From owner-chemistry@ccl.net Sun Apr 28 02:50:00 2013 From: "Markus Kaukonen markus.kaukonen{:}iki.fi" To: CCL Subject: CCL: Heterogeneous electrochemical QM-MM Message-Id: <-48619-130428024753-30485-g1HPLHiiW5mZlgPUlPutBw:+:server.ccl.net> X-Original-From: Markus Kaukonen Content-Type: multipart/alternative; boundary=089e01538d540ab33e04db6625a6 Date: Sun, 28 Apr 2013 09:47:41 +0300 MIME-Version: 1.0 Sent to CCL by: Markus Kaukonen [markus.kaukonen#iki.fi] --089e01538d540ab33e04db6625a6 Content-Type: text/plain; charset=ISO-8859-1 Dear Brian, One problem with the simulation of the fuel cell with standard DFT is that electron goes where it has the lowest energy. One solution might be dividing the device in three separate parts (anode, cathode and the electrolyte) each treated with its own QM calculator. I'm slowly working along these lines: https://wiki.fysik.dtu.dk/ase/ase/calculators/ase_qmmm_manyqm.html#module-ase_qmmm_manyqm Another option: http://www.uni-ulm.de/nawi/nawi-thphchemie/research/theory-of-electrocatalysis.html Terveisin, Markus On 26 April 2013 19:53, Brian Skinn brian.skinn%a%gmail.com < owner-chemistry|ccl.net> wrote: > Hello all- > > I was wondering if anyone could suggest a good starting point for reading > about the state of research on heterogeneous electrochemical QM-MM. > Specifically, I'm interested in any frameworks that may exist for > simulation of heterogeneous electrode reactions (metal > dissolution/deposition, redox chemistry, etc.) and the means by which the > 'addition' or 'removal' of electrons from the system by an applied > electrical current is implemented. > > Alternatively, if such problems are known to be intractable (either > infeasible with present hardware/software or demonstrably impossible) I am > interested in learning in that area as well. > > > Thanks, > Brian Skinn (brian.skinn]![gmail.com) > -- --www=http://www.iki.fi/markus.kaukonen --Markus.Kaukonen|iki.fi --office: Karjaan lukio --home: Viinirinne 3 F 12, 02630 Espoo, FIN --tel: h 045-1242068 --089e01538d540ab33e04db6625a6 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Dear Brian,

One problem with t= he simulation of the fuel cell with standard DFT is that electron goes wher= e it has the lowest energy. One solution might be dividing the device in th= ree separate parts (anode, cathode and the electrolyte) each treated with i= ts own QM calculator.

I'm slowly working along these lines:
https://wiki.fysik.dtu.dk/ase/ase/calculators/ase_qmmm_manyqm.html#m= odule-ase_qmmm_manyqm

Another option:
http://www.uni-ulm.d= e/nawi/nawi-thphchemie/research/theory-of-electrocatalysis.html

Terveisin, Markus
=A0

On 26 April 2013 19:53, Brian Ski= nn brian.skinn%a%gmail.com <owner-c= hemistry|ccl.net> wrote:
Hello all-

I was wondering if anyone could suggest a good st= arting point for reading about the state of research on heterogeneous elect= rochemical QM-MM.=A0 Specifically, I'm interested in any frameworks tha= t may exist for simulation of heterogeneous electrode reactions (metal diss= olution/deposition, redox chemistry, etc.) and the means by which the '= addition' or 'removal' of electrons from the system by an appli= ed electrical current is implemented.

Alternatively, if such problems are known to be intractable (either inf= easible with present hardware/software or demonstrably impossible) I am int= erested in learning in that area as well.


Thanks,
Brian Skinn (b= rian.skinn]![gmail.com)



--
--www=3Dhttp://www.iki.fi/markus.kaukonen
--<= a href=3D"mailto:Markus.Kaukonen|iki.fi">Markus.Kaukonen|iki.fi
--o= ffice: Karjaan lukio
--home: Viinirinne 3 F 12, 02630 Espoo, FIN
--tel: h 045-1242068

