期刊名称：JOURNAL OF COMPUTATIONAL CHEMISTRY
 期刊简介(About the journal)
投稿须知(Instructions to Authors)
编辑部信息(Editorial Board)
About the journal
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This distinguished journal publishes articles concerned with all aspects of computational chemistry: analytical, biological,inorganic, organic and physical. The Journal of Computational Chemistry presents original research, contemporary developments in theory and methodology, and state-of-the-art applications. Computational areas that are featured in the Journal include ab initio and semiempirical quantum mechanics, density functional theory, molecular mechanics, molecular dynamics, statistical mechanics, cheminformatics, biomolecular structure prediction, molecular design, and bioinformatics |
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Instructions to Authors
Online Manuscript Submission
Author Submission Guidelines for Supplementary Material
Wiley's Journal Styles and EndNote
- New: Online Submission and Peer Review
In order to speed the editorial evaluation process and reduce times from submission to publication, the Journal of Computational Chemistry is now pleased to offer web-based submission and peer review.
To submit your manuscript online, please:
1. Prepare your manuscript and illustrations in appropriate format, according to the instructions given at http://jcc-wiley.manuscriptcentral.com/ under the "Instructions and Forms" button. Please also be sure that your paper conforms to the scientific and style instructions of the Journal, given below here.
2. If you have not already done so, create an account for yourself in the system at the submission site, http://jcc-wiley.manuscriptcentral.com/ by clicking on the "Create an Account" button. To monitor the progress of your manuscript throughout the review process, just login periodically and check your Author Center.
3. Please be sure to study the Instructions and Forms given at the site carefully, and then let the system guide you through the submission process. Online help is available to you at all times during the process. You are also able to exit/re-enter at any stage before finally "submitting" your work. All submissions are kept strictly confidential. If you have any questions, do not hesitate to contact us at edsupport@wiley.com.
- Send all manuscripts for submission to one of the editors, Dr. William L. Jorgensen, Journal of Computational Chemistry, Department of Chemistry, Yale University, PO Box 208107, New Haven, CT 06520-8107, Tel: 203-432-6278, Fax: 203-432-6299, E-mail: jcc.editor@yale.edu; or Prof. Gernot Frenking, Journal of Computational Chemistry, Fachbereich Chemie, Philipps Universität Marburg, Hans-Meerwein-Strasse, D-35032 Marburg, Germany, Tel: +49-64-21-282-55-63, Fax: +49-64-21-282-5566 or -8917, E-mail: frenking@chemie.uni-marburg.de; or Prof. Hiroshi Nakatsuji, Journal of Computational Chemistry, Department of Synthetic Chemistry and Biological Chemistry, Faculty of Engineering, Kyoto University, Kyoto 606-1, Japan, Tel: 81-75-753-5653, Fax: 81-75-753-5910, E-mail: hiroshi@sbchem.kyoto-u.ac.jp. It will usually expedite matters if the manuscripts are sent to the editor who is closer geographically, but this is not a requirement. Only original papers in the English language will be considered for publication. Authors in Japan please note: Wiley-Japan can provide authors in Japan with a list of recommended services to check and improve the English in their papers BEFORE SUBMISSION. Please contact Masayo Kobayashi in the Wiley-Japan office by Fax: 81-3-3556-9763 or E-mail: editorial@wiley.co.jp for more information.
For electronic submissions, authors are encouraged to submit manuscripts using LaTeX. For more information, see Disk Submission Instructions.
Correspondence concerning proofs, subscriptions, and other matters should be sent to the Publisher, c/o John Wiley & Sons, 111 River Street, Hoboken, NJ 07030.
- All manuscripts must be submitted in quadruplicate (one original and three copies) typed double spaced throughout, on one side only, on standard 21.5 ?28-cm paper with 2.5-cm margins.
- A separate title page listing title, author(s), and affiliation(s) should be supplied with each manuscript. Unless otherwise noted, all correspondence will be conducted with the author who signs the covering letter: please be sure to include a telephone and fax number for this author.
- A short summary of the main contributions in the paper is required. This summary should be carefully prepared for it is automatically the source for most abstracts.
A list of five key words or phrases which best characterize the paper are required for indexing.
