From owner-chemistry@ccl.net Thu Apr 20 09:01:01 2017 From: "Jon I aki Mujika joni.mujika(~)ehu.eus" To: CCL Subject: CCL: THEOBIO2017, Donostia/San Sebastian (Basque Country, Spain) 26-30 June Message-Id: <-52759-170420070329-3305-mVdzHxEF0xRHnicjWLJjSg(0)server.ccl.net> X-Original-From: "Jon I aki Mujika" Date: Thu, 20 Apr 2017 07:03:28 -0400 Sent to CCL by: "Jon I aki Mujika" [joni.mujika!A!ehu.eus] Dear CCL readers, I am pleased to announce the 8th Theoretical Biophysics International Symposium (TheoBio 2017) to be held in Donostia/San Sebastian (Basque Country, Spain) from June 26th-30th, 2017. The scope of this congress is on the modeling of biological, biochemical and biophysical systems, ranging from electronic structure to mesoscopic coarse grained systems and beyond from both an application and a methodological point of view. Experimentalists are encouraged to attend for a better interaction between theory and experiment. Young researchers and advanced graduate students are particularly welcome to actively participate, either by presenting a poster or giving a talk. At present, confirmed invited speakers include: Anna Peacock (University of Birmingham) Darrin M. York (Rutgers University, New Jersey) Felix Goi (University of the Basque Country and Basque Centre for Biophysics) Pedro A. Fernandes (Universidade do Porto) Paolo Carloni (Institute for Advanced Simulations, Jlich) Oscar Millet (Center for Cooperative Research in Biosciences, Derio) Silvia Osuna (Universitat de Girona) Iaki Tuon (Universidad de Valencia) Jos Pedro Cern-Carrasco (UCAM) Leif A. Eriksson (University of Gothenburg) Registration is now open. More details can be found at: http://theobio17.dipc.org/ With best regards, Jon I. Mujika on behalf of Theobio2017 Local Organising Committee From owner-chemistry@ccl.net Thu Apr 20 18:02:00 2017 From: "Fedor Goumans goumans[*]scm.com" To: CCL Subject: CCL: ADF Modeling Suite 2017 Message-Id: <-52760-170420152527-21198-uQDnMu6qBTkJVhn21Gcb5w a server.ccl.net> X-Original-From: "Fedor Goumans" Date: Thu, 20 Apr 2017 15:25:26 -0400 Sent to CCL by: "Fedor Goumans" [goumans . scm.com] Dear Computational Chemists, We are proud to announce the 2017 release of the ADF Modeling Suite, with excellent contributions from our collaborators and the continued efforts of the SCM team in Amsterdam. Exciting new features include: - Spectroscopy- * Many new NLO properties (TPA, THG, ...): Hu, Autschbach & Jensen * Constrained DFT with excited states: Ramos & Pavanello * LFDFT for d-d and d-f transitions: Ramanantoanina & Daul * CV-DFT for singlet-triplet excitations: Krykunov, Senn, Park & Seidu * Faster periodic response with TD(C)DFT, including 2D systems: Raupach * VCD analysis tools: Nicu - Reactivity & Analysis- * Latest xc functionals (SCAN, MN15-L, ....): interface to libxc 3.0 * Special points, fat bands and improved pDOS analysis * GUI support for NEGF with BAND (Thijssen group, includes self-consistent NEGF, gate & bias potential, spin transport) and post-SCF DFTB-NEGF (Heine group) * FDE + local COSMO: Goez & Neugebauer * Reactivity descriptors from conceptual DFT and QTAIM: Tognetti & Joubert * Geometry optimization with SpinFlip in QUILD: Swart * Spin-polarization and l-dependency for DFTB: Melix, Oliveira, Rueger, Heine * Much faster periodic DFTB(+D) optimizations, latest DFTB.org parameters freely available * eReaxFF including explicit electrons: based on Islam, Verstraelen & van Duin * Controllable mass-scaling for force bias Monte Carlo ReaxFF: Bal & Neyts * Improved VLE, LLE, IDAC, kOW with reparameterized COSMO-SAC: Chen & Lin -GUI & Builders- * Quantum ESPRESSO: GUI interface & binaries * MOF builder and UFF4MOFsII: Coupry, Addicoat, Heine * Much faster visualization of large and periodic systems * Set up and visualize 'molecule gun' calculations with ReaxFF For a more comprehensive list and details see: www.scm.com/support/release-notes To try out ADF2017, complete the free trial request form. We look forward to your feedback and suggestions for future improvements. With kind regards, on behalf of the SCM team, Fedor Goumans -- Dr. T. P. M. (Fedor) Goumans Business Developer Software for Chemistry & Materials Vrije Universiteit, FEW, Theoretical Chemistry De Boelelaan 1083 1081 HV Amsterdam, The Netherlands T +31 20 598 7625 https://www.scm.com https://twitter.com/SCM_Amsterdam https://www.linkedin.com/company/software-for-chemistry-&-materials