From owner-chemistry@ccl.net Tue Jul 11 01:08:01 2006 From: "Wolf-D. Ihlenfeldt wdi!A!xemistry.com" To: CCL Subject: CCL: RXN to SMIRKS Message-Id: <-32100-060711001124-6792-HaamKafta64er9bmmaUKig,+,server.ccl.net> X-Original-From: "Wolf-D. Ihlenfeldt" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="us-ascii" Date: Mon, 10 Jul 2006 23:09:00 -0400 MIME-Version: 1.0 Sent to CCL by: "Wolf-D. Ihlenfeldt" [wdi^-^xemistry.com] Didier, that is not difficult. Download the academic version of the CACTVS chemoinformatics toolkit from www.xemistry.com/academic. Use the standard interpreter csts to run a trivial script: csts -f script.tcl in.rxn out.smi ----snip-----script.tcl---- set fh [molfile open [lindex $argv 1] w format smiles] molfile write $fh [molfile hread [lindex $argv 0]] molfile close $fh -----snip----- Please contact me directly if you have any questions. Regards W. D. Ihlenfeldt Xemistry GmbH wdi ~ xemistry.com > -----Original Message----- > From: owner-chemistry ~ ccl.net [mailto:owner-chemistry ~ ccl.net] > Sent: Monday, July 10, 2006 9:37 PM > To: Ihlenfeldt, W.d. > Subject: CCL: RXN to SMIRKS > > Sent to CCL by: "Didier ROGNAN" [didier.rognan(-)pharma.u-strasbg.fr] > Dear colleagues, > > > > Has anyone a free routine able to convert a MDL rxn file into SMIRKS ? > > > > Many thanks for your answer > > Kind regards > > -------------------------------------------------------------- > --------------------------------- > Dr. Didier ROGNAN > Directeur de Recherche > CNRS UMR 7175-LC1 > Institut Gilbert-Laustriat > 74, route du Rhin, B.P.24 > F-67401 Illkirch > > direct line: +33 (0)3 90 24 42 35 > secretary: +33(0)3 90 24 42 20 > fax: +33 (0)3 90 24 43 10 > email: didier.rognan__pharma.u-strasbg.fr > www:http://bioinfo-pharma.u-strasbg.fr > > > > -= This is automatically added to each message by the mailing > script =- To recover the email address of the author of the > message, please change the strange characters on the top line > to the ~ sign. You can also look up the X-Original-From: line > in the mail header.> Conferences: > http://server.ccl.net/chemistry/announcements/conferences/ > > Search Messages: http://www.ccl.net/htdig (login: ccl, > Password: search)> > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ > -+-+-+-+-+ > > > > From owner-chemistry@ccl.net Tue Jul 11 03:43:00 2006 From: "Gilles Frapper gilles.frapper-*-univ-poitiers.fr" To: CCL Subject: CCL:G: NBO Message-Id: <-32101-060711034224-29549-bc2gnNhguOl/f2xFqn4yQw#%#server.ccl.net> X-Original-From: "Gilles Frapper" Date: Tue, 11 Jul 2006 03:42:24 -0400 Sent to CCL by: "Gilles Frapper" [gilles.frapper*_*univ-poitiers.fr] Dear all, What are the keywords to calculate the bond orders using NBO 3.1 in G03 ? (keywords: pop=nboread ; end of the section: nbo ????? end) in what section of the output may I read the informations ? Merci. Gilles From owner-chemistry@ccl.net Tue Jul 11 04:17:01 2006 From: "tarig elshaarany mohamed shaarany_11~~yahoo.com" To: CCL Subject: CCL:G: IRC CALCULATIONS Message-Id: <-32102-060711041242-8454-ThTYOxmeFBBtcSpGE8wULw/a\server.ccl.net> X-Original-From: "tarig elshaarany mohamed" Date: Tue, 11 Jul 2006 04:12:41 -0400 Sent to CCL by: "tarig elshaarany mohamed" [shaarany_11[A]yahoo.com] DEAR:CCLers i have some questions (1)how to make an input file to do QST2 calculations by molda i.e how to connect between reactants input and product input in G03 calculations? (2)how to insert FC in the input to do IRC calculations ? (3) is there any option in g03 to change a Z -matrix input to internal coordinate input? I will thanks a lot tarig el shaarany U OF KH From owner-chemistry@ccl.net Tue Jul 11 07:20:01 2006 From: "Stan van Gisbergen vangisbergen]=[scm.com" To: CCL Subject: CCL: Amsterdam Density Functional software, version ADF2006 released Message-Id: <-32103-060711065210-5742-9Tyl6CneRRwjmCU0Pp8z3w]_[server.ccl.net> X-Original-From: Stan van Gisbergen Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII; format=flowed Date: Tue, 11 Jul 2006 11:55:34 +0200 Mime-Version: 1.0 (Apple Message framework v619.2) Sent to CCL by: Stan van Gisbergen [vangisbergen .. scm.com] Dear CCL subscribers, The Amsterdam Density Functional package (ADF) is a leading software package for quantum chemistry research using Density Functional Theory (DFT). Strong points include: - many properties and environment models for almost any molecule - excels at transition metal and heavy element compounds. Scientific Computing & Modelling (SCM) proudly announces the release of version ADF2006: * First release of BAND-GUI to set up and visualize results of periodic structure calculations * ADF-GUI improvements: fragment support, easy building of inorganic compounds, QM/MM calculations on proteins, visualization of spin-orbit results * Analytic second derivatives for fast and robust frequency calculations at the GGA level * Hybrid functionals (such as B3LYP) supported during SCF * Spin-orbit coupled TDDFT, frozen-density embedding, resonance Raman. * Check the release notes for other enhancements: http://www.scm.com/Doc/Doc2006.01/Background/Updates/page1.html For more information on ADF: * Get a free one-month trial: http://www.scm.com/SCMForms/TrialRequest.jsp * contact us for an ADF2006 overview presentation and a brochure. Best regards, Stan van Gisbergen, on behalf of the SCM team. http://www.scm.com E-mail: info a scm.com From owner-chemistry@ccl.net Tue Jul 11 07:55:00 2006 From: "Dipankar Roy dipankarroy,iitb.ac.in" To: CCL Subject: CCL:G: NBO Message-Id: <-32104-060711062513-29539-kba7DIcwqkQudfVRoKUWMQ_+_server.ccl.net> X-Original-From: "Dipankar Roy" Content-Transfer-Encoding: 8bit Content-Type: text/plain;charset=iso-8859-1 Date: Tue, 11 Jul 2006 15:49:34 +0530 (IST) MIME-Version: 1.0 Sent to CCL by: "Dipankar Roy" [dipankarroy.\a/.iitb.ac.in] Hi, ROUTE section use pop=nboread and at the end (end of geometry specification) put a line gap and use $nbo bndidx $end That will do. -dipankar Roy > Sent to CCL by: "Gilles Frapper" [gilles.frapper*_*univ-poitiers.fr] > Dear all, > > What are the keywords to calculate the bond orders using NBO 3.1 in G03 ? > > (keywords: pop=nboread ; > end of the section: nbo ????? end) > > in what section of the output may I read the informations ? > > Merci. > > Gilles> > > > *********************************************** Dipankar Roy Graduate Student of Prof. R. B. Sunoj Computational Chemistry Laboratoty Dept. of Chemistry Indian Institute of Technology, Bombay India - 400076 Phone: +91-22-2576-4130(lab) URL: http://www.geocities.com/dipankar_roy79/dipankar.html *********************************************** GETTING A SIMPLE ANSWER FROM A PROFESSOR IS LIKE GETTING A THIMBLE OF WATER FROM A FIRE HYDRANT. - PROF. LEN SHAPIRO, NDSU From owner-chemistry@ccl.net Tue Jul 11 08:30:00 2006 From: "Irena Efremenko irena.efremenko::weizmann.ac.il" To: CCL Subject: CCL:G: NBO Message-Id: <-32105-060711081833-27314-4d/JKss3LwfGytZ5FMwRFg(a)server.ccl.net> X-Original-From: Irena Efremenko Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Tue, 