From owner-chemistry@ccl.net Thu Jun 30 03:16:00 2011 From: "Bradley Welch bwelch5|a|slu.edu" To: CCL Subject: CCL: Radical noble gas interactions Message-Id: <-45005-110630031418-11587-Jvh4dLCZ2f9MUBYQXu6POw:_:server.ccl.net> X-Original-From: Bradley Welch Content-Type: multipart/alternative; boundary=001485e9aca4bf700004a6e8a55e Date: Thu, 30 Jun 2011 02:14:10 -0500 MIME-Version: 1.0 Sent to CCL by: Bradley Welch [bwelch5+/-slu.edu] --001485e9aca4bf700004a6e8a55e Content-Type: text/plain; charset=ISO-8859-1 Hello all, Does anyone know of any theoretical and/or experimental work done with radical-noble gas dimers? Best, Bradley Welch Saint Louis University --001485e9aca4bf700004a6e8a55e Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hello all,=A0


Does anyone know of any the= oretical and/or experimental work done with radical-noble gas dimers?=A0


Best,

Bradle= y Welch
Saint Louis University=A0
--001485e9aca4bf700004a6e8a55e-- From owner-chemistry@ccl.net Thu Jun 30 08:25:01 2011 From: "arslan ali arslanali1986 a gmail.com" To: CCL Subject: CCL: Proton affinity Message-Id: <-45006-110630082252-18351-Sf5etctm5DtqfDYHOQItUQ#%#server.ccl.net> X-Original-From: arslan ali Content-Type: text/plain; charset=ISO-8859-1 Date: Thu, 30 Jun 2011 17:22:45 +0500 MIME-Version: 1.0 Sent to CCL by: arslan ali [arslanali1986(-)gmail.com] hello, i am highly intrested to know how can i calculate Proton affinity. I consulted some books and articles but i am still not able to perform it. I will be very thankful to you if you advise me some steps. Look forward for your kindness. Arslan From owner-chemistry@ccl.net Thu Jun 30 08:59:00 2011 From: "Andreas W Goetz agoetz _ sdsc.edu" To: CCL Subject: CCL: AMBER Workshop in Shanghai, China, August 22-26, 2011 Message-Id: <-45007-110630034608-26628-ACmfJyx2cosa2xrBDjPePw^^^server.ccl.net> X-Original-From: "Andreas W Goetz" Date: Thu, 30 Jun 2011 03:46:05 -0400 Sent to CCL by: "Andreas W Goetz" [agoetz^-^sdsc.edu] Dear all, I am pleased to announce the first AMBER workshop to take place in Asia. It will be held at the ECNU (East China Normal University) campus, which is nicely located in the city of Shanghai, China. Registration will open on Monday, July 4, 2011 and the registration deadline is Sunday, July 17, 2011. Details on the workshop and how to apply can be found at following web page: http://shanghai2011.ambermd.org DATES: Monday August 22, 2011 to Friday August 26, 2011 LOCATION: Shanghai, China HOST: Prof. John Zhang, Prof. Ye Mei (East China Normal University) INSTRUCTORS: Prof. Ross Walker, Dr. Andreas Goetz (San Diego Supercomputer Center) TARGET AUDIENCE: Graduate students, postdocs and young faculty who have limited experience in Molecular Dynamics and/or the AMBER software and would benefit from an introductory workshop that also covers advanced topics and the latest features in the AMBER software, including GPU acceleration. AVAILABLE SPACES: 50 COST: Registration and attendance of the workshop is free. However, a fee of 300 RMB is charged to cover costs associated with course materials for the participants. Participants are expected to pay for their own travel and accomodation. RESTRICTIONS ON ATTENDEES: The workshop will be open to any student or academic from around the world although preference will be given to those studying or working in Asia. WORKSHOP LANGUAGE: The official workshop language (including all course materials) will be English. Limited support during the hands-on sessions will also be