From owner-chemistry@ccl.net Thu Jun 4 13:28:00 2020 From: "Sergio Emanuel Galembeck segalemb{:}usp.br" To: CCL Subject: CCL: NBO Message-Id: <-54085-200603155254-9155-ZUql5fCE3/PrA0Q78+DaYw=server.ccl.net> X-Original-From: Sergio Emanuel Galembeck Content-Type: multipart/alternative; boundary="0000000000002eb6df05a7335f82" Date: Wed, 3 Jun 2020 16:52:34 -0300 MIME-Version: 1.0 Sent to CCL by: Sergio Emanuel Galembeck [segalemb..usp.br] --0000000000002eb6df05a7335f82 Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable Dear Partha, You can use JmolNbo Helper: http://chemgplus.blogspot.com/2013/08/jmol-nbo-visualization-helper.html , http://www.marcelpatek.com/nbo/nbo.html and Jmol http://jmol.sourceforge.net/ Hope this help you, Prof. Dr. Sergio Emanuel Galembeck Computational Quantum Chemistry Laboratory Departamento de Qu=C3=ADmica - FFCLRP-USP Av. Bandeirantes, 3900 14040-901 - Ribeirao Preto-SP Brasil phone: +55(16)33153765 segalemb+*+usp.br Em qua., 3 de jun. de 2020 =C3=A0s 04:37, Partha Sengupta anapspsmo%%gmail.= com < owner-chemistry+*+ccl.net> escreveu: > I am able to draw the donor and acceptor NBOs. Is there any process to > show the picture of the interaction of donor-acceptor NBOs interaction ? > > > P.Sengupta > -- > > > *Dr. Partha Sarathi SenguptaAssociate ProfessorVivekananda Mahavidyalaya, > Burdwan* > --0000000000002eb6df05a7335f82 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Dear Partha,

You can use JmolNbo Helper= :=C2=A0http://chemgplus.blogspot.com/2013/08/jmol-nbo-visualizati= on-helper.html=C2=A0,=C2=A0http://www.marcelpatek.com/nbo/nbo.html
and Jmol=C2= =A0http://jmol.sourceforge.net/

Hope this help you,

Prof. Dr. Sergio Emanuel Galembeck
Comp= utational Quantum Chemistry Laboratory
Departamento de Qu=C3=ADmica= - FFCLRP-USP
Av. Bandeirantes, 3900
14040-901 - Ribeir= ao Preto-SP
Brasil

phone: +55(16)3315376= 5
segalemb+*+u= sp.br


Em qua., 3 de jun. de 2020 =C3= =A0s 04:37, Partha Sengupta anapspsmo%%gmail.c= om <owner-chemistry+*+ccl.n= et> escreveu:

I am able to draw the donor and acceptor NBOs. Is there any process to show the picture of the interaction of donor-acceptor NBOs interaction ?

