Journal of Molecular Structure: THEOCHEM publishes research related to the theory and modelling of molecular systems. This includes,
but is not limited to:
• electronic structure, DFT to ab initio and semi-empirical calculations and methodology •
reaction dynamics and scattering • experimental studies that connect with and provide critical tests of theories and models
• statistical mechanics and molecular dynamics simulations • unique computational, graphical and modelling techniques and
their application
High quality, original reports of significance in theory and modelling are invited. Reports on new theoretical
methods and/or their applications are especially welcome. The molecular problems within the scope of the journal range from structural
aspects of small, isolated molecules to inorganic complexes, organic reactions, polymers and biopolymers, protein structure, molecular
aggregations, non-linear phenomena, surface chemistry, spectroscopic properties, and materials.
Nomenclature THEOCHEM
subscribes to accepted conventions and nomenclature in referring to molecules and compounds. Use of abbreviations, such as "H"
for lithium hydroxide, is not allowed for small molecules. Authors who wish to use a short label for a molecule should consider using
its chemical formula. A paper may be denied consideration or even rejected after technical review if there is substantial use of nonstandard
symbols for molecules or compounds. Abbreviated or contracted forms of names of complicated molecules will be allowed at the discretion
of the editor handling the paper if the short names (i) are limited in number, (ii) are needed repeatedly throughout the entire paper,
(iii) are concisely and clearly defined together at an early point in the paper, (iv) are chosen to be very suggestive of the full name,
and (v) are different from, and cannot be confused with, any chemical formula. Also, any abbreviated or contracted forms of names cannot
be used within the Abstract, as the Abstract should be written as a stand-alone summary of the work.
Submission of Manuscripts
Online Submission. Authors are strongly encouraged to submit their manuscripts to THEOCHEM online via our Web-based
submission tool. To submit your paper online, please go to http://www.ees.elsevier.com/theochem/ and upload your article
and its associated artwork. A PDF will be generated and the reviewing process will be carried out using that PDF. All correspondence
between editor and author is performed via e-mail, and paper copies are not required at the original submission stage. The initial submission
of your manuscript can be uploaded in separate elements with a separate cover letter. Files should be labelled with appropriate and descriptive
names and must contain the file extension (e.g., SmithText.doc, Fig1.eps, Table3.doc).
Files should be uploaded in the following
order at the 'Attach Files' stage. Required items are marked with *:
- *Cover Letter: Document (Word, WordPerfect, RTF, LaTex)
containing your cover letter to the Editor.
- Response to Reviews (Resubmissions Only): Document (Word, WordPerfect, RTF,
LaTex) detailing your response to the reviewers' and editor's comments of a previously rejected manuscript that you are re-submitting.
- *Manuscript: Single word processed (Word, WordPerfect, RTF) or LaTex file consisting of title page, abstract, manuscript text,
and any figure/table legends.
- Table(s): If you did not include the tables in the manuscript document, please upload them
separately.
- Figure(s): All Figures should be included in the manuscript file. You can also upload the figures individually
and format according to the http://www.elsevier.com/artworkinstructions. Any formatting that deviates from these instructions
may delay the production process. The file description you input below when uploading your figure should include the figure number (e.g.,
Figure 2A). If you have problems uploading your figures, please contact our Artwork Support Team, email: sqsartwork@elsevier.com.
Suggested Referees: Authors should suggest at least three (3) competent referees in their field who do not have any conflict
of interest, either with themselves or their co-authors. The suggested referees should be entered at the 'Enter Comments' stage of the
submission process.
Authors who are unable to provide an electronic version should contact one of the Editor's prior to submission:
Professor Clifford Dykstra, Department of Chemistry, Illinois State University, Campus Box 4160, Normal, IL 61790-4160, USA.
Tel: (+1) 317 274 6982, Fax: (+1) 317 274 4701
E-mail: dykstra@ilstu.edu
Professor Ajit J. Thakkar, Department
of Chemistry, University of New Brunswick, Fredericton, NB E3B 6E2, Canada. Tel:(+1) 506-453-4629; Fax: (+1) 506-453-4981, E-mail: ajit@unb.ca.
Dr. Manuel Yáñez, Departamento de Quimica, C-IX, Universidad Autonoma de Madrid, Cantoblanco, 28049, Madrid,
Spain. Tel.: ( +34)91-4974953, E-mail:manuel.yanez@uam.es
There are no submission fees or page charges. Each manuscript
should be accompanied by a letter outlining the basic findings of the paper and their significance.