provided in Chinese). Please forward this announcement to anybody you think may be interested in this workshop. Thanks. All the best, Andreas Goetz From owner-chemistry@ccl.net Thu Jun 30 10:34:00 2011 From: "Paul Jerabek.:.mathematik.uni-marburg.de" To: CCL Subject: CCL: Proton affinity Message-Id: <-45008-110630092514-14673-k8H7I556PnWddTvRqKS7pQ#server.ccl.net> X-Original-From: Paul Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Thu, 30 Jun 2011 15:25:03 +0200 MIME-Version: 1.0 Sent to CCL by: Paul [Jerabek(_)mathematik.uni-marburg.de] It's pretty straightforward: Calculate the energies of your compound and your protonated compound with the method of your choice and subtract them from each other. I always use the thermodynamically corrected energies (enthalpies) from that purpose. Cheers Paul Am 30.06.2011 14:22, schrieb arslan ali arslanali1986 a gmail.com: > Sent to CCL by: arslan ali [arslanali1986(-)gmail.com] > hello, > > i am highly intrested to know how can i calculate Proton affinity. I > consulted some books and articles but i am still not able to perform > it. > > I will be very thankful to you if you advise me some steps. > Look forward for your kindness. > > > Arslan> From owner-chemistry@ccl.net Thu Jun 30 11:48:00 2011 From: "Hao-Bo Guo guohaobo[*]gmail.com" To: CCL Subject: CCL: Proton affinity Message-Id: <-45009-110630114551-26218-euO59A0ppv2cIkqTxLAqGQ---server.ccl.net> X-Original-From: Hao-Bo Guo Content-Type: multipart/alternative; boundary=bcaec50164ad3f236204a6efcb22 Date: Thu, 30 Jun 2011 11:45:44 -0400 MIME-Version: 1.0 Sent to CCL by: Hao-Bo Guo [guohaobo###gmail.com] --bcaec50164ad3f236204a6efcb22 Content-Type: text/plain; charset=ISO-8859-1 First of all, do not forget to add corrections to the basis set superposition error (BSSE). The direct subtraction procedure only reflects the gas phase energetics, thus it is far from reality since the proton affinity is usually related to the pKa in solution. Hao-Bo On Thu, Jun 30, 2011 at 9:25 AM, Paul Jerabek.:.mathematik.uni-marburg.de < owner-chemistry..ccl.net> wrote: > > Sent to CCL by: Paul [Jerabek(_)mathematik.uni-**marburg.de > ] > It's pretty straightforward: Calculate the energies of your compound and > your protonated compound with the method of your choice and subtract them > from each other. I always use the thermodynamically corrected energies > (enthalpies) from that purpose. > > Cheers > > Paul > > Am 30.06.2011 14:22, schrieb arslan ali arslanali1986 a gmail.com: > >> Sent to CCL by: arslan ali [arslanali1986(-)gmail.com] >> hello, >> >> i am highly intrested to know how can i calculate Proton affinity. I >> consulted some books and articles but i am still not able to perform >> it. >> >> I will be very thankful to you if you advise me some steps. >> Look forward for your kindness. >> >> >> Arslan> http://www.ccl.net/cgi-bin/**ccl/send_ccl_message http://www.ccl.net/cgi-bin/**ccl/send_ccl_message chemistry/announcements/**conferences/ > > Search Messages: http://www.ccl.net/chemistry/**searchccl/index.shtml http://www.ccl.net/spammers.**txt > > RTFI: http://www.ccl.net/chemistry/**aboutccl/instructions/ > > > --bcaec50164ad3f236204a6efcb22 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable First of all, do not forget to add corrections to the basis set superpositi= on error (BSSE). The direct subtraction procedure only reflects the gas pha= se energetics,=A0 thus it is far from reality since the proton affinity is = usually related to the pKa in solution.

