From owner-chemistry@ccl.net Mon Dec 2 08:52:00 2013 From: "Alexandre Hocquet alexandre.hocquet%x%univ-lorraine.fr" To: CCL Subject: CCL: MOOCs in Computational Chemistry? Message-Id: <-49392-131202050426-16925-FSggYT5JAxFURZEr7DG77A[#]server.ccl.net> X-Original-From: Alexandre Hocquet Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Mon, 02 Dec 2013 11:04:17 +0100 MIME-Version: 1.0 Sent to CCL by: Alexandre Hocquet [alexandre.hocquet||univ-lorraine.fr] Dear CCLers, After having read this (http://cen.acs.org/articles/91/i12/Flipping-Chemistry-Classrooms.html) c&en news article about flipped classrooms (with a cameo appearence from one of our distinguished CCLers), i wonder if there exists such a thing like a "computational chemistry" MOOC, or project thereof that you would be aware of? On the one hand, computational chemistry seems to be a perfect candidate when it comes to doing exercices online, on the other the article seems to imply that MOOCs only reach a "critical mass" of attendees (which i suppose is mandatory for their business model) if they are not too "advanced" on a topic, thus excluding courses that are too much specialized. What do CCLers think? -- *********************************************** Alexandre Hocquet Université de Lorraine & Archives Henri Poincaré Alexandre.Hocquet_._univ-lorraine.fr http://poincare.univ-lorraine.fr/fr/membre-titulaire/alexandre-hocquet *********************************************** From owner-chemistry@ccl.net Mon Dec 2 09:27:00 2013 From: "Kevin Theisen kevin:-:ichemlabs.com" To: CCL Subject: CCL: ChemDoodle 6 is Available! Message-Id: <-49393-131202084359-5342-iMsFkmoTzocQYFvDluq9eA/a\server.ccl.net> X-Original-From: "Kevin Theisen" Date: Mon, 2 Dec 2013 08:43:58 -0500 Sent to CCL by: "Kevin Theisen" [kevin,,ichemlabs.com] We are pleased to announce that ChemDoodle 6 is available. Included are hundreds of new features and improvements (main list at bottom). While our competition works hard to charge customers higher prices, we work hard to provide high quality tools at very affordable prices. Our goal is to focus on helping scientists and students, so we support Mac OS X and Linux equally to Windows and support academia equally to industry. This model has allowed us to grow ChemDoodle into one of the most popular chemical software tools available, with a huge user base in over 80 countries. You give us the inspiration to continue to innovate and provide the best chemical software solutions. Thank you! ChemDoodle is still the same low price as always. Both new users and those that have already tried a trial of ChemDoodle, will be able to start a new trial of ChemDoodle 6: http://www.chemdoodle.com/ . New features in ChemDoodle 6: 1. IUPAC naming with over 20 options! 2. Carbon nanotube and prism builders. Both zigzag and armchair nanotubes can be built. These tools quickly produce 3D geometries. 3. Auto updating labels can now be attached to molecules, so they will update with IUPAC names, molecular formulas and more. 4. Mac OS X Quick Look plugin. Easily preview all your chemical files in Finder just by pressing the space key. 5. More Windows support, including a more powerful tool for supporting Windows filetype associations with the option to unassign types, support for the MDLCT and MDLSK clipboard formats for copying and pasting between a wider array of chemical applications, and greatly improved OLE support to allow for double-clicking to edit structures. 6. More glassware, including a new organized glassware window. You can now also remove liquid > from the templates. 7. Significantly improved graphics. Graphics in ChemDoodle were already very good, but we took a look at all the graphics at very high scales and resolutions. We have made sure to focus on all the little details. Bond join edge cases have been improved. Hashes are now auto centered, making recessed bonds and dashed bonds look much nicer. Other bond types have been scrutinized for the best aesthetics. Convex hull algorithms have been built for better placement of bonds around labels. Cis double bonds will now prefer the inside edge. Circles over charges now only surround the number. Aromatic ring circles now meld to the shape of aromatic circles. Arrows look nicer. You won't find better graphics in any other application. 8. 3D coordinate generation. 9. A new 180 chain angle clean option for easily creating Lewis structures and figures with 90 angles. 10. Complex embedded ring systems (like corannulene) now clean very well in 2D. 11. Added resolution controls to the Elemental Analysis widget. 12. Meso stereochemistry support. 