Online article submission checklist:
• Ensure that the following items are present: • One author designated as corresponding author; • E-mail address;
• Full postal address; • All necessary files (check that all uploaded); • Keywords; • All figure captions;
• All tables (including title, description, footnotes) • Provide names and addresses of 2-3 reviewers whenever possible
Further considerations:
• Manuscript has been 'spell checked'; • References are in the correct format for this journal;
• All references mentioned in the Reference list are cited in the text, and vice versa; • Permission has been obtained
for use of copyrighted material from other sources (including the Web)
Types of Papers
THEOCHEM publishes three types
of paper: Regular Articles, Short Communications and Computational Notes. Regular Articles may be of any length; however, Short Communications
and Computational Notes have specific criteria that should be followed:
Short Communications.
These papers are
(i) especially concise but otherwise complete presentations of an investigation, (ii) short presentations of significant follow-up work
on investigations that have already been the subject of a full report in the journal, or (iii) short reports on timely, self-contained
aspects of on-going investigations. Short Communications are reviewed in the normal way and must meet normal requirements for
acceptance as well as meeting the length restrictions detailed below.
A paper published as a Short Communication may draw
more reader attention as it designated as such in the journal Contents listing, both in print and online. Editors will recommend to authors
that they modify a Regular Article to be a Short Communication if publication in that form seems more appropriate than as a
Regular Article. Authors may also request that a paper be considered as a Short Communication at the time of submission; however,
such papers may still be published as Regular Articles if their final form does not meet the criteria of a Short Communication.
Length Requirements: Most importantly, the printed article should be around 3 journal pages in length and not more than 4 in
total. Tables and figures need to be kept to a minimum, typically totalling not be more than 4. Of course, the inclusion of small figures
and/or short tables may allow for a greater number. The presentation should be especially clear and concise throughout even if the
report is short of the length limitation. As a rough guide, papers with no formulas, equations, figures, tables, references,
or section headings could be up to around 2000 words and still print in 3 pages. Including formulas, equations, figures, etc. means the
word count for the text should be correspondingly reduced. There must be a short abstract (up to about 100 words). One way authors can
keep papers within the page limit, is careful use of section headings. For a short report, it may often be sufficient to have only two
or three major sections and no subsections. A summary or statement of conclusions might appear at the end of a discussion section rather
than as a separate section. The shortness of these reports means that extensive sectioning should not be necessary for readability.
Computational Notes.
These papers should be no more than one printed page in length and in that space, investigators
will provide descriptive summaries of important, useful calculational results, with such results collected in tables as Supplementary
Information available on-line to interested readers. The majority of Computational Notes are expected to be from ab initio electronic
structure studies, but this category of publication does not exclude other types of work.
Computational Notes appearing
in the journal will be refereed publications that begin as Regular Article submissions. Where technical review of a regular submitted
paper indicates that a Computational Note is a sufficient and appropriate mode for reporting the outcome of an investigation, and that
it would meet the standards and objectives for publishing Computational Notes, an Editor will contact authors to suggest putting their
paper in the form of a Computational Note (as described below). If the authors accept that suggestion, then they will have to upload
a revision that has their submission in the proper form. Note that if authors believe their submission could be appropriate either as
a Regular Article or as a Computational Note, they are welcome to indicate and explain this in a cover letter accompanying the original
submission.