- A graphical abstract for use in each issue's Table of Contents must be provided as part of all manuscripts. The graphical abstract should contain the following information listed sequentially on separate lines: title, name(s) of author(s), address(es) of author(s), brief abstract, and a figure or scheme summarizing the essence of the article.
- The paper should be written as clearly and concisely as possible. Authors are referred to the appropriate sections of the Handbook for Authors of Papers in American Chemical Society Publications for guidance.
- Authors of papers presenting ab initio electronic structure calculations or force-field calculations should follow the respective IUPAC guidelines (see J Comput Chem 20, 1587-1590 and 1591-1592).
- Authors are cautioned to type—wherever possible—all mathematical and chemical symbols, equations, and formulas. If these must be handwritten, write clearly and leave ample space above and below for printer's marks: please use only ink. Identify all Greek or unusual symbols in the margin the first time they are used. Distinguish in the margins of the manuscript between capital and small letters of the alphabet and wherever confusion may arise (e.g., k, K, k; 1, l). Underline with a wavy line all vector quantities. Use fractional exponents to avoid root signs.
The nomenclature sponsored by the International Union of Pure and Applied Chemistry is requested for chemical compounds. Chemical bonds should be correctly placed and double bonds clearly indicated. Indicate valence by superscript plus and minus signs.
SI units are preferred.
- All figures should be numbered with an arabic number and cited sequentially in the manuscript. All figure captions should be typed double spaced on a separate sheet placed at the end of the manuscript.
The importance of good quality illustrations cannot be overstressed. Good glossy prints are required for all photographs. It is best to submit drawings about twice the final reproduction size (single column width 5 mm; double column width 75 mm). Mechanical lettering is required. Bear in mind that the lettering will be reduced to about 1.5 mm and the lineweight and characters must be able to withstand this reduction without breaking up or filling in. One color page per article will be considered by the Editors for reproduction free of charge, subject to the recommendation of reviewers. Additional color pages will be published at a nominal charge to authors of $850 for each additional page. All color figures will be reproduced in full color in the online edition of the Journal at no cost to authors. Please contact Carol Ann McNelis at 201-748-6009 for further information. If in doubt about the preparation of illustrations, please contact the publisher at the address given in item (1) above.
Computer-generated graphs are acceptable only if they have been printed with a good quality laser printer.
- Authors must submit camera-ready artwork for chemical structures appearing in the paper.
To ensure that your digital graphics are suitable for print purposes, please go to Rapid Inspector?at http://rapidinspector.cadmus.com/wi/index.jsp. This free, stand-alone software application will help you to inspect and verify illustrations right on your computer.
- Number all tables with roman numerals and cite sequentially in the text. Each table and caption should be on a separate sheet appended at the end of the manuscript. Original typescript is required since tabular material will be reproduced directly from copy. If the table is a computer printout, be sure to supply the original output and make sure that the lettering is solid, even, and black.
- Wiley's Journal Styles Are Now in EndNote
EndNote is a software product that we recommend to our journal authors to help simplify and streamline the research process. Using EndNote's bibliographic management tools, you can search bibliographic databases, build and organize your reference collection, and then instantly output your bibliography in any Wiley journal style.
Download Reference Style for this Journal: If you already use EndNote, you can download the reference style for this journal.
How to Order: To learn more about EndNote, or to purchase your own copy, click here.
Technical Support: If you need assistance using EndNote, contact endnote@isiresearchsoft.com, or visit www.endnote.com/support.
Footnotes and references should be cited sequentially in the paper, typed double spaced on a separate sheet, and placed at the end of the paper before the tables and figure captions. Please note the style in the following sample references:
- Fletcher, T. R.; Rosenfeld, R. N. J Am Chem Soc 1985, 107, 2203-2212.
- Stothers, J. B. Carbon-13 NMR Spectroscopy; Academic: New York, 1972; Chapter 2.
For unpublished lectures and symposia, try to supply as much information as possible (title pf paper, date, sponsoring society, location). Please note that journal title abbreviations must conform to the practices of Chemical Abstracts.
- No article can be published unless accompanied by a signed publication agreement, which serves as a transfer of copyright from author to publisher. A publication agreement may be obtained from the editor or the publisher. A copy of the publication agreement appears in most issues of the journal. Only original papers will be accepted and copyright in published papers will be vested in the publisher (In the case of a "work made for hire," the agreement must be signed by the employer).
