From owner-chemistry@ccl.net Tue Jan 26 17:08:01 2016 From: "Shaumik Ray rayshaumik]^[gmail.com" To: CCL Subject: CCL:G: Gaussian09 simulations of Dicalcium Silicate & Tricalcium Silicate Message-Id: <-51978-160126124535-14230-RZCF51FZ6O/rBzJkAXRXQQ..server.ccl.net> X-Original-From: "Shaumik Ray" Date: Tue, 26 Jan 2016 12:45:29 -0500 Sent to CCL by: "Shaumik Ray" [rayshaumik[-]gmail.com] I am working in THz spectroscopy and to study the effects of nanomaterials of cement phases. I have some knowledge in Gaussian09 simulations of organic molecules. However, I found it a little difficult to simulate inorganic molecules (with ionic bonding) like dicalcium silicate and tricalcium silicate. I am interested in simulating the structures to get the vibrational frequencies using Gaussian09 software to match with the experimental results I got from FTIR spectrometer. I need to know what special considerations and basis sets I need to give for simulating molecules like dicalcium silicate and tricalcium silicate which has ionic bonding. In tricalcium silicate there is a separate CaO bond. If I am connecting the CaO with a double bond then the structure is getting optomized, other wise its not. I took the structure from a CIF of COD website and running only 1 Ca3SiO5 after deleting all other atoms. I would be grateful if you could kindly help me on this. Thank you and kind regards, Shaumik From owner-chemistry@ccl.net Tue Jan 26 17:43:01 2016 From: "David Sherrill prof.david.sherrill++gmail.com" To: CCL Subject: CCL: Georgia Tech Summer Theory Program Message-Id: <-51979-160126143209-26518-7q4kQbJAoDVmMy33BG3Rng_._server.ccl.net> X-Original-From: David Sherrill Content-Type: text/plain; charset=UTF-8 Date: Tue, 26 Jan 2016 14:32:03 -0500 MIME-Version: 1.0 Sent to CCL by: David Sherrill [prof.david.sherrill ~~ gmail.com] Georgia Tech will host its annual Summer Theory Program as part of its NSF-sponsored Research Experiences for Undergraduates (REU) program in chemistry and biochemistry. The ten-week program runs from May 22 to July 29 and is open to students who will be in their junior or senior years during the next academic year. Theory students will work with Professors David Sherrill or Ken Brown in the areas of electronic structure theory or quantum computing. The research experience is supplemented by an introductory lecture series in theoretical chemistry. Successful applicants will receive a stipend of $5000, a travel allowance, and housing. Further details are available at http://vergil.chemistry.gatech.edu/opp/summer.html and http://ww2.chemistry.gatech.edu/reu/ Participants supported by the NSF must be US citizens or permanent residents of the US. The deadline for applications is February 15. Early applications are encouraged. From owner-chemistry@ccl.net Tue Jan 26 21:24:00 2016 From: "=?UTF-8?Q?Bj=c3=b6rn_Sommer?= bjoern(a)CELLmicrocosmos.org" To: CCL Subject: CCL: Blender Molecular Visualization Workshop at VizBi 2016 Message-Id: <-51980-160126210841-15462-n5dikaJA3MhSysYXvPD2IQ:server.ccl.net> X-Original-From: =?UTF-8?Q?Bj=c3=b6rn_Sommer?= Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=utf-8; format=flowed Date: Wed, 27 Jan 2016 13:08:30 +1100 MIME-Version: 1.0 Sent to CCL by: =?UTF-8?Q?Bj=c3=b6rn_Sommer?= [bjoern#,#CELLmicrocosmos.org] Hi all! Just want to let you know that Chris Hammang (check out his animations!) and me are giving a Blender Workshop at VizBi 2016 - 9th March - in Heidelberg where we will also cover molecular visualization. The special aspect about this workshop is: it is divided into two parts: 1) for beginners (no previous experience required), 2) for advanced users (and those who attended workshop 1). Please find the full text here: http://cellmicrocosmos.org/index.php/home/cellmicrocosmos-news/226-9-11-3-2016-blender-workshop-vizbi2016 Registration deadline is end of January and there should be still some travel grants available. Cheers, Bjorn P.S.: Sorry, we will neither use Gromacs nor the MembraneEditor this time, although I would like to - time is too short ;-) But we can have a chat later at VizBi anyway!