From owner-chemistry@ccl.net Sat Jul 7 10:58:00 2018 From: "=?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal victor]![fluor.quimica.uniovi.es" To: CCL Subject: CCL: thoughts on computational chemistry course Message-Id: <-53373-180707064610-24906-hnIkpUqygxwW/i6XGG5qGg::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: Sat, 7 Jul 2018 12:45:55 +0200 MIME-Version: 1.0 Sent to CCL by: =?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal [victor[*]fluor.quimica.uniovi.es] * Thomas Manz tmanz|,|nmsu.edu [2018-07-06 10:21:58 -0600]: > Dear colleagues, > > I believe the ability to compute meaningful and reliable bond orders really > enriched the course and made for some fun projects. Although bond order is > a widely used concept, only recently has a reliable way to compute it been > developed that works across an extremely wide range of material types ( T. > A. Manz, “Introducing DDEC6 atomic population analysis: part 3. > Comprehensive method to compute bond orders,” *RSC Advances*, 7 (2017) > 45552-45581 (open access) http://doi.org/10.1039/c7ra07400j . ). It's great > for a student who is just learning computational chemistry to be able to > take a molecule or system that no one knows the bond orders for and be able > within a few days to calculate a meaningful answer for the first time. It > really empowers them and makes them feel that they can do research that is > meaningful and cutting edge. There are millions of interesting and novel > materials for which the bond orders are unknown, and students can really > get in on the ground floor. It's quite an opportunity. > > If any of you are teaching a computational chemistry course during the next > year, you may want to incorporate some of these ideas into your curriculum. > If any of you have recently taught a computational chemistry course, feel > free to mention your experiences regarding what worked well and what didn't. Thomas, ¡Thanks for sharing your experiences! I will read everything I can on whatever you make public, including the references you show in this email. I teached last time on computational chemistry in 2011-12, a long time, but the new Bolonia degrres in Spain have removed the subject, relegating it to a master. Our the current erasmus-mundi-+ is full of professors: that's the problem of living in a country full of computational chemists. Maybe we have teached too many and too well ;-) Believe me that the best students can enjoy the conection between quantum chemistry and equilibrium thermodynamics. If the subject is foreing to you, let me recommend the original article on the gibbs code. It was written by my former student, the late Miguel Álvarez Blanco and it is still the most cited one in mi google scholar page. Forget about citations: it is an excellent description on how equilibrium thermodynamics of materials comes > from quantum chemistry. How the energy versus volume equation of state is the origin of every thermodynamic potential in the internal energy branch. For my next 2018--19 course, where statistical thermodynamics is king, I have decided using a flipping classroom method. I will send the beamer slides to the arxiv site to be publicly accessible. Thanks again to bring us your experience, Víctor Luaña -- . . One should not treat others in ways that one would not like / `' \ to be treated /(o)(o)\ (Golden rule of ethics) /`. \/ .'\ / '`'` \ "Freedom!, freedom!, freedom! After that put whatever | \'`'`/ | term you like" | |'`'`| | --Largo Caballero (socialist, spanish president in the exile, \/`'`'`'\/ shortly before dying) ==(((==)))===================================+ A person is slave of his words ! Dr.Víctor Luaña, in silico chemist & prof. ! and owner of his silences. ! Departamento de Química Física y Analítica ! ! Universidad de Oviedo, 33006-Oviedo, Spain ! "Never let your sense of morals ! e-mail: ! prevent you from doing what is ! phone: +34-984080927 fax: +34-985103125 ! right." +--------------------------------------------+ -- Salvor Hardin, "Foundation" GroupPage: Articles: git-hub: ORCID: 0000-0003-4585-4627; RID: H-2045-2015 From owner-chemistry@ccl.net Sat Jul 7 19:12:00 2018 From: "Andreas Klamt klamt**cosmologic.de" To: CCL Subject: CCL: thoughts on computational chemistry course Message-Id: <-53374-180707124431-14100-oTP8Zu0jD6uC2/VJLsInlw%x%server.ccl.net> X-Original-From: Andreas Klamt Content-Language: de-DE Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=utf-8 Date: Sat, 7 Jul 2018 18:44:15 +0200 MIME-Version: 1.0 Sent to CCL by: Andreas Klamt [klamt^-^cosmologic.de] ... If you like to enable your students to do any real world computational chemistry, don't forget to teach them a little bit about solvation. Best regards Andreas Am 07.07.2018 um 12:45 schrieb Víctor Luaña Cabal victor]![fluor.quimica.uniovi.es: > Sent to CCL by: =?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal [victor[*]fluor.quimica.uniovi.es] > * Thomas Manz tmanz|,|nmsu.edu [2018-07-06 10:21:58 -0600]: >> Dear colleagues, >> >> I believe the ability to compute meaningful and reliable bond orders really >> enriched the course and made for some fun projects. Although bond order is >> a widely used concept, only recently has a reliable way to compute it been >> developed that works across an extremely wide range of material types ( T. >> A. Manz, “Introducing DDEC6 atomic population analysis: part 3. >> Comprehensive method to compute bond orders,” *RSC Advances*, 7 (2017) >> 45552-45581 (open access) http://doi.org/10.1039/c7ra07400j . ). It's great >> for a student who is just learning computational chemistry to be able to >> take a molecule or system that no one knows the bond orders for and be able >> within a few days to calculate a meaningful answer for the first time. It >> really empowers them and makes them feel that they can do research that is >> meaningful and cutting edge. There are millions of interesting and novel >> materials for which the bond orders are unknown, and students can really >> get in on the ground floor. It's quite an opportunity. >> >> If any of you are teaching a computational chemistry course during the next >> year, you may want to incorporate some of these ideas into your curriculum. >> If any of you have recently taught a computational chemistry course, feel >> free to mention your experiences regarding what worked well and what didn't. > Thomas, > > ¡Thanks for sharing your experiences! I will read everything I can on > whatever you make public, including the references you show in this > email. > > I teached last time on computational chemistry in 2011-12, a long time, but > the new Bolonia degrres in Spain have removed the subject, relegating it > to a master. Our the current erasmus-mundi-+ is full of professors: that's > the problem of living in a country full of computational chemists. Maybe > we have teached too many and too well ;-) > > Believe me that the best students can enjoy the conection between quantum > chemistry and equilibrium thermodynamics. If the subject is foreing to you, > let me recommend the original article on the gibbs code. It was written > by my former student, the late Miguel Álvarez Blanco and it is still the > most cited one in mi google scholar page. Forget about citations: it is an > excellent description on how equilibrium thermodynamics of materials comes >> from quantum chemistry. How the energy versus volume equation of state is > the origin of every thermodynamic potential in the internal energy branch. > > For my next 2018--19 course, where statistical thermodynamics is king, > I have decided using a flipping classroom method. I will send the beamer > slides to the arxiv site to be publicly accessible. > > Thanks again to bring us your experience, > Víctor Luaña > -- > . . One should not treat others in ways that one would not like > / `' \ to be treated > /(o)(o)\ (Golden rule of ethics) > /`. \/ .'\ > / '`'` \ "Freedom!, freedom!, freedom! After that put whatever > | \'`'`/ | term you like" > | |'`'`| | --Largo Caballero (socialist, spanish president in the exile, > \/`'`'`'\/ shortly before dying) > ==(((==)))===================================+ A person is slave of his words > ! Dr.Víctor Luaña, in silico chemist & prof. ! and owner of his silences. > ! Departamento de Química Física y Analítica ! > ! Universidad de Oviedo, 33006-Oviedo, Spain ! "Never let your sense of morals > ! e-mail: ! prevent you from doing what is > ! phone: +34-984080927 fax: +34-985103125 ! right." > +--------------------------------------------+ -- Salvor Hardin, "Foundation" > GroupPage: > Articles: > git-hub: > ORCID: 0000-0003-4585-4627; RID: H-2045-2015> > > -- Prof. Dr. Andreas Klamt CEO / Geschäftsführer COSMOlogic GmbH & Co. KG Imbacher Weg 46 D-51379 Leverkusen, Germany phone +49-2171-731681 fax +49-2171-731689 e-mail klamt++cosmologic.de web www.cosmologic.de [University address: Inst. of Physical and Theoretical Chemistry, University of Regensburg] HRA 20653 Amtsgericht Koeln, GF: Prof. Dr. Andreas Klamt Komplementaer: COSMOlogic Verwaltungs GmbH HRB 49501 Amtsgericht Koeln, GF: Prof. Dr. Andreas Klamt From owner-chemistry@ccl.net Sat Jul 7 22:24:00 2018 From: "=?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal victor::fluor.quimica.uniovi.es" To: CCL Subject: CCL: thoughts on computational chemistry course Message-Id: <-53375-180707221004-1238-xhdP57q31p9kbvtldzQ46Q\a/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=iso-8859-1 Date: Sun, 8 Jul 2018 04:09:47 +0200 MIME-Version: 1.0 Sent to CCL by: =?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal [victor---fluor.quimica.uniovi.es] * Andreas Klamt klamt**cosmologic.de [2018-07-07 18:44:15 +0200]: > > Sent to CCL by: Andreas Klamt [klamt^-^cosmologic.de] > ... If you like to enable your students to do any real world > computational chemistry, don't forget to teach them a little bit about > solvation. Andreas, An important observation. As solvation is not my field of expertise I would appreciate a short actualization. What method is curently assumed to be the most advanced form of treating solvation? I am currently interested in old 1920's experiments regarding alcaline metals in liquid NH_3. I was thinking on a mixed method: describe the alcaline metal plus the first solvation shell as an explicit quantum cluster model and represent the rest of the liquid as a continuous dielectric using a cosmo or similar model. What do you think? This is not an exercise for students, just something for learning myself. At least right now. Best regards, Vctor Luaa -- . . One should not treat others in ways that one would not like / `' \ to be treated /(o)(o)\ (Golden rule of ethics) /`. \/ .'\ / '`'` \ "Freedom!, freedom!, freedom! After that put whatever | \'`'`/ | term you like" | |'`'`| | --Largo Caballero (socialist, spanish president in the exile, \/`'`'`'\/ shortly before dying) ==(((==)))===================================+ A person is slave of his words ! Dr.Vctor Luaa, in silico chemist & prof. ! and owner of his silences. ! Departamento de Qumica Fsica y Analtica ! ! Universidad de Oviedo, 33006-Oviedo, Spain ! "Never let your sense of morals ! e-mail: ! prevent you from doing what is ! phone: +34-984080927 fax: +34-985103125 ! right." +--------------------------------------------+ -- Salvor Hardin, "Foundation" GroupPage: Articles: git-hub: ORCID: 0000-0003-4585-4627; RID: H-2045-2015