11 Jul 2006 15:18:01 +0300 MIME-Version: 1.0 Sent to CCL by: Irena Efremenko [irena.efremenko###weizmann.ac.il] nboread requires additional input. In your case, you need blank line $nbo bndidx $end blank line after geometry specification. Gilles Frapper gilles.frapper-*-univ-poitiers.fr wrote: > Sent to CCL by: "Gilles Frapper" [gilles.frapper*_*univ-poitiers.fr] > Dear all, > > What are the keywords to calculate the bond orders using NBO 3.1 in G03 ? > > (keywords: pop=nboread ; > end of the section: nbo ????? end) > > in what section of the output may I read the informations ? > > Merci. > > Gilles> > -- ****** Dr. Irena Efremenko Dept. of Organic Chemistry Weizmann Institute of Science 76100 Rehovot, Israel Phone: +972 8 9343680 FAX: +972 8 9344142 Email: irena.efremenko[*]weizmann.ac.il ****** From owner-chemistry@ccl.net Tue Jul 11 09:04:01 2006 From: "Ian Hovell hovell_+_cetem.gov.br" To: CCL Subject: CCL:G: How to calculate reaction rates without transition states? Message-Id: <-32106-060711081121-24944-Qx/8eilJSJNHhUaJwHX+eQ!A!server.ccl.net> X-Original-From: Ian Hovell Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Tue, 11 Jul 2006 08:32:11 -0300 MIME-Version: 1.0 Sent to CCL by: Ian Hovell [hovell[a]cetem.gov.br] Hi I had the same problem recently. I got round it by first finding a starting transitional geometry using hyperchem using a low level calculation Am1 or PM3 and then used the result in G03 at a higher level. Hope this helps Ian Zhe Li lizhe3#%#mail.ustc.edu.cn wrote: >Sent to CCL by: "Zhe Li" [lizhe3(0)mail.ustc.edu.cn] >For example, a coordination reaction: PH3+Pd(PH3)->Pd(PH3)2, I can not >find the transition state of this reaction, at least with Gaussian. Then >how can I calculate the reaction rate?> >Search Messages: http://www.ccl.net/htdig (login: ccl, Password: >search)> > > > > From owner-chemistry@ccl.net Tue Jul 11 09:57:01 2006 From: "kevin abbot kevanabbot###yahoo.com" To: CCL Subject: CCL: simulate lipid bilayers Message-Id: <-32107-060710095105-28161-CglknIgecFvzZMTVLsr37w%%server.ccl.net> X-Original-From: kevin abbot Content-Transfer-Encoding: 8bit Content-Type: multipart/alternative; boundary="0-841434096-1152535847=:58892" Date: Mon, 10 Jul 2006 05:50:47 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: kevin abbot [kevanabbot:+:yahoo.com] --0-841434096-1152535847=:58892 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit You can use CHARMM software. Check into the forum at www.charmm.org Regards Kevin "andras.borosy/agivaudan.com" wrote: Sent to CCL by: andras.borosy(_)givaudan.com This is a multipart message in MIME format. --=_alternative 005963F5C12571A3_= Content-Type: text/plain; charset="ISO-8859-2" Content-Transfer-Encoding: quoted-printable Dear Colleagues, I wish to simulate lipid bilayers containing small organic molecules.=20 Which software do I need for that? Regards, Andr=E1s --=_alternative 005963F5C12571A3_= Content-Type: text/html; charset="ISO-8859-2" Content-Transfer-Encoding: quoted-printable Dear Colleagues, I wish to simulate lipid bilayers co= ntaining small organic molecules. Which software do I need for that? Regards, Andr=E1s --=_alternative 005963F5C12571A3_=--http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt--------------------------------- Want to be your own boss? Learn how on Yahoo! Small Business. --0-841434096-1152535847=:58892 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: 8bit
You can use CHARMM software.
Check into the forum at www.charmm.org
 