Form of a Computational Note: Title. The title must read "Computational Note on ..." with the authors
filling in a concise term or phrase to complete the title. This will distinguish Computational Notes from other publications and assure
efficient searching for archived papers. Investigators who use or refer to data that is available as part of a Computational Note should
cite the printed one-page report in Theochem the same way as a regular article is cited. Length. The length of the note must
be such that it will fit on 1 printed page of the journal, allowing for the titling. This means the word count for the submission should
be about 300 words. There should not be an Abstract. Literature citations should be limited to a handful of the most relevant papers,
including a citation for software if appropriate, and not more than 10 citations in all. Note the journal?s policy that "Citation of
works with more than 10 authors should be given with only the first author?s name followed by et al." However, within the Supplementary
Information, a citation to a source with more than 10 authors should include all the author names. Content. The note should
state simply what calculations were done. This should include the molecular system(s) or problem, the type of data that has been collected,
the level of calculation, and any unique data (e.g., properties, surfaces, graphical output). Within the length limits of the note, authors
can also mention the motivation for carrying out the calculations and can call attention to specific features or elements of the calculational
results. Supplementary Information. For information that will not appear in print, but will be available online, authors
must begin with a concise description of the calculations. This can be in the form of a written paragraph or as an itemized list. For ab initio and semi-empirical calculations, this opening information must include sufficient information in standard form that
would enable others to reproduce the calculated values precisely. This would include basis set specification in full and identification
of the treatment in full. If appropriate, this should be followed by a section with geometrical data for the problem. The aim is not
only to provide information for others to reproduce the values precisely, but also to enable readers to extract detailed structural information
as required. Tables and/or figures should be clearly arranged, each with sufficient captioning to explain the information. If there is
a strong reason for including previously published values in this information, the original sources should be properly cited in footnotes
to tables. Tabluated values should be accessible as ASCII data or readily translated to ASCII so as to allow readers to extract data
for other computational purposes.
Language Editing
Articles must be written in clear, concise, grammatical English. International
Science Editing and Asia Science Editing can provide English language and copyediting services to authors who want to publish in scientific,
technical and medical journals and need assistance before they submit their article or before it is accepted for publication. Authors
can contact these services directly. International Science Editing
and Asia Science Editing or, for more information about language
editing services, authors may contact authorsupport@elsevier.com who will be happy to deal with any questions. Please
note Elsevier neither endorses nor takes responsibility for any products, goods or services offered by outside vendors through our services
or in advertising. For more information please refer to our terms
and conditions.
Copyright and Permissions
Submission of an article implies that the work described has not
been published previously (except in the form of an abstract or as part of a published lecture or academic thesis) and that it is not
under consideration nor has been rejected for publication elsewhere. (Authors should contact an Editor in advance if there are questions
related to this policy.) In addition, submission implies that publication of the article is approved by all Authors and tacitly or explicitly
by the responsible authorities where the work was carried out, and that, if accepted, it will not be published elsewhere in the same
form, in English or in any other language, without the written consent of the Publisher.
Upon acceptance of an article, authors
will be asked to sign a 'Journal Publishing Agreement' (for more information on this and copyright see http://www.elsevier.com/copyright).
Acceptance of the agreement will ensure the widest possible dissemination of information. An e-mail (or letter) will be sent to the corresponding
author confirming receipt of the manuscript together with a 'Journal Publishing Agreement' form or a link to the online version of this
agreement.
Subscribers may reproduce tables of contents or prepare lists of articles including abstracts for internal circulation
within their institutions. Permission of the Publisher is required for resale or distribution outside the institution and for all other
derivative works, including compilations and translations (please consult http://www.elsevier.com/permissions).
If excerpts
from other copyrighted works are included, the author(s) must obtain written permission from the copyright owners and credit the source(s)
in the article. Elsevier has preprinted forms for use by authors in these cases: please consult http://www.elsevier.com/permissions.
Funding body agreements and policies
Elsevier has established agreements and developed policies to allow authors who publish
in Elsevier journals to comply with potential manuscript archiving requirements as specified as conditions of their grant awards. To
learn more about existing agreements and policies please visit http://www.elsevier.com/fundingbodies
Electronic format requirements (accepted articles)
General points
We accept most word-processing
formats, but Word, WordPerfect or LaTeX are preferred. An electronic word processor version of the text must be submitted for the final
accepted version of a manuscript. We recommend that authors always keep a backup copy of the electronic file for reference and safety
and that they label storage media with your name, journal title, and software used.
Word-processed documents
It is important that the file be saved in the native format of the word processor used. The text should be in single-column format. Keep
the layout of the text as simple as possible. Most formatting codes will be removed and replaced on processing the article. In particular,
do not use the word processor's options to justify text or to hyphenate words. However, do use bold face, italics, subscripts, superscripts
etc. Do not embed 'graphically designed' equations or tables, but prepare these using the word processor's facility. When preparing tables,
if you are using a table grid, use only one grid for each individual table and not a grid for each row. If no grid is used, use tabs,
not spaces, to align columns. The electronic text should be prepared in a way very similar to that of conventional manuscripts (see http://ees.elsevier.com/theochem).
Do not import the figures into the text file but, instead, indicate their approximate locations directly in the electronic text and on
the manuscript. See also the section on Preparation of electronic illustrations.