- It is the responsibility of the author to obtain permission to reproduce copyrighted material in his article.
- All submissions are subject to anonymous review. Authors will be provided with copies of the reviewers' comments.
- All proofs must be corrected and returned to the publisher within 48 hours of receipt. Only correction of typographical errors is permitted. The author will be charged for alterations to text at the proof stage.
- A reprint order form will be sent to the author with the proofs.
- No page charges will be leveled against the author or his institution.
Author Submission Guidelines for Supplementary Material
Supplementary material for articles published in the Journal of Computational Chemistry is now available over the Internet. Supplementary material may include (but is not limited to) video clips, large sections of tabular data, program code, or electronic graphical files that are otherwise not suitable for print media. When submitting material for consideration please follow the guidelines below.
Submission of Supplementary Material
Peer review. Supplementary material must be submitted at the time of peer review. Submit a paper copy of the material (in the case of material that exists in electronic form only, please consult the editor to whom you submitted the paper).
Acceptance and electronic submission. Once material has been accepted by the editors, it must be submitted in electronic form on PC or Macintosh 3.5" diskette, zip disk, or via FTP to ftp.wiley.com (user ID jcc password suppmat; see FTP submission notes below).
All files submitted must be accompanied by a text file named README. The README file should include the following information:
Title of Paper
Authors and their affiliations
Filename, file size, file type
Brief description of material
The data and the README file should be archived together using one of the popular archive protocols such as ZIP, TAR, GZIP, or SIT. If you have more than one piece of supplementary material, you should submit a separate archive for each, with an accompanying README file; however, if it is intended that the multiple files be downloaded as a single unit by the enduser, submit one archive and one README file.
Data file types. There are no restrictions on filetypes of the data that you submit. Please keep in mind, however, that the more universal the filetype the more accessible to the community. The use of popular compression protocols is highly encouraged. If your material is presented in PostScript format, the submission of an accompanying Adobe Acrobat PDF file is encouraged, in that event both formats will be offered to the journal's readers. In cases where PDF files do not accompany a PostScript file, only the Postscript will be offered.
FTP Submission Notes. Submission of accepted material via FTP is encouraged. The FTP address is ftp.wiley.com. When prompted for username enter jcc. When prompted for password enter suppmat. This will lead to a directory reserved for Journal of Computational Chemistry uploads. You will not be able to see a listing of the files in this directory, including the ones that you upload.
Please note: The upload area allows upload only and does not allow downloads. When the FTP is complete, alert the Production Editor via an email to mazzaret@wiley.com. Include your name and the name(s) of the files that you uploaded.
Publication and Access
Supplementary material for published articles will be made available via the Journal of Computational Chemistry World Wide Website (http://www.interscience.wiley.com/jcc).
World Wide Web access. On the top of the page of the journal’s website (http://www.interscience.wiley.com/jcc) click on the “Supplementary Material?button. That will link to a page that lists all supplementary material by journal volume. The title, authors, and volume/page number will in turn be hyperlinked to a page that describes the material in detail and offers a ftp download hyperlink.
Disk Submission Instructions
Please return your final, revised manuscript on disk as well as hard copy.
The hard copy must match the disk.
The Journal strongly encourages authors to deliver the final, revised version of their accepted manuscripts (text, tables, and, if possible, illustrations) on disk. Given the near-universal use of computer word-processing for manuscript preparation, we anticipate that providing a disk will be convenient for you, and it carries the added advantages of maintaining the integrity of your keystrokes and expediting typesetting. Please return the disk submission slip below with your manuscript and labeled disk(s).
Guidelines for Electronic Submission
Text
Storage medium. 3-1/2" high-density disk in IBM MS-DOS, Windows, or Macintosh format.
Software and format. LaTeX is preferred, although manuscripts prepared with any other software and other forms of TeX are acceptable. Refrain from complex formatting; the Publisher will style your manuscript according to the Journal design specifications. Do not use desktop publishing software such as Aldus PageMaker or Quark XPress. If you prepared your manuscript with one of these programs, export the text to a word processing format. Please make sure your word processing program's "fast save" feature is turned off. Please do not deliver files that contain hidden text: for example, do not use your word processor's automated features to create footnotes or reference lists.
