Hai ccl subscribers,

Im G= ajalakshmi from Anna university. im interested in calculating charge = transport properties, especially reorganization energy

of electron and hole transport and its emission spectra.. can u help = me in this regard

Tr= uly,

Gajalakshmi

--235919422-1070213694-1415422491=:99696-- From owner-chemistry@ccl.net Sat Nov 8 04:58:01 2014 From: "Bjoern Baumeier baumeier _ mpip-mainz.mpg.de" To: CCL Subject: CCL: Reorganization energy and emission spectra of organic molecules Message-Id: <-50719-141108045637-16248-RSF3rrgo2jU70DMv2fgnEw(0)server.ccl.net> X-Original-From: Bjoern Baumeier Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=UTF-8; format=flowed Date: Sat, 08 Nov 2014 10:56:26 +0100 MIME-Version: 1.0 Sent to CCL by: Bjoern Baumeier [baumeier_-_mpip-mainz.mpg.de] Dear Gajalakshmi, for charge transport properties, it might be useful to look at: http://pubs.acs.org/doi/abs/10.1021/ct200388s and https://code.google.com/p/votca-ctp/ Bjoern On 11/8/14, 5:54 AM, gajalakshmi gaja2004_15[]yahoo.co.in wrote: > Hai ccl subscribers, > > Im Gajalakshmi from Anna university. im interested in calculating charge transport properties, especially reorganization energy > > of electron and hole transport and its emission spectra.. can u help me in this regard > > > > Truly, > Gajalakshmi > From owner-chemistry@ccl.net Sat Nov 8 08:41:01 2014 From: "B.V.P REDDY reddyteja80,,gmail.com" To: CCL Subject: CCL: using AUTODOCK for platinum complexes Message-Id: <-50720-141108022231-14920-n4lyQgharn42abUK86gIMA*_*server.ccl.net> X-Original-From: "B.V.P REDDY" Date: Sat, 8 Nov 2014 02:22:30 -0500 Sent to CCL by: "B.V.P REDDY" [reddyteja80:gmail.com] hello friends, I have been trying to use Autodock 4.2(rigid docking) for DNA binding studies with certain diammine diaqua platinum(II) complexes. But on running the program, assertion error is shown as: 'the ligand must be preformatted with autotors'. Do I need to enter any other parameter for Pt(II) metal centre??? And how to use autotors??? If you have any process for docking with platinum metal complexes please do send me the details. Thank u. B.V.P. REDDY From owner-chemistry@ccl.net Sat Nov 8 09:16:01 2014 From: "Michael Sluydts michael.sluydts::ugent.be" To: CCL Subject: CCL: How to crate SLAB with multiple layers and vacuum Message-Id: <-50721-141108032908-10896-cuLziHBTd+H6jCbjL1fAKQ===server.ccl.net> X-Original-From: Michael Sluydts Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Sat, 08 Nov 2014 09:28:54 +0100 MIME-Version: 1.0 Sent to CCL by: Michael Sluydts [michael.sluydts=ugent.be] Hello Shawkat, How I typically do it nowadays is: 1) get the cif file for the material from crystallography.net or ICSD. 2) convert it to POSCAR using for instance VESTA (or ASE) http://jp-minerals.org/vesta/en/ 3) Then you can download the aconvasp binary which has a function make_slab or the likes (see aconvasp --help) http://materials.duke.edu/aflow.html Best regards, Michael Sluydts Shawkat Islam sislam/./swin.edu.au schreef op 8/11/2014 4:35: > Sent to CCL by: "Shawkat Islam" [sislam**swin.edu.au] > Dear ALL, > > I want to study interaction of molecule with a particular surface. So I > want to create SLAB with multiple layers and vacuum for a FCC 111 surface. > Is there any free software to do so? Iy yes, could you please suggest me. I > am novice in this field, can anyone help me to sort this out. > > Thanks > Shawkat > Australia > sislam*o*swin.edu.au> > From owner-chemistry@ccl.net Sat Nov 8 20:00:01 2014 From: "Shawkat Islam shawkatewu++gmail.com" To: CCL Subject: CCL: Core ionizzation potential calculation in VASP Message-Id: <-50722-141108194837-369-mJcdC3KSw49tShCEVrQHNQ[]server.ccl.net> X-Original-From: "Shawkat Islam" Date: Sat, 8 Nov 2014 19:48:36 -0500 Sent to CCL by: "Shawkat Islam" [shawkatewu:gmail.com] Dear CCL users, I am a new VASP user. I want to calculate core ioniztion potential. Is it possible to calculate in VASP. If yes, could you please guide me how to do so? What changes should I have to make in the INCAR and POSCAR? Thanks. Shawkat Australia sislam/a\swin.edu.au From owner-chemistry@ccl.net Sat Nov 8 22:10:01 2014 From: "Zhigang Shuai zgshuai() tsinghua.edu.cn" To: CCL Subject: CCL: =?utf-8?Q?=E7=AD=94=E5=A4=8D:_Reorganization_energy_and_em?= =?utf-8?Q?ission_spectra_of_organic_molecu?= =?utf-8?Q?les?= Message-Id: <-50723-141108203243-14869-SRBjRpJS8TRlS4DbkUwefg_+_server.ccl.net> X-Original-From: "Zhigang Shuai" Content-Language: zh-cn Content-Type: multipart/alternative; boundary="----=_NextPart_000_0085_01CFFC00.1155F800" Date: Sun, 9 Nov 2014 09:32:23 +0800 MIME-Version: 1.0 Sent to CCL by: "Zhigang Shuai" [zgshuai[*]tsinghua.edu.cn] This is a multipart message in MIME format. ------=_NextPart_000_0085_01CFFC00.1155F800 Content-Type: text/plain; charset="utf-8" Content-Transfer-Encoding: quoted-printable Hi, Dear Gajalakshmi, You may try to use a computational package MOMAP (MOlecular MAterials = Property) develped in my group and freely distributed, see = http://www.shuaigroup.net/. The molecular absorption and emission = spectra, the radiative and non-radiative decay rates (so the = light-emitting efficiency) and the electron and hole transport mobility = (bulk property) can be computed. If any question in using the program, please contact directly the = program manager. Some recent references relating to the computational = work can be found in=20 (1) Shuai and Peng, Physics Reports 2014, 537, 123. (2) Shuai et al., Chemical Society Reviews 2014, 43, 2662. (3) Shuai et al., Accounts of Chemical Research 2014, = (dx.doi.org/10.1021/ar400306k). Best wishes! =20 Zhigang Shuai Tsinghua University, Beijing, China http://www.icqc2015.org/ http://www.shuaigroup.net/ =20 =20 =E5=8F=91=E4=BB=B6=E4=BA=BA: = owner-chemistry+zgshuai=3D=3Dtsinghua.edu.cn::ccl.net = [mailto:owner-chemistry+zgshuai=3D=3Dtsinghua.edu.cn::ccl.net] = =E4=BB=A3=E8=A1=A8 gajalakshmi gaja2004_15[]yahoo.co.in =E5=8F=91=E9=80=81=E6=97=B6=E9=97=B4: 2014=E5=B9=B411=E6=9C=888=E6=97=A5 = 12:55 =E6=94=B6=E4=BB=B6=E4=BA=BA: Shuai, Zhigang =E4=B8=BB=E9=A2=98: CCL: Reorganization energy and emission spectra of = organic molecules =20 Hai ccl subscribers, =20 Im Gajalakshmi from Anna university. im interested in calculating = charge transport properties, especially reorganization energy=20 =20 of electron and hole transport and its emission spectra.. can u help me = in this regard =20 =20 =20 Truly, Gajalakshmi ------=_NextPart_000_0085_01CFFC00.1155F800 Content-Type: text/html; charset="utf-8" Content-Transfer-Encoding: quoted-printable

