From owner-chemistry@ccl.net Mon Jan 7 11:01:00 2013 From: "Stefan Guessregen stefan.guessregen:-:sanofi.com" To: CCL Subject: CCL: REMINDER: 27th Molecular Modelling Workshop 2013 in Erlangen Message-Id: <-48045-130107105834-18336-0yNP4KeTXFGa2DL8UHk+iQ{:}server.ccl.net> X-Original-From: "Stefan Guessregen" Date: Mon, 7 Jan 2013 10:58:33 -0500 Sent to CCL by: "Stefan Guessregen" [stefan.guessregen-.-sanofi.com] Dear Colleagues, I would like to wish all of you a happy new year 2013 and remind you that the deadline for registration and submission of abstracts to the 27th Molecular Modeling Workshop is approaching rapidly! Furthermore, Im pleased to announce that there will be a fourth plenary lecture given by Prof. Jamshed Anwar. Best regards, Stefan Guessregen ===================================================================== 27th Molecular Modelling Workshop 2013 Feb., 25th-27th in Erlangen Dear Colleagues, I would like to bring to your attention that the 27th Molecular Modeling Workshop will be taking place in Erlangen from February 25th to 27th 2013. The goal of the Workshop is to give young scientists, especially PhD students and Post-Docs, the chance to present their current research, and colleagues from the industry will be able to gain an overview about current academic research. Contributions from all areas of molecular modelling, life sciences to materials are highly welcome. We are pleased to announce that the following scientists (in alphabetical order) have agreed to give plenary lectures: Prof. Jamshed Anwar (University of Bradford) Dr. Hans Matter (Sanofi) Prof. Carsten Schmuck (University Duisburg-Essen) Prof. Susan B. Sinnott (University of Florida) For any further information regarding the program, registration, location, and accommodation, please refer to the following website: http://mmws2013.mgms-ds.de/ The deadline for registration is 25th January 2013. Best regards Stefan Guessregen Dr. Stefan Guessregen Sanofi-Aventis Deutschland GmbH R&D LGCR/Struct.,Design & Informatics FF Industriepark Hoechst Bldg. G877, Room 029 D-65926 Frankfurt am Main t: +49 69 305 26616 f: +49 69 305 942 333 w:www.sanofi.de *********************************************************************** Sanofi-Aventis Deutschland GmbH Sitz der Gesellschaft: Frankfurt am Main Handelsregister: Frankfurt am Main, Abt. B Nr. 40661 Vorsitzender des Aufsichtsrats: Hanspeter Spek - Geschftsfhrer: Dr. Martin Siewert (Vorsitzender), Dr. Matthias Braun, Prof. Dr. Jochen Maas, Dr. Klaus Menken, Stefan Oelrich, Dr. Heinz Riederer, Dr. Emmanuel Siregar *********************************************************************** From owner-chemistry@ccl.net Mon Jan 7 17:56:00 2013 From: "Subrahmanyam Sappati subrahmanyamsappati.:.gmail.com" To: CCL Subject: CCL: How to do ACID analysis? Message-Id: <-48046-130107113132-6278-UP1pVvE8MvjmwdYTJ91/VQ[#]server.ccl.net> X-Original-From: Subrahmanyam Sappati Content-Type: multipart/alternative; boundary=f46d043743effaade204d2b55b62 Date: Mon, 7 Jan 2013 22:01:19 +0530 MIME-Version: 1.0 Sent to CCL by: Subrahmanyam Sappati [subrahmanyamsappati _ gmail.com] --f46d043743effaade204d2b55b62 Content-Type: text/plain; charset=ISO-8859-1 Dear cclrs, I would like to do a anisotropy of the current-induced density (ACID) plot for a organic molecules using gussian 09 suite. I optimized the molecule then I did NMR CGST calculations. From that I got chk file. I converted to fchk file and I am unable to get current density from that. Current density option is not activated in gview to generated cube file. thanking you On Thu, Mar 15, 2012 at 2:43 PM, cina foroutan canyslopus*_*yahoo.co.uk < owner-chemistry:-:ccl.net> wrote: > Dear RV, > > I can introduce a quantitative, alternative for ACID, which provides very > detailed information about the strengths of the local and global, in-plane > and out-of-plane currents in every molecule. You can employ intra- and > inter-atomic magnetizability data, within the context of the QTAIM, to gain > insight about the patterns of electronic currents in your molecule. > Intra-atomic magnetizability. These computations can be done by AIMAll > suite of programs. For details of computations and interpretation of data > see J. Phys. Chem. A, 2011, 115, 12555. > The out-of-plane interatomic magnetizability is a quite new index that > could be used for assessing magnetic aromaticity among various types of > molecules. You can also compute contributions of each individual orbital in > the total magnetizability/aromaticity of your molecule quite simply. > This tool is superior to conventional aromaticity indices. Just be careful > for comparing the magnetic aromaticity of two molecules you must be sure > that their atoms are of the same type. The other magnetic aromaticity > indices, e.g. NICS, ARCS, etc., have the similar problem although no one > have ever told it! For details of the factors that affect the magnetic > indices see: J. Compute Chem 2011, 32, 2422; Phys. Chem. Chem. Phys. 2010, > 12, 12630; Phys. Chem. Chem. Phys. 2011, 13, 12655 and J. Phys. Chem. A, > 2011, 115, 12708. > If you had any question, do not hesitate and directly contact me. > > Cina Foroutan-Nejad, PhD > School of Chemistry, University College of Science, > University of Tehran, Tehran, Iran. > http://independent.academia.edu/CinaForoutanNejad > ======================================================================= > > > ------------------------------ > *From:* rv solo rvsolo]|[gmail.com > *To:* "Foroutan-Nejad, Cina " > *Sent:* Wednesday, 14 March 2012, 22:52 > *Subject:* CCL: How to do ACID analysis? > > > Sent to CCL by: "rv solo" [rvsolo-*-gmail.com] > Dear cclrs, > > i would like to do a anisotropy of the current-induced density > (ACID) plot for a organic molecule. Could any one suggest me to use a > convenient free program? I am looking forward to hearing from you cclrS. > > thanking you > > RV solo> the strange characters on the top line to the ]|[ sign. You can also> > E-mail to subscribers: CHEMISTRY]|[ccl.net or use:> > E-mail to administrators: CHEMISTRY-REQUEST]|[ccl.net or use> **> > > > > -- Subrahmanyam.Sappati Ph. D. C/o Dr. Prasenjit Ghosh Solid Stae Chemistry IISER PUNE Pin code : 411 008 Phone : +91 94 93 59 35 18 --f46d043743effaade204d2b55b62 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear cclrs,