File names. Submit the text and tables of each manuscript as a single file. Name each file with your last name (up to eight letters). Text files should be given the three-letter extension that identifies the file format. Macintosh users should maintain the MS-DOS "eight dot three" file-naming convention.
Labels. Label all disks with your name, the file name, and the word processing program and version used.
Illustrations
All print reproduction requires files for full color images to be in a CMYK color space. If possible, ICC or ColorSync profiles of your output device should accompany all digital image submissions.
Storage medium. Submit as separate files from text files, on separate disks or cartridges. If feasible, full color files should be submitted on separate disks from other image files. 3-1/2" high-density disks, CD, Iomega Zip, and 5 1/4" 44- or 88-MB SyQuest cartridges can be submitted. At authors' request, cartridges and disks will be returned after publication.
Software and format. All illustration files should be in TIFF or EPS (with preview) formats. Do not submit native application formats.
Resolution. Journal quality reproduction will require greyscale and color files at resolutions yielding approximately 300 ppi. Bitmapped line art should be submitted at resolutions yielding 600-1200 ppi. These resolutions refer to the output size of the file; if you anticipate that your images will be enlarged or reduced, resolutions should be adjusted accordingly.
File names. Illustration files should be given the 2- or 3-letter extension that identifies the file format used (i.e., .tif, .eps).
Labels. Label all disks and cartridges with your name, the file names, formats, and compression schemes (if any) used. Hard copy output must accompany all files.
Editorial Board
E d i t o r s
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William L. Jorgensen
Department of Chemistry
Yale University
PO Box 208107
New Haven, CT 06520-8107
Tel: 203-432-6278
Fax: 203-432-6299
E-mail: jcc.editor@yale.edu
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Gernot Frenking
Fachbereich Chemie
Philipps-Universität Marburg
Hans-Meerwein-Strasse
D-35032 Marburg, Germany
Tel: 49-6421-282-5563
Fax: +49-6421-282-5566 or -8917
E-mail: frenking@chemie.uni-marburg.de
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Hiroshi Nakatsuji
Department of Synthetic Chemistry
and Biological Chemistry
Graduate School of Engineering
Kyoto University
Kyoto 606-8501, Japan
Tel: 81-75-753-5653
Fax: 81-75-753-5910
E-mail: hiroshi@sbchem.kyoto-u.ac.jp
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E d i t o r s ?E m e r i t i
Norman L. Allinger
University of Georgia, USA
Paul von R. Schleyer
University of Georgia, USA
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A s s i s t a n t ?E d i t o r s
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Peter R. Schreiner
Institute of Organic Chemistry
Justus-Liebig-Universität Giessen
Heinrich-Buff-Ring 58
D-35392 Giessen, Germany
Tel: +49-641-9934-300
Fax: +49-641-9934-309
E-mail: Peter.R.Schreiner@org.Chemie.uni-giessen.de |
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E d i t o r i a l ?A d v i s o r y ?B o a r d
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Yitzhak Apeloig
Department of Chemistry
Technion-Israel Institute of Technology
Technion City
Haifa 32000, Israel
Tel: 972-4-829-3721/3727
Fax: 972-4-829-3721/823-3735
E-mail: chrapel@techunix.technion.ac.il
F. Matthias Bickelhaupt
Afdeling Theoretische Chemie
Scheikundig Laboratorium der
Vrije Universiteit
De Boelelaan 1083
NL-1081 HV Amsterdam, The Netherlands
Tel: +31-20-44-47-617
Fax: +31-20-44-47-629
E-mail: bickel@chem.vu.nl
Richard A. Friesner
Department of Chemistry
Columbia University
