From owner-chemistry@ccl.net Tue May 29 01:30:01 2018 From: "Marcel Swart marcel.swart(0)icrea.cat" To: CCL Subject: CCL: DFT2017 poll results Message-Id: <-53328-180529012858-19578-WJy+UJoSANc1C++D5LzL0Q=-=server.ccl.net> X-Original-From: "Marcel Swart" Date: Tue, 29 May 2018 01:28:52 -0400 Sent to CCL by: "Marcel Swart" [marcel.swart\a/icrea.cat] Dear all, just in time before the DFT2018 popularity poll starts, here are the results for 2017: http://marcelswart.eu/dft-poll/2017.html#start There is a new number one, and some interesting changes. Coming Friday, June 1, the new edition will start: http://marcelswart.eu/dft-poll/index.html#start (or directly through the survey: http://www.surveymoz.com/s/DFTPoll2018/) Enjoy! Marcel Marcel Swart FRSC FYAE, Prof. Dr. ICREA Research Professor at University of Girona Chair of the Young Academy of Europe Director of Institut de Qumica Computacional i Catlisi Univ. Girona, Campus Montilivi (Cincies) c/ Maria Aurlia Capmany i Farns, 69 17003 Girona, Spain www.marcelswart.eu marcel.swart_+_gmail.com vCard addressbook://www.marcelswart.eu/MSwart.vcf From owner-chemistry@ccl.net Tue May 29 10:31:00 2018 From: "Tanja van Mourik tanja.vanmourik~~st-andrews.ac.uk" To: CCL Subject: CCL: Workshop on "Methods in Computational Chemistry", Liverpool 29 August Message-Id: <-53329-180529102945-13703-+levQvfSkSHQQiSC9EbEag[-]server.ccl.net> X-Original-From: "Tanja van Mourik" Date: Tue, 29 May 2018 10:29:43 -0400 Sent to CCL by: "Tanja van Mourik" [tanja.vanmourik{:}st-andrews.ac.uk] Dear All, The Division of Computational and Theoretical Chemistry (DCTC) of the European Association for Chemical and Molecular Sciences (EuCheMS) is organising a half-day Workshop entitled "Methods of Computational Chemistry: challenges and new developments", which will take place in the afternoon of 29 August 2018. The Workshop is part of the ancillary programme at the 7th EuCheMS Chemistry Congress, which will take place from 26 to 30 August 2018 in Liverpool (UK). The Congress, a big gathering of the European chemistry community also includes a one-day session on applied computational chemistry. The Methods Workshop provides a complementary insider event" on method and code-development. The workshop will start at 14:00 and end at 17:30. There are six confirmed speakers, all connected with a major application code, please see programme below: =========== 14:00-14:05 Peter Szalay (Chair, Division of Computational and Theoretical Chemistry): Welcome 14:05-14:35 Daniel Crawford The Molecular Sciences Software Institute 14:35-15:05 Leticia Gonzalez The SHARC approach for non-adiabatic dynamics 15:05-15:35 Frank Neese Recent developments in low order scaling wavefunction based ab initio methods and their application to material science problems ***** Break ***** 16:00-16:30 Christof Haettig Recent developments for the RI-CC2 and RI-ADC(2) programs in TURBOMOLE 16:30-17:00 Chiara Cappelli The Virtual Multifrequency Spectrometer (VMS): status and perspectives 17:00-17:30 Erik Lindahl Molecular Simulation with GROMACS - Petascale & Beyond ============== Please see links below for more information on the Congress and the Methods Workshop: https://www.euchems2018.org/ https://www.euchems2018.org/programme/themes/#ancillary-programme For registration please go to: https://www.euchems2018.org/about-the-congress/registration/ Note that Early Bird registration ends on 4 June. There should be a possibility to register for a single day on the registration page. Best wishes, Tanja -- ================================================================ Tanja van Mourik Reader in Chemistry School of Chemistry, University of St Andrews North Haugh, St. Andrews, Fife KY16 9ST, Scotland (UK) email: tanja.vanmourik##st-andrews.ac.uk web: http://chemistry.st-and.ac.uk/staffmember.php?id=tvm The University of St Andrews is a charity registered in Scotland: No SC013532 ================================================================