Hi, Dear = Gajalakshmi,

You may try = to use a computational package MOMAP (MOlecular MAterials Property) = develped in my group and freely distributed, see http://www.shuaigroup.net/. The = molecular absorption and emission spectra, the radiative and = non-radiative decay rates (so the light-emitting efficiency) and the = electron and hole transport mobility (bulk property) can be = computed.

If any = question in using the program, please contact directly the program = manager. Some recent references relating to the computational work can = be found in

(1) Shuai and = Peng, Physics Reports 2014, 537, 123.

(2) Shuai et al., = Chemical Society Reviews 2014, 43, 2662.

(3) Shuai et al., = Accounts of Chemical Research 2014, = (dx.doi.org/10.1021/ar400306k).

Best = wishes!

Zhigang = Shuai

Tsinghua = University, Beijing, China

http://www.icqc2015.org/=

http://www.shu= aigroup.net/

=E5=8F=91=E4=BB= =B6=E4=BA=BA: = owner-chemistry+zgshuai=3D=3Dtsinghua.edu.cn::ccl.net = [mailto:owner-chemistry+zgshuai=3D=3Dtsinghua.edu.cn::ccl.net] =E4=BB=A3=E8=A1=A8 gajalakshmi = gaja2004_15[]yahoo.co.in
=E5=8F=91=E9=80=81=E6=97=B6=E9=97=B4: 2014=E5=B9=B411=E6=9C=888=E6=97=A5 12:55
=E6=94=B6=E4=BB=B6=E4=BA=BA: Shuai, Zhigang =
=E4=B8=BB=E9=A2=98: CCL: = Reorganization energy and emission spectra of organic = molecules

Hai ccl subscribers,

Im Gajalakshmi from Anna university. im interested in = calculating charge transport properties, especially reorganization = energy

of electron and hole transport and its emission spectra.. can u help = me in this regard

Truly,

Gajalakshmi

------=_NextPart_000_0085_01CFFC00.1155F800--