From owner-chemistry@ccl.net Tue May 2 09:32:01 2017 From: "Jan Jensen compchemhighlights{}gmail.com" To: CCL Subject: CCL:G: Computational Chemistry Highlight: April issue Message-Id: <-52774-170502034231-9914-yMqKILkVlE6HL8yvVutMMA . server.ccl.net> X-Original-From: Jan Jensen Content-Type: multipart/alternative; boundary=94eb2c07b1dc4bfdf0054e85aef1 Date: Tue, 2 May 2017 09:42:24 +0200 MIME-Version: 1.0 Sent to CCL by: Jan Jensen [compchemhighlights-*-gmail.com] --94eb2c07b1dc4bfdf0054e85aef1 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable The April issue of Computational Chemistry Highlights is out. CCH is an overlay journal th= at identifies the most important papers in computational and theoretical chemistry published in the last 1-2 years. CCH is not affiliated with any publisher: it is a free resource run by scientists for scientists. You can read more about it here . Table of content for this issue features contributions from Steven Bachrach, Michael Banck, and Jan Jensen: Cheap but accurate calculation of chemical reaction rate constants from ab initio data, via system-specific, black-box force fields Local Fitting of the Kohn=E2=88=92Sham Density in a Gaussian and Plane Wave= s Scheme for Large-Scale Density Functional Theory Simulations New CCH contributors wanted Quantifying Possible Routes for SpnF-Catalyzed Formal Diels=E2=80=93Alder Cycloaddition Interested in more? There are many ways to subscribe to CCH updates . Also, for your daily computational chemistry fix subscribe to Computational Chemistry Daily --94eb2c07b1dc4bfdf0054e85aef1 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable

The April issue of=C2=A0Computat= ional Chemistry Highlights=C2=A0is out.


CCH is an=C2=A0overlay journal=C2=A0that identi= fies the most important papers in computational and theoretical chemistry p= ublished in the last 1-2 years. CCH is not affiliated with any publisher: i= t is a free resource run by scientists for scientists.=C2=A0You can read more about it here.


Table of content for = this issue features contributions from Steven Bachrach, Michael Banck, and = Jan Jensen:


Cheap but accurate calculation of chemical reac= tion rate constants from ab initio data, via system-specific, black-box for= ce fields




--94eb2c07b1dc4bfdf0054e85aef1-- From owner-chemistry@ccl.net Tue May 2 10:07:01 2017 From: "Kevin Theisen kevin*o*ichemlabs.com" To: CCL Subject: CCL: ChemDoodle 3D v3 is Available! Message-Id: <-52775-170502091210-6881-l7EkcGOGDesiXY3R07zEjw]-[server.ccl.net> X-Original-From: "Kevin Theisen" Date: Tue, 2 May 2017 09:12:09 -0400 Sent to CCL by: "Kevin Theisen" [kevin _ ichemlabs.com] We are pleased to announce that ChemDoodle 3D v3 is available. Included are significant new features and improvements including building and interacting with molecules in real time (details below). If you want to take advantage of these new features, you can check it out here: https://www.chemdoodle3d.com At iChemLabs, we will continue to improve ChemDoodle 3D and our other software and work on all of the requests we have received. Users like you help us make the best software in the sciences and inspire us to continue. So please keep telling your students, friends and colleagues about ChemDoodle and ChemDoodle 3D. Thank you! New features in ChemDoodle 3D v3: 1. Faster and more advanced shaders for the most realistic graphics or captivating cartoon rendering. There are now 6 shaders to choose from. 2. Fully customizable and dynamic real-time shadow rendering. 3. Molecules can now be built using intuitive tools and a continuous running optimization (using the new Minimizer widget) to allow you to build accurate models and the specific conformations you desire. It is a lot of fun to physically interact with the structures you build! 4. New bond types, more aromatic ring representations, more cheminformatics functions. 5. Distances can now be measured between any combination of bond centers and atoms; previously only atoms were allowed. Visual specifications for all shapes can now be independently edited. 6. Fully customizable surfaces can now be built for selections of atoms. 7. Selector tools have been added, and you can now select objects by lasso and rectangular marquee. 8. Our interface engine is now fully implemented including drawing toolbars, widgets, autosaving, workspace control and more. 9. Style sheets (and scene settings files) can now be created, saved and loaded. 10. Quaternions can now be used for all rotations, instead of just X-Y axis rotation. 11. Full support for the new Macromolecular Transmission Format. 12. A more advanced copy and paste system. 13. After effects are new multipass shader options that provide additional graphical effects. Blurring and outlining are currently available. 14. Outlines are now rendered for highlighted and selected objects. 15. Model settings in the Visuals panel in Preferences are now organized by model type. 16. A new Custom Element Color Set. Color choosers have been upgraded and now affect graphics in real time. Improved MacOS look and feel. 17. Added the last of the new element names recommended by IUPAC. Added more published van der Waals values. 18. Polishing, new icons, and performance improvements affecting just about every aspect of the product, from picking to animations to rendering and saving images. Sincerely, Kevin Theisen President, iChemLabs 7305 Hancock Village Dr #525 Chesterfield, VA 23832 From owner-chemistry@ccl.net Tue May 2 12:12:00 2017 From: "Jan Labanowski jkl++wowway.biz" To: CCL Subject: CCL: InChI meeting at NIH Message-Id: <-52776-170502120926-4444-GgaEPfyUgd//l1aefFUTag[-]server.ccl.net> X-Original-From: "Jan Labanowski" Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=UTF-8 Date: Tue, 02 May 2017 12:09:19 -0400 MIME-Version: 1.0 Sent to CCL by: "Jan Labanowski" [jkl===wowway.biz] Posted by CCL Maintainer on behalf of InChi Trust The latest InChI Trust newsletter is at http://mailchi.mp/459edbeab3b0/inchi-trust-news-and-inchi-meeting-details?e=26aec8cf72 . A progress report is at http://www.inchi-trust.org/wp/wp-content/uploads/2017/04/InChITrust-Newsletter-February-2017.pdf . New members this year include CAS, Bio-Rad and Springer Nature. Details of the latest releases of InChI and RInChI are at http://www.inchi-trust.org/downloads/ Status and Future of the IUPAC InChI: Context and Use Cases. A meeting at NIH, August 16 1. See https://www.eventbrite.com/e/status-and-future-of-the-iupac-inchi-context-and-use-cases-tickets-33391619232?ref=ebtnebregn