From owner-chemistry@ccl.net Sun Jun 1 02:04:00 2014 From: "Rzepa, Henry S h.rzepa:imperial.ac.uk" To: CCL Subject: CCL: DFT14poll Message-Id: <-50128-140601020202-16344-smXrMjw04ds741Ap2/9UAw]![server.ccl.net> X-Original-From: "Rzepa, Henry S" Content-Language: en-US Content-Type: multipart/signed; boundary="Apple-Mail=_0197600C-2C95-401C-9687-CD4F347E3D29"; protocol="application/pgp-signature"; micalg=pgp-sha512 Date: Sun, 1 Jun 2014 06:01:52 +0000 MIME-Version: 1.0 Sent to CCL by: "Rzepa, Henry S" [h.rzepa-x-imperial.ac.uk] --Apple-Mail=_0197600C-2C95-401C-9687-CD4F347E3D29 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=windows-1252 Can I suggest that in future this poll be extended to indicate WHY any = person indicates they LIKE a functional? As we all know, the choice of = functional so often depends on what the property of interest is.=20 I suggest initially a relatively short controlled list of properties, = which can then be extended by =93crowd sourcing=94. Properties I have = in mind might be eg 1. Reaction barriers 2. Normal mode analysis 3. Chiroptical properties 4. Hydrogen bonds 5. Excitation energies 6. Main group elements 7. Transition metals 8. Relativistic elements 9. NMR shieldings, NMR couplings 10. etc That way, we could find out eg the most liked functional for eg looking = at hydrogen bonds. That would be enormously helpful to anyone looking = to study eg hydrogen bonds. And I think shortly we might be voting on another =93zoo=94, = dispersion corrections. Thus nowadays =93D=94 is invariably qualified = by eg =93D3=94.=20 On 31 May 2014, at 19:08, Marcel Swart marcel.swart###icrea.cat = wrote: > Dear all, >=20 > it is time again for the annual online popularity poll for density = functionals.=20 > Because of the attempts last year to bias the outcome of the poll = through > repetitive single-answer votes, we have moved the poll to SurveyMoz,=20= > in order to avoid having people voting more than once. > (for more information, see = http://trends-in-science.blogspot.com/2014/01/results-for-dft13poll.html) >=20 > The DFT popularity poll is based on an idea by Miquel Duran after a = seminar given by Matthias Bickelhaupt (see = http://www.marcelswart.eu/dft-poll/newsitem.pdf). By choice only 20 = density functionals are given in the Primera Divisi=F3, 20 in the Segona = Divisi=F3 with 10 reserve places available (in Segona Divisi=F3) for = additional suggestions (mail these to marcel.swart (at) udg.edu). The = functionals are ordered alphabetically (except for the reserve places = that are ordered chronologically). Please indicate for both the Primera = Divisi=F3 and the Segona Divisi=F3 what you think of current density = functionals.=20 >=20 > The poll will be open until Oct. 1 2014, after which the ranking of = density functionals for the year 2014 will be made. >=20 --Apple-Mail=_0197600C-2C95-401C-9687-CD4F347E3D29 Content-Transfer-Encoding: 7bit Content-Disposition: attachment; filename="signature.asc" Content-Type: application/pgp-signature; name="signature.asc" Content-Description: Message signed with OpenPGP using GPGMail -----BEGIN PGP SIGNATURE----- Version: GnuPG/MacGPG2 v2.0.22 (Darwin) Comment: GPGTools - https://gpgtools.org iQEcBAEBCgAGBQJTisHQAAoJEO1XNzHjQU1WNWcH/3Mqt86MGeH8bB9wJ58lbvjE S4SfG2n7XGiLHYW/z2+fkPcYA5cILUDxEADIpcaMaFVIC03FvapDfn1jLxETFHL+ 730WLn8rylhwW+PhAQ29sCBKwObreLzAsXK7gnCfzcW+8UK1/WeEoNFe+8MLMKPY qs522PGjrP/ziHoKrLWirvuc4eif2SnkiOFaetb7SL1antPF+jVVPyfuChm4/+du Ktvm+KVHfhfMPwpscfnPEIbcSw9BjirC5pS8Sb+xQjTSBla1tP4GURnMWnddWf3B /PHPtivLy5BvWNzrZi7raf6+Y5qVWJB2n+GOrIejcTl/G3h1qS8xpUMbgJydPck= =DPiP -----END PGP SIGNATURE----- --Apple-Mail=_0197600C-2C95-401C-9687-CD4F347E3D29-- From owner-chemistry@ccl.net Sun Jun 1 13:18:00 2014 From: "vadiraj kurdekar vadirajgcppc(a)yahoo.co.in" To: CCL Subject: CCL: Protein-ligand interaction study in orphan receptors Message-Id: <-50129-140601113045-19330-995VNH2IwKtpkFCtZ9G9Zw++server.ccl.net> X-Original-From: vadiraj kurdekar Content-Type: multipart/alternative; boundary="1871113123-2041668153-1401636637=:76536" Date: Sun, 1 Jun 2014 23:30:37 +0800 (SGT) MIME-Version: 1.0 Sent to CCL by: vadiraj kurdekar [vadirajgcppc*yahoo.co.in] --1871113123-2041668153-1401636637=:76536 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable HI prija=0A=0Aif experimentally ligand binding site is proved then its obvi= ous that ligand is also reported=0A=A0=0AWith Regards,=0A=A0=0AVadiraj Kurd= ekar,=0AResearch Scholar, Pharmacy Dept.,=0ABirla Institute of Technology a= nd Science-Pilani,=0APilani Campus,=A0=0ARajasthan, PIN: 333031=0AIndia.=0A= Mobile: + 91 9460763664=0AThis e-mail (and any attachments), is confidentia= l and may be privileged. It may be read, copied and used only by intended r= ecipients. Unauthorized access to this e-mail (or attachments) and disclosu= re or copying of its contents or any action taken in reliance on it is unla= wful. Unintended recipients must notify the sender immediately by e-mail/ph= one & delete it from their system without making any copies or disclosing i= t to a third person.=0A=A0=0A=A0=0A=A0=0A=0A=0AOn Thursday, 29 May 2014 4:4= 3 PM, Prija Ponnan prija.ponnan ~ gmail.com wrote= :=0A =0A=0A=0AHello Group members.=A0=0AHow to study computationally protei= n-ligand interactions in orphan receptors(receptors with unidentified endog= enous ligands) when experimentally ligand binding is proved.=0A=0AThank you= =0A=0APrija Ponnan --1871113123-2041668153-1401636637=:76536 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
HI prija