To avoid unnecessary errors you are strongly advised
to use the 'spell checker' function of your word processor.
LaTeX documents
LaTeX templates and detailed documentation
for their use are available for downloading from http://www.elsevier.com/latex. Note that the use of other specialized
versions of TeX or extensive use of custom macros may necessitate conventional typesetting from the hard-copy manuscript. The use of
templates is optional.
If the LaTeX file is suitable, proofs will be produced without rekeying the text. It should be noted that
due to defined typesetting standards and the complex requirements of electronic publishing, the Publisher will not always be able to
exactly match the layout the author has submitted. The template is only intended to be used in assisting with the preparation and submission
of manuscripts and its adoption will neither speed nor delay publication. Elsevier can handle most major word processing packages and
in general most formatting applied by authors for style and layout is replaced when the article is being typeset.
Refereeing
All articles submitted are subject to refereeing and editorial review. The Editors reserve the right to reject articles and to edit
manuscripts when necessary. Authors are strongly encouraged to suggest the names of 3 to 5 prospective referees at the time of submission.
Page charge and reprints
There is no page charge. Twenty five reprints of each article will be provided free of charge
to the principal author. Additional reprints can be ordered at prices shown on the reprint order form that accompanies the proofs.
Preparation of Manuscript
General Points
1. Manuscripts must be written in a clear and concise style
of English. We suggest consulting a native speaker where necessary.
2. Paginate the entire manuscript on the top right-hand corner
of the pages.
3. Excessive use of italics for emphasis should be avoided.
4. The use of nomenclature and symbols adopted by IUPAC
is recommended (Quantities, Units and Symbols in Physical Chemistry, Blackwell Scientific, Oxford, 1988).
5. Manuscripts should be
organized in the following order: • Title • Name of author and affiliation • Abstract (up to about 200 words)
• Up to five keywords for indexing • Introduction • Theoretical Approach (methods, techniques and materials studied)
• Results • Discussion • Conclusions • Acknowledgements • Appendices • References
• Tables • Captions for the illustrations • Illustrations (figures and other artwork) • A covering information
sheet giving the journal name, title of the article, numbers of pages, figures and tables, together with the name and address of the
corresponding author (including telephone, fax and E-mail numbers) should be included.
6. Elsevier reserves the privilege of returning
to the author for revision accepted manuscripts and illustrations which are not in the proper form given in this guide.
7. Citation
of works with more than 10 authors should be given with only the first author's name followed by et al.; however, if there is Supplementary
Information, it can and should include the fuller citation to such works.
Abstract
The Abstract should be a concise
and factual description of the contents and conclusions, and indicate any new findings. References and formulae should be avoided if
at all possible.
Tables
1. Authors should take notice of the limitations set by the size and lay-out of the journal.
A table should not exceed the printed area of the page. If this seems impossible, try reversing columns and rows.
2. Large tables
should be avoided. Fold-outs will not normally be accepted. If many data are to be presented, an attempt should be made to divide these
over two or more tables.
3. Tables to be treated as artwork, from which prints need to be made, should not be folded.
4. Tables
should be numbered using arabic numerals according to their sequence in the text. The text should include mention of all tables.
5. Each table should be typewritten on a separate page and placed after the references. Tables should never be included in the text.
6. Each table should have a brief and self-explanatory title (above the table, not on a separate page).
7. Column headings should
be concise. Units should be added between parentheses or after a solidus and on a separate line.
8. Vertical lines should not be
used to separate columns. Leave some extra space between the columns instead.
9. Any explanations essential to the understanding
of the table should be given in footnotes under the table.
Illustrations
1. All illustrations should be supplied
on separate sheets, on drawing or tracing paper (good quality laser output is also acceptable), not stuck down or folded.
2. Illustrations
should be numbered using Arabic numerals according to their sequence in the text and they should all be cited. Parts of illustrations
designated by (a), (b), etc. should include these labels as part of the artwork.
3. Each illustration should be identified on the
reverse side (or, in the case of line drawings, on the lower front side) by its number, the name of the author, and the title of the
paper.
4. Illustrations should be designed with the format of the pages of this journal in mind. Fold-outs will not normally be accepted.
Illustrations should be of such a size as to allow a reduction of 50.
5. For drawn artwork the lettering (in English) should be uniform
and in black, waterproof drawing ink or by printed labels. The letter sizing should allow a reduction of 50% without becoming illegible.
