissions, peer-review, confidentiality, the creation and maintenance of editorial boards, editorial responsibilities and decision-making, communication policy, appeal procedures, handling complaints and instances of misconduct, quality assurance, publishing corrections and retractions, adherence to national and international ethics guidelines, and many more aspects of the publication process.

The COPE Codes of Conduct and Best Practice Guidelines can be read at the link below. We recommend your familiarity with them while you publish with Nova and any other scientific publisher.
https://publicationethics.org/resources/code-conduct

If you notice any ethical misconduct in Nova’s publications, please contact us.

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