From owner-chemistry@ccl.net Wed Jun 1 09:36:01 2016 From: "Jan Jensen compchemhighlights~!~gmail.com" To: CCL Subject: CCL: Computational Chemistry Highlights: May issue Message-Id: <-52230-160601035322-31376-ABF2GAhZuZHbPu87plEQGA[A]server.ccl.net> X-Original-From: Jan Jensen Content-Type: multipart/alternative; boundary=94eb2c047c64451729053432c862 Date: Wed, 1 Jun 2016 09:53:16 +0200 MIME-Version: 1.0 Sent to CCL by: Jan Jensen [compchemhighlights[]gmail.com] --94eb2c047c64451729053432c862 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable The May 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 CCH editors Steven Bachrach, Tobias Schwabe, and and Jan Jensen: Navigating molecular space for reaction mechanisms: an efficient, automated procedure Reactivity and Selectivity of Bowl-Shaped Polycyclic Aromatic Hydrocarbons: Relationship to C60 Heats of formation of platonic hydrocarbon cages by means of high-level thermochemical procedures Chromophore=E2=88=92Protein Coupling beyond Nonpolarizable Models: Understa= nding Absorption in Green Fluorescent Protein Interested in more? There are many ways to subscribe to CCH updates . Also, for your daily computational chemistry fix subscribe to Computational Chemistry Daily --94eb2c047c64451729053432c862 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable

The May issue of=C2=A0Computational Chemist= ry Highlights=C2=A0is out.


CCH is an=C2=A0overlay journal=C2=A0that identifies the most important papers in c= omputational and theoretical chemistry published in the last 1-2 years. CCH= is not affiliated with any publisher: it is a free resource run by scienti= sts for scientists.=C2=A0You can read mor= e about it here.


Tab= le of content for this issue features contributions from CCH editors Steven= Bachrach, Tobias Schwabe, and and Jan Jensen:


Navigat= ing molecular space for reaction mechanisms: an efficient, automated proced= ure




--94eb2c047c64451729053432c862-- From owner-chemistry@ccl.net Wed Jun 1 10:11:01 2016 From: "Hans Lischka hans.lischka##univie.ac.at" To: CCL Subject: CCL: Advanced Workshop on Multireference Theory in Quantum Chemistry Message-Id: <-52231-160601094658-16668-L1U5r0UD2KXMMwXAru7CAQ!=!server.ccl.net> X-Original-From: "Hans Lischka" Date: Wed, 1 Jun 2016 09:46:56 -0400 Sent to CCL by: "Hans Lischka" [hans.lischka###univie.ac.at] Dear Colleagues, I am pleased to announce an Advanced Workshop on Multireference Theory in Quantum Chemistry entitled "COLUMBUS in China" to be held at Tianjin University, Tianjin, China from October 10 to 14, 2016. The present workshop offers a good possibility to participants to become familiar with major multireference methods. The lectures will be given by outstanding scientists and selected applications can be practiced in computer lab work. More information can be found in the attached flyers and in the webpage http://oban.spst.tju.edu.cn/CiC/index.html. We would be glad to welcome you on this occasion at the Tianjin University. Please forward this announcement to your colleagues interested in this subject. Best regards, Hans Lischka hans.lischka|univie.ac.at Tianjin University School of Pharmaceutical Science and Technology 92 Weijin Road, Nankai District, Tianjin, 300072 P.R.China From owner-chemistry@ccl.net Wed Jun 1 14:24:00 2016 From: "Sharvan Kumar shravan.aug12^_^gmail.com" To: CCL Subject: CCL: AIMAll Help Message-Id: <-52232-160601142326-19008-Cp9i2ZdstJhDkl1OdHRzTA|server.ccl.net> X-Original-From: "Sharvan Kumar" Date: Wed, 1 Jun 2016 14:23:25 -0400 Sent to CCL by: "Sharvan Kumar" [shravan.aug12[-]gmail.com] Dear Sir, I am unable to find out the tutorial on visualization of current density through AIMAll using AIMStudio software. I havr this software but I don't know how to visualize current density by this software as you have mentioned in your paper (doi:10.1007/s00214-015-1617-7) I want to calculate the same thing for my molecule I have wfx file and I have been able to visualize BCP< RCP< Bond path, contour, basin path, Isosuface but not current density. please give me the brief knowledge about this what should I have to do in AIMStudio software to visualize current density it would be very helpful for my research. Thank you sir. Regards, Sharvan, SPS, JNU, New Delhi India. From owner-chemistry@ccl.net Wed Jun 1 15:39:01 2016 From: "Susan R. Atlas susie _ sapphire.phys.unm.edu" To: CCL Subject: CCL: Final Call for Abstracts: ES2016 Workshop on Electronic Structure, Albuquerque, NM, June 26-29 Message-Id: <-52233-160601102522-8777-jF9ck4+qJt+0zqw789Dhog[A]server.ccl.net> X-Original-From: "Susan R. Atlas" Content-Type: multipart/alternative; boundary="------------060001080903090101010405" Date: Wed, 01 Jun 2016 08:24:39 -0600 MIME-Version: 1.0 Sent to CCL by: "Susan R. Atlas" [susie##sapphire.phys.unm.edu] This is a multi-part message in MIME format. --------------060001080903090101010405 Content-Type: text/plain; charset=utf-8; format=flowed Content-Transfer-Encoding: 7bit *** FINAL CALL for registration and poster abstract submission *** Dear colleagues, The abstract submission deadline for the *28th ANNUAL WORKSHOP ON RECENT DEVELOPMENTS IN ELECTRONIC STRUCTURE METHODS *is rapidly approaching.**The Workshop will take place on the campus of the University of New Mexico, Albuquerque, NM, June 26-29, 2016. For details on speakers/topics see the workshop website, http://es16.unm.edu **** Poster abstract submission deadline: *June 17*, submit abstract **** On-campus housing, reservation We look forward to welcoming you in Albuquerque! With best regards, ES2016 Local Organizing Committee Susan Atlas and Normand Modine, co-chairs Andrew Baczewski - Bruna Jacobson - Ryan Johnson Luke Shulenburger - Blas P Uberuaga __________________________________________________________ ES2016 28th Annual Electronic Structure Workshop - June 26-29, 2016 University of New Mexico, Albuquerque, NM, USA Web: http://es16.unm.edu Email: es16|,|carc.unm.edu -- ------------------------------------------------------------------ Susan R. Atlas Research Professor of Physics and Astronomy Director, UNM Center for Advanced Research Computing Department of Physics & Astronomy MSC07 4220 p: 505.277.1509 1 University of New Mexico e: susie|,|sapphire.phys.unm.edu Albuquerque, NM 87131-0001 --------------060001080903090101010405 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: 8bit *** FINAL CALL for registration and poster abstract submission ***