if experimentall= y ligand binding site is proved then its obvious that ligand is also report= ed
=  
<= /span>
With Regards,
 
<= /font>
<= b class=3D"" style=3D"">Vadiraj Kurdekar,
Research Scholar, Pharmacy Dept.,
Birla Institute of Technology and Science= -Pilani,
Pi= lani Campus, 
Rajasthan, PIN: 333031
India.
Mobile: + 91 9460763664
This e-mail (and any attachments), is confidential and may be = privileged. It may be read, copied and used only by intended recipients. Un= authorized access to this e-mail (or attachments) and disclosure or copying= of its contents or any action taken in reliance on it is unlawful. Unintended recipients must notify the sende= r immediately by e-mail/phone & delete it from their system without mak= ing any copies or disclosing it to a third person.
<= div class=3D"" style=3D"">
 
 
 


On Thursday, 29 May 2014 4:43 PM, Prija Ponnan prija.ponn= an ~ gmail.com <owner-chemistry/a\ccl.net> wrote:


=

Hello Group members. =

=0A=0A

How to study computationally protein-ligand interactions in or= phan receptors(receptors with unidentified endogenous ligands) when experim= entally ligand binding is proved.

=0A=0A

Thank you

Prija Ponnan =0A
 
=0A

--1871113123-2041668153-1401636637=:76536-- From owner-chemistry@ccl.net Sun Jun 1 13:53:00 2014 From: "=?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal victor,fluor.quimica.uniovi.es" To: CCL Subject: CCL: DFT14poll Message-Id: <-50130-140601123110-1928-0FpGsMvMlxbmLAU4xujHfw(-)server.ccl.net> X-Original-From: =?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal Content-disposition: inline Content-transfer-encoding: 8BIT Content-type: text/plain; charset=utf-8 Date: Sun, 01 Jun 2014 18:26:01 +0200 MIME-version: 1.0 Sent to CCL by: =?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal [victor-.-fluor.quimica.uniovi.es] On Sun, Jun 01, 2014 at 06:01:52AM +0000, Rzepa, Henry S h.rzepa:imperial.ac.uk wrote: > Can I suggest that in future this poll be extended to indicate WHY any person indicates they LIKE a functional? As we all know, the choice of functional so often depends on what the property of interest is. > > I suggest initially a relatively short controlled list of properties, which can then be extended by “crowd sourcing”. Properties I have in mind might be eg > > 1. Reaction barriers > 2. Normal mode analysis > 3. Chiroptical properties > 4. Hydrogen bonds > 5. Excitation energies > 6. Main group elements > 7. Transition metals > 8. Relativistic elements > 9. NMR shieldings, NMR couplings > 10. etc > > That way, we could find out eg the most liked functional for eg looking > at hydrogen bonds. That would be enormously helpful to anyone looking > to study eg hydrogen bonds. Dear Prof. Rzepa, I have a deep respect for your work, that I use to love, but in this case I dislike strongly the idea of deciding the use of a functional by popularity. There are plenty of examples in which the most popular route was not the best, just the easiest. It took decades, in many cases, to turn back wrong but popular decisions. Two candidates should be advised to create a safe road: the easiest AND the the best founded. Notice that the most popular is not in my list. Popularity can be obtained by well studied techniques that have nothing to do with any real measurement of quality. As for your list of properties it is very useful and I will keep it carefully. Best regards, Dr. Víctor Luaña -- \|/ |^.^| +---!OO--\_/--OO!