From owner-chemistry@ccl.net Fri Feb 14 00:22:01 2020 From: "Alex Brown alex.brown#ualberta.ca" To: CCL Subject: CCL: WATOC 2020 Call for abstracts now open Message-Id: <-53973-200214002027-4909-P2GK8/LVa9GcEdWp4ISlew[-]server.ccl.net> X-Original-From: "Alex Brown" Date: Fri, 14 Feb 2020 00:20:24 -0500 Sent to CCL by: "Alex Brown" [alex.brown^ualberta.ca] Dear Colleagues, The Organizing Committee of the 12th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC 2020) is pleased to announce that the portal for abstract submission is now open. Abstracts are due April 1, 2020. Early submission of abstracts is advised. The deadline for reduced registration fees is May 1, 2020. WATOC 2020 will be held from August 16-21, 2020 in Vancouver, Canada. The Congress will be held in the East Building of the Vancouver Convention Centre. Onsite registration for WATOC 2020 will open at noon on Sunday, August 16th and the Opening Ceremony will begin at 15:00. The Opening Ceremony will be followed by four plenary lectures by leading computational and theoretical chemists. The program will feature 12 plenary lectures, 252 invited lectures,180 oral presentations and a large number of poster presentations. All registered participants will enjoy a complimentary excursion Wednesday afternoon. WATOC 2020 will conclude with a Closing Ceremony from 12:10 to 12:50 on Friday, August 21. There will be four plenary lectures Friday morning. Russell Boyd (Chair), Alex Brown, Gino DiLabio and Stacey Wetmore WATOC 2020 Organizing Committee For more information, please visit www.WATOC2020.ca From owner-chemistry@ccl.net Fri Feb 14 06:57:00 2020 From: "Tobias Kraemer tobias.kraemer]~[mu.ie" To: CCL Subject: CCL: Isosurface representation of VSCC Message-Id: <-53974-200214065618-29570-nqkkuvMI1L6HN5S86lO+2Q .. server.ccl.net> X-Original-From: "Tobias Kraemer" Date: Fri, 14 Feb 2020 06:56:16 -0500 Sent to CCL by: "Tobias Kraemer" [tobias.kraemer*mu.ie] Dear all, I have a question for those of you with experience in QTAIM analysis, in particular the Laplacian topology. I have seen a number of of publications that showed isosurface representations of the Valence-Shell Charge Concentration (VSCC) regions around a specific atom (in a molecule), nicely highlighting bonding (bcc) and lonepair (nbcc) regions. One such example can be found in Stalke's paper Organometallics, 2008, 27, 2306. I have been playing around with some model systems and the AIMALL software, and whilst I was able to figure out how to perform a topological analysis of the Laplacian itself, it is not clear to me how to visualise these VSCC regions as envelope surfaces. As far as I understand this is not simply a 3D plot of the Laplacian (or L(rho) function), but I might be wrong. Could anybody give me some advise which programs can do this and how it is done? I'd be curious to learn this and appreciate your help. Kind regards, Tobias From owner-chemistry@ccl.net Fri Feb 14 11:58:01 2020 From: "Tian Lu sobereva^-^sina.com" To: CCL Subject: CCL: Isosurface representation of VSCC Message-Id: <-53975-200214090137-6310-kHFpkl7C2Iv+RIxPaBmfiw^server.ccl.net> X-Original-From: "Tian Lu" Date: Fri, 14 Feb 2020 09:01:35 -0500 Sent to CCL by: "Tian Lu" [sobereva-,-sina.com] Dear Tobias, You can use Multiwfn to calculate grid data of Laplacian of electron density and directly visualize its isosurface, see example in Section 4.5.2 of Multiwfn manual. Furthermore, if you want to obtain better graphical effect, you can export the grid data as cube file via corresponding option in post-process menu of Multiwfn, then you can use e.g. VMD and ChimeraX to render it as isosurface, as illustrated in Section 4.A.14 of Multiwfn manual and this video tutorial: https://youtu.be/vC48iEB8PwI, respectively. -------------------------------- Best regards, Dr. Tian Lu Beijing Kein Research Center for Natural Sciences, Beijing, P. R. China http://www.keinsci.com ----- Original Message ----- > From: "Tobias Kraemer tobias.kraemer]~[mu.ie" To: "Lu, Tian " Subject: CCL: Isosurface representation of VSCC Date: 2020-02-14 21:23 Sent to CCL by: "Tobias Kraemer" [tobias.kraemer*mu.ie] Dear all, I have a question for those of you with experience in QTAIM analysis, in particular the Laplacian topology. I have seen a number of of publications that showed isosurface representations of the Valence-Shell Charge Concentration (VSCC) regions around a specific atom (in a molecule), nicely highlighting bonding (bcc) and lonepair (nbcc) regions. One such example can be found in Stalke's paper Organometallics, 2008, 27, 2306. I have been playing around with some model systems and the AIMALL software, and whilst I was able to figure out how to perform a topological analysis of the Laplacian itself, it is not clear to me how to visualise these VSCC regions as envelope surfaces. As far as I understand this is not simply a 3D plot of the Laplacian (or L(rho) function), but I might be wrong. Could anybody give me some advise which programs can do this and how it is done? I'd be curious to learn this and appreciate your help. Kind regards, Tobias