Regards
 
Kevin

"andras.borosy/agivaudan.com" <owner-chemistry#%#ccl.net> wrote:
Sent to CCL by: andras.borosy(_)givaudan.com


This is a multipart message in MIME format.
--=_alternative 005963F5C12571A3_=
Content-Type: text/plain; charset="ISO-8859-2"
Content-Transfer-Encoding: quoted-printable

Dear Colleagues,

I wish to simulate lipid bilayers containing small organic molecules.=20
Which software do I need for that?

Regards,

Andr=E1s

--=_alternative 005963F5C12571A3_=
Content-Type: text/html; charset="ISO-8859-2"
Content-Transfer-Encoding: quoted-printable



Dear Colleagues,



I wish to simulate lipid bilayers co=
ntaining
small organic molecules. Which software do I need for that?



Regards,



Andr=E1s


--=_alternative 005963F5C12571A3_=--


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Want to be your own boss? Learn how on Yahoo! Small Business. --0-841434096-1152535847=:58892-- From owner-chemistry@ccl.net Tue Jul 11 10:48:00 2006 From: "Shobe, David dshobe,+,sud-chemieinc.com" To: CCL Subject: CCL:G: How to calculate reaction rates without transition states? Message-Id: <-32108-060711103748-12784-2AEzyXEopGJV+9qSif+eTA+/-server.ccl.net> X-Original-From: "Shobe, David" Content-class: urn:content-classes:message Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-1" Date: Tue, 11 Jul 2006 16:37:25 +0200 MIME-Version: 1.0 Sent to CCL by: "Shobe, David" [dshobe(_)sud-chemieinc.com] I don't know the solution to this problem, but I might have a hint. In such cases the only "barrier" to the reaction is entropy. In other words, the reaction rate depends on the frequency of the reactants meeting in a suitable relative orientation. But I don't remember the formula for this. --David Shobe, Ph.D., M.L.S. Süd-Chemie, Inc. phone (502) 634-7409 fax (502) 634-7724 Don't bother flaming me: I'm behind a firewall. -----Original Message----- > From: owner-chemistry%a%ccl.net [mailto:owner-chemistry%a%ccl.net] Sent: Monday, July 10, 2006 10:26 PM To: Shobe, David Subject: CCL:G: How to calculate reaction rates without transition states? Sent to CCL by: "Zhe Li" [lizhe3(0)mail.ustc.edu.cn] For example, a coordination reaction: PH3+Pd(PH3)->Pd(PH3)2, I can not find the transition state of this reaction, at least with Gaussian. Then how can I calculate the reaction rate?http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txtThis e-mail message may contain confidential and / or privileged information. If you are not an addressee or otherwise authorized to receive this message, you should not use, copy, disclose or take any action based on this e-mail or any information contained in the message. If you have received this material in error, please advise the sender immediately by reply e-mail and delete this message. Thank you. From owner-chemistry@ccl.net Tue Jul 11 17:18:01 2006 From: "dedey#%#alumni.bilkent.edu.tr" To: CCL Subject: CCL:G: How to calculate reaction rates without transition states? Message-Id: <-32109-060711171032-20688-s3aSFgcUJsmgpR/ci2TDgA[a]server.ccl.net> X-Original-From: Date: Tue, 11 Jul 2006 23:19:58 EEST Sent to CCL by: [dedey\a/alumni.bilkent.edu.tr] In cases like radical association or dissociation occurs there is really no TS. H2 => 2H or the reverse rxn is a very useful example. But calculation of rxn rates is still possible. We have done some examples. The paper below is very helpful... Microcanonical Variational Theory of Radical Recombination by Inversion of Interpolated Partition Function, with Examples Wendell Forst, J Phys Chem 1991 95 3612-3620 > Sent to CCL by: "Shobe, David" [dshobe(_)sud-chemieinc.com] > I don't know the solution to this problem, but I might have a hint. > > In such cases the only "barrier" to the reaction is entropy. In other words, the reaction rate depends on the frequency of the reactants meeting in a suitable relative orientation. But I don't remember the formula for this. > > --David Shobe, Ph.D., M.L.S. > Süd-Chemie, Inc. > phone (502) 634-7409 > fax (502) 634-7724 > > Don't bother flaming me: I'm behind a firewall. > > > > -----Original Message----- > > From: owner-chemistryÌl.net [mailto:owner-chemistryÌl.net] > Sent: Monday, July 10, 2006 10:26 PM > To: Shobe, David > Subject: CCL:G: How to calculate reaction rates without transition states? > > Sent to CCL by: "Zhe Li" [lizhe3(0)mail.ustc.edu.cn] For example, a coordination reaction: PH3+Pd(PH3)->Pd(PH3)2, I can not find the transition state of this reaction, at least with Gaussian. Then how can I calculate the reaction rate?http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txtThis e-mail message may contain confidential and / or privileged information. If you are not an addressee or otherwise authorized to receive this message, you should not use, copy, disclose or take any action based on this e-mail or any information contained in the message. If you have received this material in error, please advise the sender immediately by reply e-mail and delete this message. > Thank you.