13. An advanced formatted text system for the system clipboard. You can now copy and paste your molecular formulas, IUPAC names and others into word processing applications with formatting intact. 14. Many other minor, but useful features: option for the delete key to decrement bonds, nominal mass counter, improvements to the TLC Plate widget, improvements to arc placement previews, alt and shift now modify attribute placement just like placing bonds, improved file chooser previews for data files, more templates for the Templates widget, and more. 15. Squashing of dozens of bugs. Sincerely, Kevin Theisen President, iChemLabs kevin**ichemlabs.com 458 Elizabeth Ave. Suite 5, Box #392 Somerset, NJ 08873 From owner-chemistry@ccl.net Mon Dec 2 10:01:00 2013 From: "APGI apgi.asso]^[u-psud.fr" To: CCL Subject: CCL: 2 December (last day!): DEADLINE ABSTRACT SUBMISSION: 9th World Meeting in Lisbon, Portugal Message-Id: <-49394-131202084949-5792-xiFyMKCToXs3CUpOIXFcjg]|[server.ccl.net> X-Original-From: "APGI" Content-Transfer-Encoding: 8bit Content-Type: text/plain;charset=iso-8859-1 Date: Mon, 2 Dec 2013 14:49:41 +0100 MIME-Version: 1.0 Sent to CCL by: "APGI" [apgi.asso*o*u-psud.fr] 9th World Meeting on Pharmaceutics, Biopharmaceutics and Pharmaceutical Technology, 31 March - 3 April, 2014, Lisbon, Portugal DEADLINE EXTENDED FOR ABSTRACT SUBMISSION: 2 December (last day)! Dear Colleague, In continuation of the very successful past scientific meetings in Budapest, Paris, Berlin, Florence, Geneva, Barcelona, Malta and Istanbul, the 9th World Meeting on Pharmaceutics, Biopharmaceutics and Pharmaceutical Technology will be held in Lisbon on 31 March to 3 April, 2014. This conference has gained an ever increasing impact among the pharmaceutical scientists, with close to 1000 submitted abstracts and 1500 participants. In 2014, special emphasis will be placed on industrial related topics. This includes the following symposia: • Solid Dosage Forms • Advanced Analytics • Coated Dosage Forms • Protein Formulation & Aggregation • Patient-centred Medicines • Drug Nanoparticles & Vesicles • Continuous Manufacturing • Green & Sustainable Pharma • Tissue Engineering & ATMP • Pharmaceutical Engineering • Pharmaceutical excipients • Generics & Biosimilars • Poorly Soluble Drugs • Skin, Nose & Lung Delivery • Pediatrics & Geriatrics • Veterinary medicines • Drug counterfeiting So the meeting will help bridging the gap between fundamental academic research and industrial applications, offering the opportunity to initiate fruitful cooperation between university and industry. Invited plenary lectures will be given by Frédéric Bourgois (Sanofi, France), Hans Lindner, (Bayer, Germany), Alexander Kabanov (University of North Carolina, USA), and Susanne Arbogast (Roche, Germany). For more details, please Download the 3rd announcement: http://worldmeeting.org/third-announcement/ or visit the meeting’s website: http://www.worldmeeting.org Submit a short paper on-line BEFORE 2 DECEMBER (last day to ask for an oral presentation)! http://worldmeeting.org/short-paper-submission/ If you would like to support our meeting as a sponsor, please have a look at the various possibilities: http://worldmeeting.org/sponsoring The World Meeting will also be accompanied by an industrial exhibition. If you are interested in having a booth, please visit: http://www.researchpharm.org · Laboratory Equipment · Small Scale Equipment · Analytical Instruments · API – Active Pharmaceutical Ingredients · Excipients · Services for the Pharmaceutical Industry · CRO – Contract Research Organisations · Recruiting The organizing committee cordially invites you to join the 9th World Meeting and would be happy to welcome you in Lisbon! Prof. Juergen Siepmann President of APGI International Society of Drug Delivery Sciences and Technology www.apgi.org apgi.asso^-^u-psud.fr The 9th World Meeting is sponsored by: ASHLAND, BIOGRUND, COLORCON, MERCK MILLIPORE, PHAST and ROCHE =============================================================== Please also note in your agenda the up-coming APGI event: 2nd POORLY SOLUBLE DRUGS WORKSHOP 2 July, 2014 College of Pharmacy, University Lille Nord de France Lille - France Lectures given by academic and industrial speakers (10), practical demonstrations (6), poster presentations, exhibition and sponsoring Contact: Catharina Kroling - E-mail: apgi.asso^-^u-psud.fr or very first flyer and registration rates available on: http://apgi.org/2014_WS/ The number of participants is limited to 150. =============================================================== WE INVITE YOU TO JOIN THE APGI GROUP ON