From owner-chemistry@ccl.net Wed Oct 8 12:59:00 2014 From: "Ulrika Jansson ulrika.jansson-.-kemi.uu.se" To: CCL Subject: CCL: Invitation to the Lowdin Mini Symposium, Nov. 21, in Uppsala Message-Id: <-50566-141008123431-19707-XEGze+UI5r58Ul8PhtoYgA_._server.ccl.net> X-Original-From: "Ulrika Jansson" Date: Wed, 8 Oct 2014 12:34:30 -0400 Sent to CCL by: "Ulrika Jansson" [ulrika.jansson::kemi.uu.se] Dear Colleagues, The Committee for Quantum Chemical Lowdin Lectures was established in 1982 to administrate a fund generated by international contributions to honor Per-Olov Lowdin in association with his retirement at Uppsala University in 1981. The fund was transferred to Uppsala University at the 4th International Quantum Chemistry Congress, Uppsala, in June 1982. The purpose of the Lowdin Lectures is to stimulate the interest for quantum chemistry by inviting prominent scientists to Uppsala to present their research. We are glad to announce that the 2013 and 2014 Lowdin lecturers are Prof. So Hirata, University of Illinois at Urbana-Champaign, US, and Prof. Leticia Gonzalez, University of Vienna, Austria. To celebrate this we would like to welcome you to attend the Lowdin Mini Symposium on November 21, 2014, held at the Angstrom Laboratory, Uppsala University, Uppsala, Sweden. The Mini Symposium will be directed towards contemporary research in electron structure theory, quantum nuclear dynamics and laser spectroscopy. We hope that the symposium will stimulate interesting discussions and to initiate collaborations. The invited lecturers at the symposium, in addition to the two Lowdin lecturers, are: * Irene Burghardt, Goethe-University Frankfurt am Main, Germany * Marcus Reiher, ETH, Zurich, Switzerland * Massimo Olivucci, Siena University, Italy, and Bowling Green State University, Ohio, USA * Michael Bearpark, Imperial College, London, UK * Thomas Bondo Pedersen, University of Oslo, Norway * Leif Hammarstrom, Uppsala University, Sweden * Villy Sundstrom, Lund University, Sweden The programme can be found on the website: http://www.kemi.uu.se/lowdin-lectures/?languageId=1. Attendance is free of charge. To register, please send a mail to Ms. Ulrika Jansson at ulrika.jansson=kemi.uu.se by November 14, the latest. Once again, I welcome you to Uppsala in November and look forward to see you there. Sincerely, Roland Lindh, Professor and Chair Department of Chemistry - Angstrom Laboratory, The Theoretical Chemistry Programme, Uppsala University, Box 518, SE-751 20 Uppsala, Sweden Mail: roland.lindh=kemi.uu.se Phone: +46-18-471 32 63 (office) or +46-70-946 86 34 (mobile) Fax: +46-18-471 58 30 Website: http://www.kemi.uu.se From owner-chemistry@ccl.net Wed Oct 8 15:03:01 2014 From: "Fredrick Mutunga fredrick.mutunga!A!gmail.com" To: CCL Subject: CCL: Kinetic Modeling Software Message-Id: <-50567-141008145831-18418-ilekpjMYC5GwkMMh2sE3RA^^server.ccl.net> X-Original-From: Fredrick Mutunga Content-Type: multipart/alternative; boundary=14dae94749d951e4120504ede668 Date: Wed, 8 Oct 2014 12:58:21 -0600 MIME-Version: 1.0 Sent to CCL by: Fredrick Mutunga [fredrick.mutunga_-_gmail.com] --14dae94749d951e4120504ede668 Content-Type: text/plain; charset=UTF-8 Guys, I greatly appreciate your suggestions. I have started looking into the MESMER program and want to fit experimental data, I will also look into the Polyrate for comparison. Robin, I agree the Van der Waal complexes plays an important role in the reaction and I hope MESMER does a good job in accounting their effects. The only worry is as you said the extreme temp = 2K and pressure = 3Torr in which the experiment was done and the fact that the bath is solid parahydrogen (matrix isolation). Do you have an idea on how to circumvent any potential problems? Thanks, Fred On Tue, Oct 7, 2014 at 3:16 AM, Robin Shannon R.Shannon[a]leeds.ac.uk < owner-chemistry!^!ccl.net> wrote: > > Sent to CCL by: Robin Shannon [R.Shannon,,leeds.ac.uk] > Hi Fred > > Assuming you are considering a bimolecular reaction, at such low > temperatures even an extremely weak VdW complex (5 kJ mol-1 or less) will > be key to the kinetic behavior. Such a complex a weak complex may be > difficult to optimize using ab initio methods but there will undoubtedly be > one and at 2 K even the weakest of complexes will have a significant > lifetime and at 3 torr most systems will be close to capture controlled. > > Polyrate will do a very good job of each calculation step, capture step > using variable reaction coordinate method, and unimolecular (tunneling > step) using multi dimensional tunneling. However at such low temperatures, > given the VdW complex considerations I have describe above, transition > state theory is not really appropriate and a full master equation approach > should be used. MESMER (http://www.chem.leeds.ac.uk/mesmer.html) could be > used to treat the system and if you have very accurate data from Polyrate > calculations, transition state sums of states and tunneling coefficients > could be read in. There may be problems going quite as low as 2 K in MESMER > though for most systems with a weak well, you could get down to 10 K or > below. > > Best wishes > > Robin > ________________________________________ > > From: owner-chemistry+chmrsh==leeds.ac.uk,,ccl.net > [owner-chemistry+chmrsh==leeds.ac.uk,,ccl.net] On Behalf Of Fredrick M > Mutunga fredrick.mutunga**gmail.com [owner-chemistry,,ccl.net] > Sent: 06 October 2014 23:41 > To: Shannon, Robin J > Subject: CCL: Kinetic Modeling Software > > Sent to CCL by: "Fredrick M Mutunga" [fredrick.mutunga-x-gmail.com] > Hello Guys, > > Could anyone suggest a suitable program/software which can calculate rate > constants for low temperature reactions (temperature ~ 2.0K and pressure > ~3.0 Torr)with tunneling corrections. > > > Thanks, > > Fredhttp:// > www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt> > > --14dae94749d951e4120504ede668 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Guys,