Hao-Bo

On Thu, Jun 30, 2011 at 9:25 A= M, Paul Jerabek.:.mathematik.u= ni-marburg.de <owner-chemistry..ccl.net> wrote:

Sent to CCL by: Paul [Jerabek(_)mathematik.uni-marburg.de]
It's pretty straightforward: Calculate the energies of your compound an= d your protonated compound with the method of your choice and subtract them= from each other. I always use the thermodynamically corrected energies (en= thalpies) from that purpose.

Cheers

=A0 =A0Paul

Am 30.06.2011 14:22, schrieb arslan ali arslanali1986 a gmail.com:
Sent to CCL by: arslan ali [arslanali1986(-)gmail.com]
hello,

i am highly intrested to know how can i calculate Proton affinity. =A0I
consulted some books and articles but i am still not able to perform
it.

I will be very thankful to you if you advise me some steps.
Look forward for your kindness.


Arslan>



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--bcaec50164ad3f236204a6efcb22-- From owner-chemistry@ccl.net Thu Jun 30 12:22:00 2011 From: "Giuseppe Mallia malliagiuseppe%%googlemail.com" To: CCL Subject: CCL: MSSC2011 - Turin Edition - Registration Deadline TODAY Message-Id: <-45010-110630115806-1919-F/VE7DwBkAJoQ93iOifhDQ(-)server.ccl.net> X-Original-From: "Giuseppe Mallia" Date: Thu, 30 Jun 2011 11:58:04 -0400 Sent to CCL by: "Giuseppe Mallia" [malliagiuseppe/./googlemail.com] Please note that the deadline for Registration to "MSSC2011 - Turin Edition" is today. The programme is available at the the following link: http://www.crystal.unito.it/mssc2011/progr_tmp.html ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ WORKSHOP ANNOUNCEMENTS ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ MSSC2011 - Ab initio Modelling in Solid State Chemistry Turin Edition (Experienced Users): Featuring CRYSTAL09 and CRYSCOR http://www.crystal.unito.it/mssc2011 Torino, Italy, September 4-9, 2011 Directors: R. Dovesi - C. Pisani Its aim is to illustrate the features of the CRYSTAL09 and CRYSCOR09 programs: CRYSTAL09 main new features include: transition state search, phonon dispersion, linear and non-linear dielectric properties through the CPHF/CPKS scheme, automated calculation of EOS and elastic constants, exploitation of special symmetry for nanotubes and helices, and more. CRYSCOR09 is the first publicly distribute code that allows to compute the MP2 correlation energy of periodic structures. The school is addressed to all CRYSTAL's users, senior researchers and scientists with a good background in solid state chemistry and physics, who can take advantage of the two codes for their applications Memorial Carla Roetti On September 7th, there will be a day in memory of Carla Roetti. Eminent scientists (E. Clementi, F. Illas, ...) will give a survey on the development of theoretical and computational chemistry from molecules to solids and viceversa. ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ From owner-chemistry@ccl.net Thu Jun 30 13:36:00 2011 From: "Peeter Burk peeter.burk- -ut.ee" To: CCL Subject: CCL: Proton affinity Message-Id: <-45011-110630105852-12323-qNX4UiZ3bU6KY/VwEzfYwA _ server.ccl.net> X-Original-From: Peeter Burk Content-Type: multipart/mixed; boundary="------------020204000807010409010609" Date: Thu, 30 Jun 2011 17:58:41 +0300 MIME-Version: 1.0 Sent to CCL by: Peeter Burk [peeter.burk,+,ut.ee] This is a multi-part message in MIME format. --------------020204000807010409010609 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit If you want to get proton affinity you HAVE to use enhtalpies (also for naked proton or you will get systematic error by 1.5 kcal/mol). Best regards Peeter On 06/30/2011 04:25 PM, Paul Jerabek.:.mathematik.uni-marburg.de wrote: > > Sent to CCL by: Paul [Jerabek(_)mathematik.uni-marburg.de] > It's pretty straightforward: Calculate the energies of your compound and > your protonated compound with the method of your choice and subtract > them from each other. I always use the thermodynamically corrected > energies (enthalpies) from that purpose. > > Cheers > > Paul > > Am 30.06.2011 14:22, schrieb arslan ali arslanali1986 a gmail.com: >> Sent to CCL by: arslan ali [arslanali1986(-)gmail.com] >> hello, >> >> i am highly intrested to know how can i calculate Proton affinity. I >> consulted some books and articles but i am still not able to perform >> it. >> >> I will be very thankful to you if you advise me some steps. >> Look forward for your kindness. >> >> >> Arslanhttp://www.ccl.net/chemistry/sub_unsub.shtmlConferences: > http://server.ccl.net/chemistry/announcements/conferences/> --------------020204000807010409010609 Content-Type: text/x-vcard; charset=utf-8; name="peeter_burk.vcf" Content-Transfer-Encoding: 7bit Content-Disposition: attachment; filename="peeter_burk.vcf" begin:vcard fn:Peeter Burk n:Burk;Peeter email;internet:peeter.burk(_)ut.ee tel;work:+372 7375 258 x-mozilla-html:FALSE version:2.1 end:vcard --------------020204000807010409010609-- From owner-chemistry@ccl.net Thu Jun 30 17:11:01 2011 From: "Gyankosh gyankosh#%#yahoo.com" To: CCL Subject: CCL: Proton affinity Message-Id: <-45012-110630143508-966-XEugaK/bCZ5sy7q0aUb+Vw[]server.ccl.net> X-Original-From: Gyankosh Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=us-ascii Date: Thu, 30 Jun 2011 14:34:52 -0400 Mime-Version: 1.0 (iPhone Mail 8J2) Sent to CCL by: Gyankosh [gyankosh() yahoo.com] You might check http://dx.doi.org/10.1021/jp107450n Adam On Jun 30, 2011, at 8:22 AM, "arslan ali arslanali1986 a gmail.com" wrote: > > Sent to CCL by: arslan ali [arslanali1986(-)gmail.com] > hello, > > i am highly intrested to know how can i calculate Proton affinity. I > consulted some books and articles but i am still not able to perform > it. > > I will be very thankful to you if you advise me some steps. > Look forward for your kindness. > > > Arslan> >