From owner-chemistry@ccl.net Thu Jul 9 00:30:01 2015 From: "Ramesh Kumar rameshchitumalla###gmail.com" To: CCL Subject: CCL: TiO2 cluster formation by Dmol3 Message-Id: <-51521-150709001943-4096-Mu5sKuZJlgGKCSgVAFyT8g[a]server.ccl.net> X-Original-From: Ramesh Kumar Content-Type: multipart/alternative; boundary=047d7bd76aea42c619051a699095 Date: Thu, 9 Jul 2015 13:18:58 +0900 MIME-Version: 1.0 Sent to CCL by: Ramesh Kumar [rameshchitumalla__gmail.com] --047d7bd76aea42c619051a699095 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Dear Karuppu, The given articles may be helpful. Quantum Chemical Study of Photoinjection Processes in Sensitized TiO2 Nanoparticles P. Persson, R. Bergstr=C3=B6m, and S. Lunell J. Phys. Chem. B 104, 10348 (2000) The Smallest Possible Nanocrystals of Semiionic Oxides P. Persson, J. C. M. Gebhardt, and S. Lunell J. Phys. Chem. B 107, 3336 (2003) DFT Modeling of Bare and Dye-Sensitized TiO2 Nanocrystals M. J. Lundqvist, M. Nilsing, P. Persson, S. Lunell Int. J. Quantum Chem., 106, 3214 (2006) Thiocyanate-Free Cyclometalated Ruthenium(II) Sensitizers for DSSC: A Combined Experimental and Theoretical Investigation Ramesh Kumar Chitumalla, K.S.V. Gupta, M. Chandrasekhram, R. Fallahpour, A. Islam, L. Han, Bhanuprakash K and Surya Prakash Singh., Phys. Chem. Chem. Phys. 2014, 16 (6), 2630-2640. DOI: 10.1039/C3CP53613K Adsorption of croconate dyes on TiO2 anatase (101) surface: A periodic DFT study to understand the binding of diketo groups Avinash L Puyad, Ramesh Kumar Chitumalla and K. Bhanuprakash. J. Chem. Sci., 2012, 124 (1), 301-310. DOI: 10.1007/s12039-012-0229-1 A Combined Experimental and Computational Investigation of Anthracene Based Sensitizers for DSSC: Comparison of Cyanoacrylic and Malonic Acid Electron Withdrawing Groups Binding onto the TiO2Anatase (101) Surface Kola Srinivas, K. Yesudas, K. Bhanuprakash, V. Jayathirtha Rao, and L. Giribabu J. Phys. Chem. C, 2009, 113 (46), pp 20117=E2=80=9320126 On Wed, Jul 8, 2015 at 7:12 PM, Karuppusamy M samytamizhan!A!gmail.com < owner-chemistry,,ccl.net> wrote: > > > Sent to CCL by: "Karuppusamy M" [samytamizhan..gmail.com] > Dear CCL community, > I am looking for the theory based paper for constructing TiO2 cluster or > slab to the adsorption of organic molecules for solar cell applications. > For your kind information, I have two carboxylic acid to bind on TiO2. > Is there any reference if you have come across, share with me. I am looking > forward. > > Thanks.... > > > ---------- > with regards, > Karuppu > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > -- With Best Regards Dr. CH. Ramesh Kumar Post Doctoral Research Fellow Chemistry Institute for functional Materials, Pusan National University, Busan. Republic of Korea, 609735 https://sites.google.com/site/rameshchitumalla/home --047d7bd76aea42c619051a699095 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Dear Karuppu,


The given articles may be helpful= .

=C2=A0

Quantum Chemical Study of Photoinjection Processes i= n Sensitized TiO2 Nanoparticles
P. Persson, R. Bergstr=C3=B6m, and S. Lu= nell =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0
J. P= hys. Chem. B 104, 10348 (2000) =C2=A0

=C2=A0

The Smallest Po= ssible Nanocrystals of Semiionic Oxides
P. Persson, J. C. M. Gebhardt, a= nd S. Lunell
=C2=A0J. Phys. Chem. B 107, 3336 (2003)

=C2=A0
DFT Modeling of Bare and Dye-Sensitized TiO2 Nanocrystals
M. J. Lundqv= ist, M. Nilsing, P. Persson, S. Lunell
Int. J. Quantum Chem., 106, 3214 = (2006)


Thiocyanate-Free Cyclometalated Ruthenium(II) Sensitizers= for DSSC: A Combined Experimental and Theoretical Investigation

Ram= esh Kumar Chitumalla, K.S.V. Gupta, M. Chandrasekhram, R. Fallahpour, A. Is= lam, L. Han, Bhanuprakash K and Surya Prakash Singh.,

Phys. Chem. Ch= em. Phys. 2014, 16 (6), 2630-2640. DOI: 10.1039/C3CP53613K


Adso= rption of croconate dyes on TiO2 anatase (101) surface: A periodic DFT stud= y to understand the binding of diketo groups

Avinash L Puyad, Ramesh= Kumar Chitumalla and K. Bhanuprakash. J. Chem. Sci., 2012, 124 (1), 301-31= 0. DOI: 10.1007/s12039-012-0229-1


A Combined Experimental and Co= mputational Investigation of Anthracene Based Sensitizers for DSSC: Compari= son of Cyanoacrylic and Malonic Acid Electron Withdrawing Groups Binding on= to the TiO2Anatase (101) Surface

Kola Srinivas, K. Yesudas, K. Bhanu= prakash, V. Jayathirtha Rao, and L. Giribabu
J. Phys. Chem. C, 2009, 113= (46), pp 20117=E2=80=9320126






On Wed, Jul 8, 201= 5 at 7:12 PM, Karuppusamy M samytamizhan!A!gma= il.com <owner-chemistry,,c= cl.net> wrote:
>
>
> Sent to CCL by: "Karuppu= samy =C2=A0M" [samytamizhan..gmail.com]
> Dear CCL community,
> I am looking for the theory based pa= per for constructing TiO2 cluster or
> slab to the adsorption of orga= nic molecules for solar cell applications.
> For your kind informatio= n, I have two carboxylic acid to bind on TiO2.
> Is there any referen= ce if you have come across, share with me. I am looking
> forward.>
> Thanks....
>
>
> ----------
> with re= gards,
> Karuppu
>
>
>
> -=3D This is automat= ically added to each message by the mailing script =3D-
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--

With Best Regards

Dr. CH. Ramesh Kumar
Post D= octoral Research Fellow
Chemistry Institute for functional Materials,Pusan National University, Busan.
Republic of Korea, 609735
https://sites.goog= le.com/site/rameshchitumalla/home
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