I greatly appreciate your sug= gestions. I have started looking into the MESMER program and want to fit ex= perimental data, I will also look into the Polyrate for comparison. Robin, = I agree the Van der Waal complexes plays an important role in the reaction = and I hope MESMER does a good job in accounting their effects. The only wor= ry is as you said the extreme temp =3D 2K and pressure =3D 3Torr in which t= he experiment was done and the fact that the bath is solid parahydrogen (ma= trix isolation). Do you have an idea on how to circumvent any potential pro= blems?

Thanks,

Fred

On Tue, Oct 7, 2014 at 3:16 AM, Robin Shann= on R.Shannon[a]leeds.ac.uk <owner= -chemistry!^!ccl.net> wrote:
=
Sent to CCL by: Robin Shannon [R.Shannon,,leeds.ac.uk]
=C2=A0Hi Fred

Assuming you are considering a bimolecular reaction, at such low temperatur= es even an extremely weak VdW complex (5 kJ mol-1 or less) will be key to t= he kinetic behavior. Such a complex a weak complex may be difficult to opti= mize using ab initio methods but there will undoubtedly be one and at 2 K e= ven the weakest of complexes will have a significant lifetime and at 3 torr= most systems will be close to capture controlled.

Polyrate will do a very good job of each calculation step, capture step usi= ng variable reaction coordinate method, and unimolecular (tunneling step) u= sing multi dimensional tunneling. However at such low temperatures, given t= he VdW complex considerations I have describe above, transition state theor= y is not really appropriate and a full master equation approach should be u= sed. MESMER (http://www.chem.leeds.ac.uk/mesmer.html) could be used to treat= the system and if you have very accurate data from Polyrate calculations, = transition state sums of states and tunneling coefficients could be read in= . There may be problems going quite as low as 2 K in MESMER though for most= systems with a weak well, you could get down to 10 K or below.

Best wishes

Robin
________________________________________
> From: owner-chemistry+chmrsh=3D=3Dleeds.ac.uk,,= ccl.net [owner-chemistry+chmrsh=3D=3Dleeds.ac.uk,,ccl.net] On Behalf Of Fredrick M Mutunga fredrick.mutunga**gmail.com [owner-chemistry,,ccl.net]
Sent: 06 October 2014 23:41
To: Shannon, Robin J
Subject: CCL: Kinetic Modeling Software

Sent to CCL by: "Fredrick M Mutunga" [fredrick.mutunga-x-gmail.com] Hello Guys,

Could anyone suggest a suitable program/software which can calculate rate c= onstants for low temperature reactions (temperature ~ 2.0K and pressure ~3.= 0 Torr)with tunneling corrections.