> > -- Yavuz Dede Comp. Chem. Lab. +90 312 210 3187 METU Ankara From owner-chemistry@ccl.net Tue Jul 11 19:38:00 2006 From: "Samuel C Flores samuel.flores^^yale.edu" To: CCL Subject: CCL:G: accounting for counterions in implicit solvent? Message-Id: <-32110-060711193615-19100-iHRlm8x0u78wybGFCIJNlA^^^server.ccl.net> X-Original-From: "Samuel C Flores" Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-1" Date: Tue, 11 Jul 2006 19:35:40 -0400 MIME-Version: 1.0 Sent to CCL by: "Samuel C Flores" [samuel.flores(0)yale.edu] Hi Guys, Is there an implicit solvent code available that takes into account the effect of counterions? I have several positive charges in my protein, so if I use plain vanilla implicit solvent models in TINKER, the protein denatures slightly. I would prefer to use TINKER or CHARMm, but will consider other academic codes. -----Original Message----- > From: owner-chemistry*ccl.net [mailto:owner-chemistry*ccl.net] Sent: Tuesday, July 11, 2006 12:42 PM To: Flores, Samuel Subject: CCL:G: How to calculate reaction rates without transition states? Sent to CCL by: "Shobe, David" [dshobe(_)sud-chemieinc.com] I don't know the solution to this problem, but I might have a hint. In such cases the only "barrier" to the reaction is entropy. In other words, the reaction rate depends on the frequency of the reactants meeting in a suitable relative orientation. But I don't remember the formula for this. --David Shobe, Ph.D., M.L.S. Süd-Chemie, Inc. phone (502) 634-7409 fax (502) 634-7724 Don't bother flaming me: I'm behind a firewall. -----Original Message----- > From: owner-chemistry%ccl.net [mailto:owner-chemistry%ccl.net] Sent: Monday, July 10, 2006 10:26 PM To: Shobe, David Subject: CCL:G: How to calculate reaction rates without transition states? Sent to CCL by: "Zhe Li" [lizhe3(0)mail.ustc.edu.cn] For example, a coordination reaction: PH3+Pd(PH3)->Pd(PH3)2, I can not find the transition state of this reaction, at least with Gaussian. Then how can I calculate the reaction rate?http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemi stry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txtThis e-mail message may contain confidential and / or privileged information. If you are not an addressee or otherwise authorized to receive this message, you should not use, copy, disclose or take any action based on this e-mail or any information contained in the message. If you have received this material in error, please advise the sender immediately by reply e-mail and delete this message. Thank you.http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Tue Jul 11 21:49:01 2006 From: "vishal rai vishaliitb-,-gmail.com" To: CCL Subject: CCL:G: NBO Message-Id: <-32111-060711132356-19880-WlO8yXL2cxIi7Uy4g84NHg%a%server.ccl.net> X-Original-From: "vishal rai" Content-Type: multipart/alternative; boundary="----=_Part_1538_28234629.1152632325013" Date: Tue, 11 Jul 2006 21:08:45 +0530 MIME-Version: 1.0 Sent to CCL by: "vishal rai" [vishaliitb..gmail.com] ------=_Part_1538_28234629.1152632325013 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit Content-Disposition: inline Check out the link http://www.gaussian.com/g_ur/k_population.htm -- Vishal Rai, Graduate Student of Dr. I. N. N. Namboothiri, Organic Synthesis and Physical Organic Chemistry Group, Department of Chemistry, Indian Institute of Technology Bombay, Powai, Mumbai - 400 076 India. On 7/11/06, Dipankar Roy dipankarroy,iitb.ac.in wrote: > > Sent to CCL by: "Dipankar Roy" [dipankarroy.^-^.iitb.ac.in] > Hi, > ROUTE section use pop=nboread > and at the end (end of geometry specification) put a line gap and use > $nbo bndidx $end > That will do. > -dipankar Roy > > > Sent to CCL by: "Gilles Frapper" [gilles.frapper*_*univ-poitiers.fr] > > Dear all, > > > > What are the keywords to calculate the bond orders using NBO 3.1 in G03 > ? > > > > (keywords: pop=nboread ; > > end of the section: nbo ????? end) > > > > in what section of the output may I read the informations ? > > > > Merci. > > > > Gilles> > > > > > > > > > *********************************************** > Dipankar Roy > Graduate Student of Prof. R. B. Sunoj > Computational Chemistry Laboratoty > Dept. of Chemistry > Indian Institute of Technology, Bombay > India - 400076 > Phone: +91-22-2576-4130(lab) > URL: http://www.geocities.com/dipankar_roy79/dipankar.html > *********************************************** > > GETTING A SIMPLE ANSWER FROM A PROFESSOR IS LIKE > GETTING A THIMBLE OF WATER FROM A FIRE HYDRANT. > - PROF. LEN SHAPIRO, NDSU> > > > ------=_Part_1538_28234629.1152632325013 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Check out the link
http://www.gaussian.com/g_ur/k_population.htm