6. Where appropriate use bar scales on illustrations since numerical scales must be changed on reduction.
7. Each illustration should
have a caption. The collected captions should appear as a separate page.
8. Illustrations in more than two parts should be clearly
labelled (a), (b), etc., in reproducible lettering when they are referred to separately.
9. Standard symbols only should be used
in line drawings.
10. Photographs are only acceptable if they have good contrast and intensity. Sharp, glossy black and white prints
are required. Photocopies of printed photographs are unacceptable.
11. Formulae and schemes which cannot be typeset should be submitted
as illustrations suitable for direct reproduction.
12. A figure should be referred to in the text using the abbreviation Fig., even
when it is the first word of a sentence.
13. Colour printing of illustrations is generally only available when it is paid for by
the author.
References
1. All references made to publications in the text should be presented in a list of references
following the text of the manuscript. The manuscript should be carefully checked to ensure that the information in the text is exactly
the same as that given in the reference list. References to the literature should be made according to the numerical system described
below.
2. In the text refer to the subject or to the author's name (without initial), followed by the reference number in square
brackets.
3. If reference is made in the text to publications written by more than two authors, the name of the first author should
be used, followed by "et al.''. Note that in the reference list the names and initials of the authors and co-authors should be given
in full.
4. References should be arranged in the order in which they are cited in the text.
5. Use the following system for arranging
the references.
For journals:
[1] J.R. Durig, G.A. Guirgis, I. Badejo and J.F. Davis, J. Mol. Struct., 354 (1995) 15.
For monographs:
[2] G.N. Belozerski, Mossbauer studies of surface layers, Studies in Physical and Theoretical Chemistry,
Vol. 81, Elsevier, Amsterdam, 1993.
For edited books:
[3] M.H. Abraham, in P. Politzer and J.S. Murray (Eds.), Quantitative
Treatments of Solute/Solvent Interactions, Theoretical and Computational Chemistry, Vol. 1, Elsevier, Amsterdam, 1995, Chapter 4.
For conference proceedings, symposia etc.:
[4] A. Muller in J. Baran, A.J. Barnes, M.M. Ilczyszyn and H. Ratajczak (Eds.),
Proc. 2nd National Conference on Molecular Spectroscopy, Wroclaw, Poland, 27--30 September 1993, Elsevier, Amsterdam, 1994, p. 13.
6. Abbreviations of journal titles should conform to those adopted by the Chemical Abstracts Service (Bibliographic Guide for Editors
and Authors, ACS, Washington, DC, 1974).
7. Reference to a personal communication should include the year, e.g. A.N. Other, personal
communication, 1989.
Formulae
1. Formulae should be typewritten, if possible. Leave ample space around the formulae.
2. Subscripts and superscripts should be clearly indicated.
3. Greek letters and other non-Latin or handwritten symbols should be
explained in the margin where they are first used. Take special care to clearly show the difference between, for example, zero (0) and
the letter O, between one (1) and the letter l.
4. Give the meanings of all symbols immediately after the equation in which they
are first used.
5. Please use ≈ for 'approximately equal', ≈ for 'asymptotically equal', and α for 'proportional to'.
6. Equations should be sequentially numbered on the right hand side of the equation and in parentheses. In general, only equations explicitly
referred to in the text need be numbered. In appendices use A1, etc.
7. The use of fractional powers instead of root signs is recommended.
Also powers of e are often more conveniently denoted by exp.
Footnotes
Footnotes should only be used if absolutely
essential; they should be indicated by superscript numbers and kept as short as possible.
Proofs
Copy editing of manuscripts
is performed by the staff of Elsevier. The author is asked to check the page proofs for typographical errors and answer queries from
the copy editor. Changes to the original manuscript are not allowed at this stage.
Correspondence
All correspondence with
the Editors or Publisher should contain full reference to the paper concerned, i.e. the names of all the authors, the full title, the
date of submission and the article nos. assigned by the Editor and Publisher (if known).
Once the article has been accepted
for publication all further correspondence should be sent to the Shannon office of Elsevier and not to the Editors.
Address
correspondence to:
The Issue Manager Journal of Molecular Structure: THEOCHEM
Elsevier Ireland Ltd
Elsevier House
Brookvale Plaza, East Park
Shannon, County Clare
Ireland
Tel: +353 61 709600
Fax: +353 61 709100