=A0 =A0 =A0 =A0=A0 I would like to do a anisotropy of the current-induced density =A0(ACID) plot for a organic molecules using gussian 09 suite. I optimized= the molecule then I did NMR CGST calculations. From that I got chk file. I= converted to fchk file and=A0 I am unable to get current density from that= . Current density option is not activated in gview to generated cube file.
thanking you

On Thu, Mar 15, 2012 at 2:43= PM, cina foroutan canyslopus*_*yahoo.co.uk<= /a> <owner-chemistry:-:ccl.net> wrote:
Dear RV,

I can introduce a quantitative, alternative for ACID, which prov= ides very detailed information about the strengths of the local and global,= in-plane and out-of-plane currents in every molecule. You can employ intra= - and inter-atomic magnetizability data, within the context of the QTAIM, t= o gain insight about the patterns of electronic currents in your molecule. = Intra-atomic magnetizability. These computations can be done by AIMAll suit= e of programs. For details of computations and interpretation of data see J= . Phys. Chem. A, 2011, 115, 12555.
The out-of-plane interatomic magnetizability is a quite new inde= x that could be used for assessing magnetic aromaticity among various types= of molecules. You can also compute contributions of each individual orbital in the total magnetizability/aromaticity of your molecule quite si= mply.
This tool is superior to conventional aromatic= ity indices. Just be careful for comparing the magnetic aromaticity of two = molecules you must be sure that their atoms are of the same type. The other= magnetic aromaticity indices, e.g. NICS, ARCS, etc., have the similar prob= lem although no one have ever told it! For details of the factors that affe= ct the magnetic indices see: J. Compute Chem 2011, 32, 2422; Phys. Chem. Ch= em. Phys. 2010, 12, 12630; Phys. Chem. Chem. Phys. 2011, 13, 12655 and J. P= hys. Chem. A, 2011, 115, 12708.
If you had any question, do not hesitate and direct= ly contact me.

Cina Foro= utan-Nejad, PhD
School of Chemistry, University Coll= ege of Science,
University of Tehran, Tehran, Iran.
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D


<= /div>
From: rv solo rvsolo]|[gmail.com <owner-chemistry]|[ccl.net>
To: "Foroutan-Nejad, C= ina " <canyslopus]|[yahoo.co.uk>
Sent:= Wednesday, 14 March 2012, 22:52
Subject: CCL: How to do ACI= D analysis?


Sent to CCL by: "rv=A0 solo&quo= t; [rvsolo-*-gmail.com]Dear cclrs,

=A0 =A0 =A0 =A0 i would like to do a anisotropy of the= current-induced density=A0 (ACID) plot for a organic molecule. Could any o= ne suggest me to use a convenient free program? I am looking forward to hea= ring from you cclrS.

thanking you

RV solo



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--

Subrahmanyam.Sappati
Ph. D.
C/o Dr. Prasenjit Ghosh
Solid Stae Chemistry
IISER PUNE
Pin code : 411 008

Phone : +91 94 93 59 35 18

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