From owner-chemistry@ccl.net Sun Apr 28 02:50:00 2013
From: "Markus Kaukonen markus.kaukonen{:}iki.fi" <owner-chemistry:+:server.ccl.net>
To: CCL
Subject: CCL: Heterogeneous electrochemical QM-MM
Message-Id: <-48619-130428024753-30485-g1HPLHiiW5mZlgPUlPutBw:+:server.ccl.net>
X-Original-From: Markus Kaukonen <markus.kaukonen^^^iki.fi>
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Date: Sun, 28 Apr 2013 09:47:41 +0300
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Sent to CCL by: Markus Kaukonen [markus.kaukonen#iki.fi]
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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
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<div dir=3D"ltr"><div><div><div>Dear Brian,<br><br></div>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.<br>
<br></div>I'm slowly working along these lines:<br><a href=3D"https://w=
iki.fysik.dtu.dk/ase/ase/calculators/ase_qmmm_manyqm.html#module-ase_qmmm_m=
anyqm">https://wiki.fysik.dtu.dk/ase/ase/calculators/ase_qmmm_manyqm.html#m=
odule-ase_qmmm_manyqm</a><br>
<br></div><div>Another option:<br><a href=3D"http://www.uni-ulm.de/nawi/naw=
i-thphchemie/research/theory-of-electrocatalysis.html">http://www.uni-ulm.d=
e/nawi/nawi-thphchemie/research/theory-of-electrocatalysis.html</a><br></di=
v>
<div><br></div>Terveisin, Markus<br><div><div><div><div class=3D"gmail_extr=
a">=A0 <br><br><div class=3D"gmail_quote">On 26 April 2013 19:53, Brian Ski=
nn brian.skinn%a%<a href=3D"http://gmail.com">gmail.com</a> <span dir=3D"lt=
r"><<a href=3D"mailto:owner-chemistry|ccl.net" target=3D"_blank">owner-c=
hemistry|ccl.net</a>></span> wrote:<br>
<blockquote class=3D"gmail_quote" style=3D"margin:0px 0px 0px 0.8ex;border-=
left:1px solid rgb(204,204,204);padding-left:1ex"><div dir=3D"ltr"><div><di=
v>Hello all-<br><br></div>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.<br>
<br>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.<br><br><br>Thanks,<br></div>
Brian Skinn (<a href=3D"mailto:brian.skinn]![gmail.com" target=3D"_blank">b=
rian.skinn]![gmail.com</a>)<br>
</div>
</blockquote></div><br><br clear=3D"all"><br>-- <br>--www=3D<a href=3D"http=
://www.iki.fi/markus.kaukonen">http://www.iki.fi/markus.kaukonen</a><br>--<=
a href=3D"mailto:Markus.Kaukonen|iki.fi">Markus.Kaukonen|iki.fi</a> <br>--o=
ffice: Karjaan lukio <br>
--home: Viinirinne 3 F 12, 02630 Espoo, FIN<br>--tel: h 045-1242068<br><br>=
<br>
</div></div></div></div></div>
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From owner-chemistry@ccl.net Sun Apr 28 18:53:00 2013
From: "Walter Ca on wcanon[A]ciq.uchile.cl" <owner-chemistry .. server.ccl.net>
To: CCL
Subject: CCL: g-tensor EPR in ADF
Message-Id: <-48620-130428185135-19422-Zv9rANGh3iGFFqKRrWpOxQ .. server.ccl.net>
X-Original-From: "Walter Ca on" <wcanon-,-ciq.uchile.cl>
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" <owner-chemistry===server.ccl.net>
To: CCL
Subject: CCL: g-tensor EPR in ADF
Message-Id: <-48621-130428204650-29719-VAFaN7yVvb6D3VQJl0N/Sg===server.ccl.net>
X-Original-From: manohar sehgal <manoharsehgal###hotmail.com>
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Date: Mon, 29 Apr 2013 06:16:44 +0530
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Sent to CCL by: manohar sehgal [manoharsehgal a hotmail.com]
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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 =
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<body class=3D'hmmessage'><div dir=3D'ltr'> =3BPls. try<BR><font face=
=3D"Times New Roman">=0A=
=0A=
</font><BR><p style=3D"margin: 0in 0in 0pt=3B" class=3D"MsoNormal"><b style=
=3D"mso-bidi-font-weight: normal=3B"><font face=3D"Times New Roman">Methodo=
logy<?xml:namespace prefix =3D o ns =3D "urn:schemas-microsoft-com:office:o=
ffice" /><o:p></o:p></font></b></p><font face=3D"Times New Roman">=0A=
=0A=
</font><BR><p style=3D"margin: 0in 0in 0pt=3B text-align: justify=3B line-h=
eight: 150%=3B" class=3D"MsoNormal"><font face=3D"Times New Roman">After <i=
style=3D"mso-bidi-font-style: normal=3B">Pre</i>-<i style=3D"mso-bidi-font=
-style: normal=3B">optimization=0A=
</i>of the complexes=2C run SW by applying <i style=3D"mso-bidi-font-style:=
normal=3B">Single=0A=
Point=2C LDA*=2C Default=2C Spin Orbit=2C Unrestricted=2C None</i> and <i s=
tyle=3D"mso-bidi-font-style: normal=3B">Collinear</i> commands by using DZ*=
or TPZ* <i style=3D"mso-bidi-font-style: normal=3B">Basis sets </i>keeping=
spin polarization=0A=
equal to the number of unpaired in the complex<i style=3D"mso-bidi-font-sty=
le: normal=3B">.</i> All the complexes have <i style=3D"mso-bidi-font-style=
: normal=3B">Nysom=0A=
</i>symmetry<i style=3D"mso-bidi-font-style: normal=3B">.</i> =3B<span =
style=3D"mso-spacerun: yes=3B"> =3B</span></font></p><p style=3D"margin=
: 0in 0in 0pt=3B text-align: justify=3B" class=3D"MsoNormal"><font face=3D"=
Times New Roman">----------------------------------------------------------=
-------------------------------------------------</font></p><font face=3D"T=
imes New Roman">=0A=
=0A=
<b style=3D"mso-bidi-font-weight: normal=3B"><span style=3D'font-family: "T=
imes New Roman"=3B font-size: 12pt=3B mso-fareast-font-family: "Times New R=
oman"=3B mso-ansi-language: EN-US=3B mso-fareast-language: EN-US=3B mso-bid=
i-language: AR-SA=3B'>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</span></b></font><br> =3B<BR><div><div =
id=3D"SkyDrivePlaceholder"></div>>=3B From: owner-chemistry(-)ccl.net<br>&g=
t=3B To: manoharsehgal(-)hotmail.com<br>>=3B Subject: CCL: g-tensor EPR in =
ADF<br>>=3B Date: Sun=2C 28 Apr 2013 18:51:34 -0400<br>>=3B <br>>=3B =
<br>>=3B Sent to CCL by: "Walter Ca on" [wcanon]_[ciq.uchile.cl]<br>>=
=3B Dear CCl subscribers=2C<br>>=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.<br>>=3B Thanks in Advance<br>>=3B Wal=
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