LINKEDIN! =============================================================== If you wish to unscribe please send a mail to: apgi.asso^-^u-psud.fr From owner-chemistry@ccl.net Mon Dec 2 12:05:00 2013 From: "partha kundu partha1kundu{:}gmail.com" To: CCL Subject: CCL: scaling factor in frequency calculation Message-Id: <-49395-131202120249-25389-mhmGvCWKb97lUG8JeArnAA*server.ccl.net> X-Original-From: partha kundu Content-Type: multipart/alternative; boundary=bcaec53fee9dce844804ec902555 Date: Mon, 2 Dec 2013 22:32:00 +0530 MIME-Version: 1.0 Sent to CCL by: partha kundu [partha1kundu*o*gmail.com] --bcaec53fee9dce844804ec902555 Content-Type: text/plain; charset=ISO-8859-1 Dear All, I am trying to see the effect of Cu2+ binding on a ligand by Raman spectroscopy and trying to match those results with DFT. For the ligand, I got a very good match with the experimental spectrum after applying a scaling factor. However for the complex if I use the same scaling factor, I see some modes in the 1500-1700 cm-1 regions are underestimated. If I do not use any scaling factor in that the match is better. I am using lanl2dz ECP and basis set combination for Cu. Is it okay to use dual scaling (0.961 for 1000-1500 and 1 for the 1500-1700 region) for matching the experimental data. Then I can not directly compare my theoretical results with the experiment. Any suggestion would be of great help. Partha --bcaec53fee9dce844804ec902555 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Dear All,
I am trying to see the effect of Cu2+ binding on a li= gand by Raman spectroscopy and trying to match those results = with DFT. For the ligand, I got a= very good match with the experimental spectrum after applying a scaling fa= ctor. However for the complex if I use the same scaling factor, I see some = modes in the 1500-1700 cm-1 regions are underestimated. If I do not use any= scaling factor in that the match is better. I am using lanl2dz ECP and basis set combination for Cu. Is it okay to use dual scaling (0.= 961 for 1000-1500 and 1 for the 1500-1700 region) for matching the experime= ntal data. Then I can not directly compare my theoretical results with the = experiment. Any suggestion would be of great help.
Partha
=
--bcaec53fee9dce844804ec902555-- From owner-chemistry@ccl.net Mon Dec 2 14:38:00 2013 From: "Salter-Duke, Brian James - brian.james.duke : gmail.com" To: CCL Subject: CCL:G: MOOCs in Computational Chemistry? Message-Id: <-49396-131202141812-27660-ZcdsQ4KBQdws4tc6NHn4Ng(-)server.ccl.net> X-Original-From: "Salter-Duke, Brian James -" Content-Disposition: inline Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=iso-8859-1 Date: Tue, 3 Dec 2013 06:18:00 +1100 MIME-Version: 1.0 Sent to CCL by: "Salter-Duke, Brian James -" [brian.james.duke]![gmail.com] On Mon, Dec 02, 2013 at 11:04:17AM +0100, Alexandre Hocquet alexandre.hocquet%x%univ-lorraine.fr wrote: > > Sent to CCL by: Alexandre Hocquet [alexandre.hocquet||univ-lorraine.fr] > Dear CCLers, > After having read this (http://cen.acs.org/articles/91/i12/Flipping-Chemistry-Classrooms.html) > c&en news article about flipped classrooms (with a cameo appearence > from one of our distinguished CCLers), i wonder if there exists such > a thing like a "computational chemistry" MOOC, or project thereof > that you would be aware of? > On the one hand, computational chemistry seems to be a perfect > candidate when it comes to doing exercices online, on the other the > article seems to imply that MOOCs only reach a "critical mass" of > attendees (which i suppose is mandatory for their business model) if > they are not too "advanced" on a topic, thus excluding courses that > are too much specialized. > What do CCLers think? I think that is exactly right. I was head of a small team that started a M. Sc. in computational chemistry that was taught entirely over the internet way back in 1996. It attracted very few students and we closed it in 2003 after I retired. Our web pages allowed the students to run Gaussian, GAMESS(US) and Mopac on our servers directly from the web page. WebMO could also be used. Brian. > -- > *********************************************** > Alexandre Hocquet > > Université de Lorraine & Archives Henri Poincaré > Alexandre.Hocquet]~[univ-lorraine.fr > http://poincare.univ-lorraine.fr/fr/membre-titulaire/alexandre-hocquet > ***********************************************Conferences: > http://server.ccl.net/chemistry/announcements/conferences/> -- Brian Salter-Duke (Brian Duke) Brian.Salter-Duke__monash.edu Adjunct Associate Professor Monash Institute of Pharmaceutical Sciences Monash University Parkville Campus, VIC 3052, Australia