Dear colleagues,

      The abstract submission deadline for the 28th ANNUAL WORKSHOP ON RECENT DEVELOPMENTS IN ELECTRONIC STRUCTURE METHODS is rapidly approaching. The Workshop will take place on the campus of the University of New Mexico, Albuquerque, NM, June 26-29, 2016.   For details on speakers/topics see the workshop website, http://es16.unm.edu

      **** Poster abstract submission deadline: June 17, submit abstract
      **** On-campus housing, reservation

     We look forward to welcoming you in Albuquerque!

      With best regards,

                 ES2016 Local Organizing Committee

                 Susan Atlas and Normand Modine, co-chairs
                 Andrew Baczewski - Bruna Jacobson - Ryan Johnson
                 Luke Shulenburger  - Blas P Uberuaga

__________________________________________________________
ES2016 28th Annual Electronic Structure Workshop - June 26-29, 2016
University of New Mexico, Albuquerque, NM, USA                         
Web: http://es16.unm.edu   Email: es16|,|carc.unm.edu              
-- 
------------------------------------------------------------------
 Susan R. Atlas
 Research Professor of Physics and Astronomy
 Director, UNM Center for Advanced Research Computing
 
 Department of Physics & Astronomy
 MSC07 4220                       p: 505.277.1509
 1 University of New Mexico       e: susie|,|sapphire.phys.unm.edu
 Albuquerque, NM 87131-0001
--------------060001080903090101010405-- From owner-chemistry@ccl.net Wed Jun 1 16:14:01 2016 From: "Marcel Swart marcel.swart**icrea.cat" To: CCL Subject: CCL: DFTpoll2016 has started Message-Id: <-52234-160601125249-14265-XswqJo+J/F4+mtafuIxkGQ*o*server.ccl.net> X-Original-From: "Marcel Swart" Date: Wed, 1 Jun 2016 12:52:48 -0400 Sent to CCL by: "Marcel Swart" [marcel.swart~!~icrea.cat] The 2016 edition of the Annual DFT Popularity Poll HAS STARTED. Your preferences for the poll can be entered at www.marcelswart.eu/dft-poll or directly at www.surveymoz.com/s/dft-poll2016. This year's edition continues with the new format of having three questions. With the third question participants can indicate for each functional on the list (both Primera and Segona Divisi 2016), what is their preference for a total of 11 properties (see also Rule #8): Reaction barriers Vibrational frequencies, Normal modes, Thermodynamics Dispersion energy, - stacking Hydrogen bonds Excitation energies and chiroptical properties Main group elements Transition metals Relativistic elements NMR shieldings, NMR couplings Geometries Spin-state splittings For each of these properties one can choose between the following five preferences: ++ Love it ; + Like it ; 0 Neutral ; - Dislike it ; -- Hate it (only for the third question) New in this years edition is that (if wanted) one can save the (partial) answers, and then continue later. This has been added to enable one to respond to the third question in all time that is needed. As usual the poll ends on October 1, after which a news item will be published with the 2016 results, and the full results will be made available through www.marcelswart.eu/dft-poll (just as was done for the 2015 edition). Best regards, Marcel Swart Matthias Bickelhaupt Miquel Duran _____________________________________ Prof Dr Marcel Swart FRSC ICREA Research Professor at Institut de Qumica Computacional i Catlisi (IQCC) Univ. Girona (Spain) COST Action CM1305 (ECOSTBio) chair Girona Seminar 2016 organizer IQCC director RSC Advances associate editor Young Academy of Europe member Web http://www.marcelswart.eu vCard addressbook://www.marcelswart.eu/MSwart.vcf