--
Vishal Rai,
Graduate Student of Dr. I. N. N. Namboothiri,
Organic Synthesis and Physical Organic Chemistry Group,
Department of Chemistry,
Indian Institute of Technology Bombay,
Powai, Mumbai - 400 076
India.


On 7/11/06, Dipankar Roy dipankarroy, iitb.ac.in <owner-chemistry^-^ccl.net> wrote:
Sent to CCL by: "Dipankar Roy" [dipankarroy.^-^.iitb.ac.in]
Hi,
ROUTE section use pop=nboread
and at the end (end of geometry specification) put a line gap and use
$nbo bndidx $end
That will do.
-dipankar Roy

> Sent to CCL by: "Gilles  Frapper" [gilles.frapper*_*univ-poitiers.fr]
> Dear all,
>
> What are the keywords to calculate the bond orders using NBO 3.1 in G03 ?
>
> (keywords:  pop=nboread ;
> end of the section: nbo ?????   end)
>
> in what section of the output may I read the informations ?
>
> Merci.
>
> Gilles>
>
>
>


***********************************************
   Dipankar Roy
   Graduate Student of Prof. R. B. Sunoj
   Computational Chemistry Laboratoty
   Dept. of Chemistry
   Indian Institute of Technology, Bombay
   India - 400076
   Phone: +91-22-2576-4130(lab)
   URL: http://www.geocities.com/dipankar_roy79/dipankar.html
***********************************************

GETTING A SIMPLE ANSWER FROM A PROFESSOR IS LIKE
GETTING A THIMBLE OF WATER FROM A FIRE HYDRANT.
                       - PROF. LEN SHAPIRO, NDSU



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------=_Part_1538_28234629.1152632325013-- From owner-chemistry@ccl.net Tue Jul 11 22:24:00 2006 From: "Agusti Lledos ettmc:+:klingon.uab.es" To: CCL Subject: CCL: Experiment & Theory in Transition Metal Chemistry: A Meeting Point Message-Id: <-32112-060711101649-28277-y5b7V/ULBD9myz8aGrzN/g . server.ccl.net> X-Original-From: "Agusti Lledos" Date: Tue, 11 Jul 2006 10:16:49 -0400 Sent to CCL by: "Agusti Lledos" [ettmc-*-klingon.uab.es] Dear colleagues, On behalf of the organizing committee, I take great pleasure in announcing the Workshop entitled Experiment & Theory in Transition Metal Chemistry: A Meeting Point that will be held in Barcelona next September 27-29, 2006. The aim of the meeting is to gather together experimentalists interested in modelling and simulation with theoretical chemists who have an interest in "real chemistry" world. The meeting will represent an occasion to bring together junior and senior researchers. There will be 7 plenary lectures and around 20 oral contributions selected from the participants. For more information, please visit the web page http://qf.uab.cat/ettmc/ Yours sincerely, Agusti Lledos (Chairman)