------------------------------+----------------------- ! Dr.Víctor Luaña ! ! Departamento de Química Física y Analítica ! ! Universidad de Oviedo, 33006-Oviedo, Spain ! ! e-mail: victor(a)fluor.quimica.uniovi.es ! ! phone: +34-985-103491 fax: +34-985-103125 ! +----------------------------------------------+ GroupPage : http://azufre.quimica.uniovi.es/ (being reworked) From owner-chemistry@ccl.net Sun Jun 1 14:27:00 2014 From: "Marcel Swart marcel.swart|icrea.cat" To: CCL Subject: CCL: DFT14poll Message-Id: <-50131-140601131626-15291-yt7IfumKgnEwkdgg6KdHbg]=[server.ccl.net> X-Original-From: Marcel Swart Content-Type: multipart/alternative; boundary="Apple-Mail=_F58B4F87-BE1C-4824-BF21-1066A8638C79" Date: Sun, 1 Jun 2014 19:16:14 +0200 Mime-Version: 1.0 (Mac OS X Mail 7.3 \(1878.2\)) Sent to CCL by: Marcel Swart [marcel.swart/./icrea.cat] --Apple-Mail=_F58B4F87-BE1C-4824-BF21-1066A8638C79 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=windows-1252 Dear Henry, this indeed could be very useful.=20 We will try to add both suggestions to next year=92s edition. Any additional properties (apart from the 9 already listed below) can be sent to me (before Oct. 1, marcel.swart (at) udg.edu), to be included in the Newsitem of the 2014 edition. Marcel On 2014-06-01, at 08:01, Rzepa, Henry S h.rzepa:imperial.ac.uk = wrote: > Can I suggest that in future this poll be extended to indicate WHY = any person indicates they LIKE a functional? As we all know, the = choice of functional so often depends on what the property of interest = is.=20 >=20 > I suggest initially a relatively short controlled list of properties, = which can then be extended by =93crowd sourcing=94. Properties I have = in mind might be eg >=20 > 1. Reaction barriers > 2. Normal mode analysis > 3. Chiroptical properties > 4. Hydrogen bonds > 5. Excitation energies > 6. Main group elements > 7. Transition metals > 8. Relativistic elements > 9. NMR shieldings, NMR couplings > 10. etc >=20 > That way, we could find out eg the most liked functional for eg = looking at hydrogen bonds. That would be enormously helpful to anyone = looking to study eg hydrogen bonds. >=20 > And I think shortly we might be voting on another =93zoo=94, = dispersion corrections. Thus nowadays =93D=94 is invariably qualified = by eg =93D3=94.=20 On 31 May 2014, at 19:08, Marcel Swart marcel.swart###icrea.cat = wrote: > Dear all, >=20 > it is time again for the annual online popularity poll for density = functionals.=20 > Because of the attempts last year to bias the outcome of the poll = through > repetitive single-answer votes, we have moved the poll to SurveyMoz,=20= > in order to avoid having people voting more than once. > (for more information, see = http://trends-in-science.blogspot.com/2014/01/results-for-dft13poll.html) >=20 > The DFT popularity poll is based on an idea by Miquel Duran after a = seminar given by Matthias Bickelhaupt (see = http://www.marcelswart.eu/dft-poll/newsitem.pdf). By choice only 20 = density functionals are given in the Primera Divisi=F3, 20 in the Segona = Divisi=F3 with 10 reserve places available (in Segona Divisi=F3) for = additional suggestions (mail these to marcel.swart (at) udg.edu). The = functionals are ordered alphabetically (except for the reserve places = that are ordered chronologically). Please indicate for both the Primera = Divisi=F3 and the Segona Divisi=F3 what you think of current density = functionals.=20 >=20 > The poll will be open until Oct. 1 2014, after which the ranking of = density functionals for the year 2014 will be made. =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D Prof. Dr. Marcel Swart ICREA Research Professor at Institut de Qu=EDmica Computacional i Cat=E0lisi Universitat de Girona Facultat de Ci=E8ncies Campus Montilivi 17071 Girona Catalunya (Spain) tel +34-972-418861 fax +34-972-418356 e-mail marcel.swart!A!icrea.cat marcel.swart!A!udg.edu web http://www.marcelswart.eu vCard addressbook://www.marcelswart.eu/MSwart.vcf =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D --Apple-Mail=_F58B4F87-BE1C-4824-BF21-1066A8638C79 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=windows-1252 Dear = Henry,