Thanks,

Fredhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl= .net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt


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--14dae94749d951e4120504ede668-- From owner-chemistry@ccl.net Wed Oct 8 16:15:01 2014 From: "Noa Marom nmarom+/-tulane.edu" To: CCL Subject: CCL: APS Focus Topic Van der Waals Bonding in Advanced Materials Message-Id: <-50568-141008154515-6187-u7/pgvMJ2SJcf03uI7D7rw],[server.ccl.net> X-Original-From: "Noa Marom" Date: Wed, 8 Oct 2014 15:45:13 -0400 Sent to CCL by: "Noa Marom" [nmarom*tulane.edu] Dear Colleagues, We invite you to submit contributed abstracts to DMP Focus Topic 12.1.5 "Van der Waals Bonding in Advanced Materials" at the 2015 American Physical Society March meeting in San Antonio, Texas: ---- Van der Waals interactions are ubiquitous in nature and play an important role in the structure, stability, and function of molecules and materials studied across all of the major disciplines of science, ranging from structural biology to supramolecular chemistry and condensed matter physics. These non-bonded interactions are inherently quantum mechanical phenomena resulting from dynamical correlation among collections of electrons, and remain a substantial challenge to date for both accurate first-principles theoretical calculations and direct experimental characterization. Hence, the aim of this Focus Topic is to directly address this challenge by highlighting the current state-of-the-art in both the theoretical description and experimental measurement of van der Waals interactions in materials of interest. In doing so, we hope to bridge the gap between theory and experiment, thereby laying the groundwork for future collaborative research an approach that is necessary for describing these fundamental interactions in materials of increasing complexity. We also hope to strengthen links between the communities specialized in quantum chemistry, solid-state many-body theory, and Casimir physics. ---- As indicated in the session description, we would like to broaden the scope of this topic. We welcome contributions from the greater community of researchers interested in the theoretical description and experimental measurement of vdW interactions in all types of materials. Accordingly, we have requested diverse invited speakers covering approaches based on theoretical chemical physics, experiment, Lifshitz theory, and RPA energetics and beyond. In addition to the traditional subjects covered in this session, we expect to have talks on unusual things such as repulsive van der Waals forces, and spooky correlations leading to giant slowly decaying intermolecular vdW forces. Please help us make this Focus Topic a success and ensure its continuance in future years by contributing your abstracts by the deadline of November 14th. We look forward to an interesting and exciting session fostering interactions between members of the vdW community. Hoping to see you in San Antonio, John Dobson Noa Marom From owner-chemistry@ccl.net Wed Oct 8 18:00:00 2014 From: "Yasser Novo ynovo(0)instec.cu" To: CCL Subject: CCL: The science behind CO2 Capture and Conversion Message-Id: <-50569-141008173446-22023-WLZe+C70y5bqVHAbWXc0fQ[#]server.ccl.net> X-Original-From: "Yasser Novo" Date: Wed, 8 Oct 2014 17:34:45 -0400 Sent to CCL by: "Yasser Novo" [ynovo(0)instec.cu] We are pleased to announce the 10th Seminars of Advanced Studies on Molecular Design and Bioinformatics: The science behind CO2 Capture and Conversion (SEADIM 10) which will be held in Cuba, from June 22 to 28, 2015. Intensive courses (seminars) will take place in from June 22 to 24. Such seminars this time will be mostly dedicated to the theoretical understanding, advanced experimental results and computational modeling in general and particularly to atmospheric chemistry. Scientific sessions of SEADIM 10 will take place between June 25 and 28, 2015 and consist in invited plenary lectures and posters. The Scientific Committee plans to hold the seminars in the Colegio Universitario San Gernimo de La Habana and continue with the scientific sessions at the Blau Marina Varadero resort, about 150 km East to Havana, in order to grant the best environment for scientific work and to provide a pleasant feeling of the Cuban Summer. Scientific sessions will place emphasis in the science behind CO2 capture. It is possible to participate either as a speaker in the scientific sessions (about 25 min. each speech), and/or as lecturer of intensive courses (45 min. or 2x45 min. sessions). Please, visit the official web pages (http://habana.qfa.uam.es/seadim10 and http://karin.fq.uh.cu/seadim10 ) for details. If you are working in these fields of research, please contact us by e-mail. With best regards, The Scientific Committee of the SEADIM 10