=
--089e01538d540ab33e04db6625a6-- From owner-chemistry@ccl.net Sun Apr 28 18:53:00 2013 From: "Walter Ca on wcanon[A]ciq.uchile.cl" To: CCL Subject: CCL: g-tensor EPR in ADF Message-Id: <-48620-130428185135-19422-Zv9rANGh3iGFFqKRrWpOxQ .. server.ccl.net> X-Original-From: "Walter Ca on" Date: Sun, 28 Apr 2013 18:51:34 -0400 Sent to CCL by: "Walter Ca on" [wcanon]_[ciq.uchile.cl] Dear CCl subscribers, Anyone knowns how ADF calculate the g-tensor value?, because as far as I known to calculate this value there most be an applied magnetic field. Thanks in Advance Walter From owner-chemistry@ccl.net Sun Apr 28 21:00:00 2013 From: "manohar sehgal manoharsehgal_-_hotmail.com" To: CCL Subject: CCL: g-tensor EPR in ADF Message-Id: <-48621-130428204650-29719-VAFaN7yVvb6D3VQJl0N/Sg===server.ccl.net> X-Original-From: manohar sehgal Content-Type: multipart/alternative; boundary="_140e0e16-0e41-4b1d-a4f5-aa6ac7e28105_" Date: Mon, 29 Apr 2013 06:16:44 +0530 MIME-Version: 1.0 Sent to CCL by: manohar sehgal [manoharsehgal a hotmail.com] --_140e0e16-0e41-4b1d-a4f5-aa6ac7e28105_ Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Pls. try=0A= =0A= Methodology=0A= =0A= After Pre-optimization=0A= of the complexes=2C run SW by applying Single=0A= Point=2C LDA*=2C Default=2C Spin Orbit=2C Unrestricted=2C None and Collinea= r commands by using DZ* or TPZ* Basis sets keeping spin polarization=0A= equal to the number of unpaired in the complex. All the complexes have Nyso= m=0A= symmetry. ----------------------------------------------------------------= -------------------------------------------=0A= =0A= In=0A= some metal ion complexes=2C replace LDA by GGABP=3B rarely you need to chan= ge DZ=0A= and TPZ by a suitable basis set > From: owner-chemistry(-)ccl.net > To: manoharsehgal(-)hotmail.com > Subject: CCL: g-tensor EPR in ADF > Date: Sun=2C 28 Apr 2013 18:51:34 -0400 >=20 >=20 > Sent to CCL by: "Walter Ca on" [wcanon]_[ciq.uchile.cl] > Dear CCl subscribers=2C > Anyone knowns how ADF calculate the g-tensor value?=2C because as far as = I known to calculate this value there most be an applied magnetic field. > Thanks in Advance > Walter >=20 >=20 >=20 > -=3D This is automatically added to each message by the mailing script = =3D- > To recover the email address of the author of the message=2C please chang= e>=20>=20>=20 > Subscribe/Unsubscribe:=20>=20 > Before posting=2C check wait time at: http://www.ccl.net >=20 > Job: http://www.ccl.net/jobs=20>=20>=20 > If your mail bounces from CCL with 5.7.1 error=2C check:>=20>=20 >=20 = --_140e0e16-0e41-4b1d-a4f5-aa6ac7e28105_ Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable
 =3BPls. try
=0A= =0A=

Methodo= logy

=0A= =0A=

After Pre-optimization=0A= of the complexes=2C run SW by applying Single=0A= Point=2C LDA*=2C Default=2C Spin Orbit=2C Unrestricted=2C None and Collinear commands by using DZ*= or TPZ* Basis sets keeping= spin polarization=0A= equal to the number of unpaired in the complex. All the complexes have Nysom=0A= symmetry. =3B =3B

----------------------------------------------------------= -------------------------------------------------

=0A= =0A= In=0A= some metal ion complexes=2C replace LDA by GGABP=3B rarely you need to chan= ge DZ=0A= and TPZ by a suitable basis set
 =3B
>=3B From: owner-chemistry(-)ccl.net
&g= t=3B To: manoharsehgal(-)hotmail.com
>=3B Subject: CCL: g-tensor EPR in = ADF
>=3B Date: Sun=2C 28 Apr 2013 18:51:34 -0400
>=3B
>=3B =
>=3B Sent to CCL by: "Walter Ca on" [wcanon]_[ciq.uchile.cl]
>= =3B Dear CCl subscribers=2C
>=3B Anyone knowns how ADF calculate the g= -tensor value?=2C because as far as I known to calculate this value there m= ost be an applied magnetic field.
>=3B Thanks in Advance
>=3B Wal= ter
>=3B
>=3B
>=3B
>=3B -=3D This is automatically a= dded to each message by the mailing script =3D-
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