3000 Broadway Road
MC 3167
New York, NY 10027
Tel: 212-854-7606
Fax: 212-854-7454
E-mail: rich@chem.columbia.edu
Kimihiko Hirao
Department of Applied Chemistry
Faculty of Engineering
University of Tokyo
7-3-1 Hongo, Bunkyo-ku
Tokyo 113, Japan
Tel: 81-3-5841-7241
Fax: 81-3-5841-7241
E-mail: hirao@qcl.t.u-tokyo.ac.jp
Ken Houk
Department of Chemistry
University of California
Los Angeles, CA 90024
Tel: 310-206-0515
Fax: 310-206-1843
E-mail: houk@chem.ucla.edu
Eluvathingal D. Jemmis
School of Chemistry
University of Hyderabad
Hyderabad 500 046, India
Tel: 91-40-301-0917
Fax: 91-40-301-2460
E-mail: jemmis@uohyd.ernet.in
Martin Karplus
Department of Chemistry and Chemical Biology
12 Oxford Street
Harvard University
Cambridge, MA 02138
Tel: 617-495-4018
Fax: 617-496-3204
E-mail: marci@tammy.harvard.edu
Elfi Kraka
Department of Theoretical Chemistry
University of Goteborg
Reutersgatan 2, Box 460
S-405 30 Goteborg, Sweden
Fax: 46-31-773-5590
E-mail: cremer@theoc.gu.se
Richard Lavery
Laboratoire de Biochimie Theorique
Institut de Biologie Physico-Chimique
13, rue Pierre et Marie Curie
75005 Paris, France
Tel: 33-58-41-50-16
Fax: 33-58-41-50-26
E-mail: rlavery@ibpc.fr
Keiji Morokuma
Department of Chemistry
Emory University
Atlanta, GA 30322
E-mail: morokuma@euch4e.chem.emory.edu
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Modesto Orozco
Departamento de Bioquimica I Biologia Molecular
Facultat de Quimica
Universitat de Barcelona
Marti I Franques 1
08028 Barcelona, Spain
Tel: 34-93-402-1719
Fax: 34-93-402-1219
E-mail: modesto@luz.bq.ub.es
Peter Pulay
Department of Chemistry
University of Arkansas
Fayetteville, AR 72701
Tel: 501-575-6612
Fax: 501-575-4094
E-mail: pulay@uark.edu
Leo Radom
Research School of Chemistry
The Australian National
University
Canberra, A.C.T. 0200
Australia
Tel: 61-2-6249-4258
Fax: 61-2-6249-0750
E-mail: radom@rsc.anu.edu.au
Graham Richards
New Chemistry Laboratory
University of Oxford
South Parks Road
Oxford OX1 3QH, UK
Tel: 44-865-275-908
Fax: 44-865-275-905
E-mail: graham.richards@chem.ox.ac.uk
Dennis Salahub
Steacie Institute for Molecular Sciences
National Research Council of Canada
100 Sussex Drive
Ottawa, Ontario K1A 0R6
Canada
E-mail: Dennis.Salahub@nrc.ca
Harold A. Scheraga
Baker Laboratory of Chemistry
Cornell University
Ithaca, NY 14853-1301
Tel: 607-255-4034
Fax: 607-254-4700
E-mail: has5@cornell.edu
Sason Shaik
Hebrew University
Department of Chemistry
91904 Jerusalem, Israel
Tel: 972-2-6585909
Fax: 972-2-6584680
E-mail: sason@yfaat.ch.huji.ac.il
Walter Thiel
Max-Planck-Insitut für Kohlenforschung
Kaiser-Wilhelm-Platz 1
D-45470 Muelheim, Germany
Tel: 49-208-306-2150 or 2151
Fax: 49-208-306-2996
E-mail: thiel@mpi-muelheim.mpg.de
Wilfred F. van Gunsteren
Physical Chemistry
ETH Zentrum
CH-8092 Zürich, Switzerland
Tel: 41-1-632-5502
Fax: 41-1-632-1039
E-mail: wfvgn@igc.phys.chem.ethz.ch
Kenneth B. Wiberg
Department of Chemistry
Yale University
P.O. Box 8107
New Haven, CT 06520
Tel: 203-432-5160
Fax: 203-432-6144
E-mail: kenneth.wiberg@yale.edu
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H o n o r a r y ?E d i t o r i a l ?B o a r d
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Enrico Clementi
Department of Chemistry
University L. Pasteur, 3
rue de l'Universit?BR>67084 Strasbourg, France
Joyce Kaufman
Department of Chemistry
Johns Hopkins University
Baltimore, MD 21218
Tel: 301-516-7417
John A. Pople
Department of Chemistry
Northwestern University
2145 Sheridan Road
Wilmette, IL 60208
Tel: 847-491-3403
E-mail: pople@lithium.chem.nwu.edu
Alberte Pullman
Institut de Biologie Physico-Chimique
13, rue Pierre et Marie Curie
75005 Paris, France
Andrew Streitwieser, Jr.
University of California
Berkeley, CA
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