this indeed could be very = useful. 
We will try to add both suggestions to next = year=92s edition.
Any additional properties (apart from the 9 = already listed below)
can be sent to me (before Oct. 1, = marcel.swart (at) udg.edu),
to = be included in the Newsitem of the 2014 = edition.

Marcel

On = 2014-06-01, at 08:01, Rzepa, Henry S h.rzepa:imperial.ac.uk <owner-chemistry!A!ccl.net> = wrote:

Can  I suggest that in future this poll be extended = to indicate WHY any person indicates they  LIKE  a functional? = As we all know, the choice of functional so often depends on what the = property of interest is.

I suggest initially a relatively short = controlled list of properties, which can then be extended by =  =93crowd sourcing=94. Properties  I have in mind might be = eg

1. Reaction barriers
2. Normal mode analysis
3. = Chiroptical properties
4. Hydrogen bonds
5. Excitation = energies
6. Main group elements
7. Transition metals
8. = Relativistic elements
9. NMR shieldings, NMR couplings
10. = etc

That way, we could find out eg the most liked functional for = eg looking at hydrogen bonds.  That would be enormously helpful to = anyone looking to study eg hydrogen bonds.

And  I think = shortly we might be voting on another =93zoo=94,  dispersion = corrections.   Thus nowadays  =93D=94 is invariably = qualified by eg =93D3=94. 

On 31 = May 2014, at 19:08, Marcel Swart marcel.swart###icrea.cat = <owner-chemistry*o*ccl.net> wrote:

Dear all,

it is time again = for the annual online popularity poll for density = functionals. 
Because of the attempts last year to bias the = outcome of the poll through
repetitive single-answer votes, we have = moved the poll to SurveyMoz, 
in order to avoid having people = voting more than once.
(for more information, see http://trends-in-science.blogspot.com/2014/01/results-for-dft13pol= l.html)

The DFT popularity poll is based on an idea by Miquel = Duran after a seminar given by Matthias Bickelhaupt (see http://www.marcel= swart.eu/dft-poll/newsitem.pdf). By choice only 20 density = functionals are given in the Primera Divisi=F3, 20 in the Segona Divisi=F3= with 10 reserve places available (in Segona Divisi=F3) for additional = suggestions (mail these to marcel.swart (at) udg.edu). The functionals are ordered = alphabetically (except for the reserve places that are ordered = chronologically). Please indicate for both the Primera Divisi=F3 and the = Segona Divisi=F3 what you think of current density = functionals. 

