From owner-chemistry@ccl.net Fri Oct 11 11:37:01 2024 From: "Peter Burger burger!^!chemie.uni-hamburg.de" To: CCL Subject: CCL: ionization / equilibrium / solvation Message-Id: <-55227-241011113525-4241-Ot4xO7j/+y6+HBSemw34RQ * server.ccl.net> X-Original-From: "Peter Burger" Date: Fri, 11 Oct 2024 11:35:23 -0400 Sent to CCL by: "Peter Burger" [burger*|*chemie.uni-hamburg.de] Dear all. I want to calculate the thermodynamics of the following reaction with DFT. 2 M-X = M-X-M+ + X- where M-X and M-X-M+ are neutral and cationic metal complexes and X- is an anionic ligand. Certainly, I have to include solvation, e.g. COSMO to obtain a more realistic picture, by calculation of MX, M-X-M+ and X-. E=E(M-X-M)+E(X-)-2 E(M-X). But, is there also a way to obtain *absolute* values comparable with the experiment? Perhaps, by including X- in the outer sphere in the calculation of M-X-M+ and including explicit solvation with the real solvent and perform MD on top? This would then include two calculations, one for (MX)]_[explicit solvation and for (M-X-M,X-)]_[explicit solvation. This is obviously related to any kind of ionization process of the type M,H-X = M,H+ + X- including the calculation of pKs for acids (H-X). But if I remember correctly, for the pK calculations a fudge factor is usually employed from calibration calculations to obtain the correct experimental value. Many thanks in advance. Best regards Peter From owner-chemistry@ccl.net Fri Oct 11 12:23:01 2024 From: "Susi Lehtola susi.lehtola===helsinki.fi" To: CCL Subject: CCL: Winter School on Solvation and Embedding in Helsinki, Finland Dec 9 - Dec 12 Message-Id: <-55228-241011121852-7309-vRT4Udv54SHWpq/TgaEbRA-.-server.ccl.net> X-Original-From: Susi Lehtola Content-Language: en-US Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=UTF-8 Date: Fri, 11 Oct 2024 19:18:38 +0300 MIME-Version: 1.0 Sent to CCL by: Susi Lehtola [susi.lehtola_._helsinki.fi] Dear colleagues, we are organizing the 38th Helsinki Winter School in theoretical chemistry on Dec 9 - Dec 12 at the University of Helsinki, Finland, on the topic of "Solvation and Embedding". The school has no registration or attendance fees, but participants have to organize and pay for their own travel. For more information on the school and the link to the registration, please refer to http://www.chem.helsinki.fi/ws2024.html Best wishes, Susi -- ------------------------------------------------------------------------------ Mr. Susi Lehtola, PhD Academy of Finland research fellow susi.lehtola^^helsinki.fi Associate professor, computational chemistry http://susilehtola.github.io/ University of Helsinki, Finland ------------------------------------------------------------------------------ Susi Lehtola, FT akatemiatutkija susi.lehtola^^helsinki.fi dosentti, laskennallinen kemia http://susilehtola.github.io/ Helsingin yliopisto ------------------------------------------------------------------------------ From owner-chemistry@ccl.net Fri Oct 11 16:11:01 2024 From: "Abdelkader Majouri majouri.abdelkader1993*gmail.com" To: CCL Subject: CCL: Winter School on Solvation and Embedding in Helsinki, Finland Dec 9 - Dec 12 Message-Id: <-55229-241011160640-1168-TMdDewGBHE/1KMKrsQN8Bw++server.ccl.net> X-Original-From: Abdelkader Majouri Content-Type: multipart/alternative; boundary="000000000000e6f839062439057c" Date: Fri, 11 Oct 2024 21:06:19 +0100 MIME-Version: 1.0 Sent to CCL by: Abdelkader Majouri [majouri.abdelkader1993~!~gmail.com] --000000000000e6f839062439057c Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable Hello, I=E2=80=99m from Tunisia and how can I get the visa here ? *Dr Majouri Abdelkader* *---------------------* *P.h D student at ENSIT* *University of Tunis, 92, Avenue 9 avril 1938, Tunis - 1 007* *Laboratory of Nanomaterials Nanotechnology and Energy, Faculty of Sciences of Tunis University of Tunis, El Manar, 2092 TunisNational Higher School of Engineers of Tunis[+216] 99 55 45 88* On Fri, Oct 11, 2024 at 19:09 Susi Lehtola susi.lehtola=3D=3D=3Dhelsinki.fi= < owner-chemistry[A]ccl.net> wrote: > > Sent to CCL by: Susi Lehtola [susi.lehtola_._helsinki.fi] > Dear colleagues, > > > we are organizing the 38th Helsinki Winter School in theoretical chemistr= y > on > Dec 9 - Dec 12 at the University of Helsinki, Finland, on the topic of > "Solvation and Embedding". The school has no registration or attendance > fees, > but participants have to organize and pay for their own travel. > > For more information on the school and the link to the registration, plea= se > refer to http://www.chem.helsinki.fi/ws2024.html > > Best wishes, > > Susi > -- > > -------------------------------------------------------------------------= ----- > Mr. Susi Lehtola, PhD Academy of Finland research fellow > susi.lehtola]|[helsinki.fi Associate professor, computational > chemistry > http://susilehtola.github.io/ University of Helsinki, Finland > > -------------------------------------------------------------------------= ----- > Susi Lehtola, FT akatemiatutkija > susi.lehtola]|[helsinki.fi dosentti, laskennallinen kemia > http://susilehtola.github.io/ Helsingin yliopisto > > -------------------------------------------------------------------------= ----- > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > --000000000000e6f839062439057c Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Hello, I=E2=80=99m from Tunisia and how can I get the vis= a here ?

Dr Majouri Abdelkader
---------------------
P.h D student at ENSIT
University of Tunis, 92, Avenue 9 avril 1938, Tuni= s - 1 007
Laboratory of Nanomaterials Nanotechnology and E= nergy, Faculty of Sciences of Tunis University of Tunis, El Manar, 2092 Tun= is
National Higher School of Engineers of Tunis
[+216] 99 55 45 88


On Fri, Oct 11, 202= 4 at 19:09 Susi Lehtola susi.lehtola=3D=3D=3Dhelsinki.fi <owner-chemi= stry[A]ccl.net> wrote:

Sent to CCL by: Susi Lehtola [susi.lehtola_._helsinki.fi]
Dear colleagues,


we are organizing the 38th Helsinki Winter School in theoretical chemistry = on
Dec 9 - Dec 12 at the University of Helsinki, Finland, on the topic of
"Solvation and Embedding". The school has no registration or atte= ndance fees,
but participants have to organize and pay for their own travel.

For more information on the school and the link to the registration, please=
refer to http://www.chem.helsinki.fi/ws2024.html

Best wishes,

Susi
--
---------------------------------------------------------------------------= ---
Mr. Susi Lehtola, PhD=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0Academ= y of Finland research fellow
susi.lehtola]|[helsinki.fi=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 Associate profess= or, computational chemistry
http://susilehtola.github.io/=C2=A0 =C2=A0 =C2=A0University of Hels= inki, Finland
---------------------------------------------------------------------------= ---
Susi Lehtola, FT=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 akatemiatutkija
susi.lehtola]|[helsinki.fi=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 dosentti, laskenn= allinen kemia
http://susilehtola.github.io/=C2=A0 =C2=A0 =C2=A0Helsingin yliopist= o
---------------------------------------------------------------------------= ---



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