The poll will be open until Oct. 1 2014, after = which the ranking of density functionals for the year 2014 will be = made.

=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
Prof. Dr. Marcel = Swart

ICREA Research Professor at
Institut de Qu=EDmica = Computacional i Cat=E0lisi
Universitat de Girona

Facultat de = Ci=E8ncies
Campus Montilivi
17071 Girona
Catalunya = (Spain)

tel
+34-972-418861
fax
+34-972-418356
e-mailmarcel.swart!A!icrea.cat
marce= l.swart!A!udg.edu
web
http://www.marcelswart.eu
vCard



= --Apple-Mail=_F58B4F87-BE1C-4824-BF21-1066A8638C79-- From owner-chemistry@ccl.net Sun Jun 1 15:33:00 2014 From: "Robert Molt Jr r.molt.chemical.physics!=!gmail.com" To: CCL Subject: CCL: DFT14poll Message-Id: <-50132-140601150716-26054-hFgECIwWDYZP0MXN2RoY9w-,-server.ccl.net> X-Original-From: Robert Molt Jr Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=UTF-8; format=flowed Date: Sun, 01 Jun 2014 15:07:06 -0400 MIME-Version: 1.0 Sent to CCL by: Robert Molt Jr [r.molt.chemical.physics]_[gmail.com] Sirs and Madames: A "popularity contest" is anathema to science. The world should not weight the opinion of Rodney Bartlett and Robert Molt equally in coupled cluster theory. Perhaps we should take a poll on what people think the first spherical harmonic is? Or take a poll on whether Planck's constant is too small? Evidence and and logic drive science. -Robert Molt On 06/01/2014 12:26 PM, Víctor Luaña Cabal victor,fluor.quimica.uniovi.es wrote: > Sent to CCL by: =?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal [victor-.-fluor.quimica.uniovi.es] > On Sun, Jun 01, 2014 at 06:01:52AM +0000, Rzepa, Henry S h.rzepa:imperial.ac.uk wrote: >> Can I suggest that in future this poll be extended to indicate WHY any person indicates they LIKE a functional? As we all know, the choice of functional so often depends on what the property of interest is. >> >> I suggest initially a relatively short controlled list of properties, which can then be extended by “crowd sourcing”. Properties I have in mind might be eg >> >> 1. Reaction barriers >> 2. Normal mode analysis >> 3. Chiroptical properties >> 4. Hydrogen bonds >> 5. Excitation energies >> 6. Main group elements >> 7. Transition metals >> 8. Relativistic elements >> 9. NMR shieldings, NMR couplings >> 10. etc >> >> That way, we could find out eg the most liked functional for eg looking >> at hydrogen bonds. That would be enormously helpful to anyone looking >> to study eg hydrogen bonds. > Dear Prof. Rzepa, > > I have a deep respect for your work, that I use to love, but in this > case I dislike strongly the idea of deciding the use of a functional by > popularity. There are plenty of examples in which the most popular route > was not the best, just the easiest. It took decades, in many cases, to > turn back wrong but popular decisions. Two candidates should be advised > to create a safe road: the easiest AND the the best founded. Notice that > the most popular is not in my list. Popularity can be obtained by well > studied techniques that have nothing to do with any real measurement > of quality. > > As for your list of properties it is very useful and I will keep it > carefully. > > Best regards, > Dr. Víctor Luaña > > -- > \|/ > |^.^| > +---!OO--\_/--OO!------------------------------+----------------------- > ! Dr.Víctor Luaña ! > ! Departamento de Química Física y Analítica ! > ! Universidad de Oviedo, 33006-Oviedo, Spain ! > ! e-mail: victor*fluor.quimica.uniovi.es ! > ! phone: +34-985-103491 fax: +34-985-103125 ! > +----------------------------------------------+ > GroupPage : http://azufre.quimica.uniovi.es/ (being reworked)> > From owner-chemistry@ccl.net Sun Jun 1 18:38:00 2014 From: "Giuseppe Mallia g.mallia]=[imperial.ac.uk" To: CCL Subject: CCL:G: CRYSTAL14 announcement and related events ( ISAMS2014 and MSSC2014) Message-Id: <-50133-140601183554-8153-GXd3g6YL4eMYhySJiD8v4Q_._server.ccl.net> X-Original-From: "Giuseppe Mallia" Date: Sun, 1 Jun 2014 18:35:53 -0400 Sent to CCL by: "Giuseppe Mallia" [g.mallia~~imperial.ac.uk] ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ ==> CRYSTAL14 RELEASED! New features and performance enhancements for an improved characterization of periodic systems. ==> ISAMS2014 International school on Ab initio Modelling of Solids with CRYSTAL14 http://www.crystal.unito.it/isams2014 Regensburg (Germany), July 20-25, 2014 ==> MSSC2014 - Ab initio Modelling in Solid State Chemistry Discovering quantum-mechanical simulations with CRYSTAL (New Users) http://www3.imperial.ac.uk/mssc2014 London (UK), September 15-19, 2014 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ CRYSTAL14 RELEASED! The new version of CRYSTAL is available at the Crystal Solutions web site. CRYSTAL is a general-purpose program for the study of crystalline solids. It computes the electronic structure of periodic systems (3D, 2D, 1D) within Hartree Fock, density functional or various hybrid HF/DFT approximations. The Bloch functions of the periodic systems are expanded as linear combinations of atom centred Gaussian functions. Powerful screening techniques are used to exploit real space locality. Space group symmetry is also fully exploited. CRYSTAL14 is a major release and the most relevant new features are: - Static first- and second-hyperpolarizability and the corresponding electric susceptibilities tensors through a Coupled Perturbed HF/KS scheme - Improved phonon dispersion calculation (phonon band structure and DOSs, ADPs and Debye-Waller factors, ...) - Raman and IR intensities through a CPHF/KS approach - Automated calculation of the piezoelectric and photoelastic tensors of crystalline systems - New DFT functionals: mGGA, Range-separated hybrids and Double-hybrids - Automatic generation of fullerene-like structures - New tools to model low-dimensionality systems (nanorods, nanoparticles, ..) - New tools for the treatment of solid solutions - Improved Massive-parallel version (MPPcrystal - distributed memory) - Internal interface to CRYSCOR for electronic structure calculations of 1D,- 2D- and 3D-periodic non-conducting systems at the L-MP2 correlated level and Double-Hybrids - Internal interface to TOPOND for topological analysis of the charge density Binaries are available for different platforms. For an easier installation on Linux, RPM and DEB packages are now available. For further information: CRYSTAL web site: www.crystal.unito.it Crystal Solutions web site: www.crystalsolutions.eu Contacts: info[A]crystalsolutions.eu ; crystal[A]unito.it ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ ISAMS2014 International school on Ab initio Modelling of Solids with CRYSTAL14 http://www.crystal.unito.it/isams2014 University of Regensburg, Germany July 20-25, 2014 Directors: R. Weihrich - B. Civalleri The Department of Chemistry of the University of Regensburg, in collaboration with the Theoretical Chemistry Group of the University of Torino, is organizing an international school on the ab initio simulation of solids. The aim of the School in Regensburg is to present the new release of the CRYSTAL14 and CRYSCOR14 codes. The School is addressed both to new and experienced users (PhD students, Post-Docs and researchers) with interests in solid state chemistry, physics, materials science, surface science and catalysis. During the School, a special session will be devoted to topics of interest for the Priority Project SPP1415 (Crystalline non-equilibrium phases). Registration is open. ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ MSSC2014 Ab initio Modelling in Solid State Chemistry London Edition (New Users): http://www3.imperial.ac.uk/mssc2014 London (UK), 15 - 19 September 2014 Directors: L. Bernasconi - N.M. Harrison - G. Mallia The week long school is designed for new users of CRYSTAL, PhD students, Post-Docs and researchers with interests in solid state chemistry, physics, materials science, surface science, catalysis, magnetism and nano-science. It will provide both an introduction to the capabilities of quantum mechanical simulation and to the practical use of CRYSTAL. Registration is open. ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~