=C2=A0

P.Se= ngupta
--
Dr. Pa= rtha Sarathi Sengupta
Associate Professor
Vivekananda Mahavidyalaya, = Burdwan
--0000000000002eb6df05a7335f82-- From owner-chemistry@ccl.net Thu Jun 4 14:03:00 2020 From: "=?UTF-8?Q?Francisco_Nu=C3=B1ez_Zarur?= franuz21/./gmail.com" To: CCL Subject: CCL:G: NBO Message-Id: <-54086-200603181015-32694-kO4Cxe7wRB1RAi0a1XOSiA:-:server.ccl.net> X-Original-From: =?UTF-8?Q?Francisco_Nu=C3=B1ez_Zarur?= Content-Type: multipart/alternative; boundary="00000000000084dd0005a7354ab2" Date: Wed, 3 Jun 2020 17:09:58 -0500 MIME-Version: 1.0 Sent to CCL by: =?UTF-8?Q?Francisco_Nu=C3=B1ez_Zarur?= [franuz21:+:gmail.com] --00000000000084dd0005a7354ab2 Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable Dr Sengupta, I think ChemCraft is also able to show the donor-acceptor interactions in the context of NBO. Just run the NBO caLculation according to: https://joaquinbarroso.com/2013/03/06/nbo-chemcraft/ You may visualize any of the target NBOs, then use the tool =E2=80=9CKeep t= his Surface=E2=80=9D on the MO Editor of ChemCraft and on the same molecule you= can visualize the other NBO. This way yo see both NBOs in the screen. It is easy to export the drawing as a picture. Francisco Nu=C3=B1ez Zarur Universidad de Medell=C3=ADn Colombia El El mi=C3=A9, 3 jun 2020 a las 16:42, John Keller jwkeller*o*alaska.edu < owner-chemistry * ccl.net> escribi=C3=B3: > Sent to CCL by: John Keller [jwkeller#,#alaska.edu] > > Hi Dr. Sengupta, > > Multiwfn is an excellent tool for plotting many wavefunction > properties (I have used it and cited it my publications). However, you wi= ll > probably have more control over the appearance of atoms, bonds, and > surfaces if you use Jmol. > > Run a Gaussian NBO job on the WebMO site. The free WebMO site is at > https://www.webmo.net/demoserver/cgi-bin/webmo/login.cgi Plot each NBO in > WebMO and export each as a .cub file. Also save the geometry as a .mol > file. > > Open the .mol file in Jmol. Use the Jmol Isosurface command to plot both > NBOs. See the documentation for Jmol at > https://chemapps.stolaf.edu/jmol/docs/. > > I made a JSmol webpage showing a donor-acceptor interaction of NBOs i= n > the cisplatin molecule. https://tinyurl.com/yarag8px You can > copy-and-paste the commands in the .htm file directly into Jmol to get th= e > same display. > > > > Best Regards, > > John Keller > > University of Alaska Fairbanks > > > > > > Sent from Mail for > Windows 10 > > > > *From: *Partha Sengupta anapspsmo%%gmail.com > *Sent: *Tuesday, June 2, 2020 11:37 PM > *To: *Keller, John W > *Subject: *CCL: NBO > > > > I am able to draw the donor and acceptor NBOs. Is there any process to > show the picture of the interaction of donor-acceptor NBOs interaction ? > > > > P.Sengupta > > -- > > > > *Dr. Partha Sarathi SenguptaAssociate ProfessorVivekananda Mahavidyalaya, > Burdwan* > > > - This is automatically added to each message by the mailing script - To > recover the email address of the author of the message, please change the > strange characters on the top line to the * sign. You can also look up th= e > X-Original-From: line in the mail header. E-mail to subscribers: > CHEMISTRY * ccl.net or use:Before posting, check wait > time at: http://www.ccl.netConferences: > http://server.ccl.net/chemistry/announcements/conferences/ Search > Messages: http://www.ccl.net/chemistry/searchccl/index.shtml If your mail > bounces from CCL with 5.7.1 error, check:--=20 Dr. Francisco Nu=C3=B1ez Zarur Professor of Chemistry Faculty of Basic Sciences University of Medell=C3=ADn Carrera 87 N=C2=BA 30-65, Office 5-103 050026 Medell=C3=ADn, Colombia Tel: +57-4-340-5312 E-mail: fnunez * udem.edu.co --00000000000084dd0005a7354ab2 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Dr Sengupta, I think ChemCraft is also able to show = the donor-acceptor interactions in the context of NBO. Just run the NBO caL= culation according to:=C2=A0

<= div dir=3D"auto">You may visualize any of the target NBOs, then use the too= l =E2=80=9CKeep this Surface=E2=80=9D on the MO Editor of ChemCraft and on = the same molecule you can visualize the other NBO. This way yo see both NBO= s in the screen. It is easy to export the drawing as a picture.=C2=A0
=

Francisco Nu=C3=B1ez Zarur
Universidad de Medell=C3=ADn
Co= lombia=C2=A0


<= /div>

El El mi=C3=A9, 3 jun 2020 a las 16:42, John Keller jwkeller*o*alaska.edu <owner-chemistry * ccl.net> escribi=C3=B3:
Sent to CCL by: John Keller [jwkeller#,#alaska.edu]

Hi Dr. Sengupta,

=C2=A0=C2=A0=C2=A0 Multiwfn= is an excellent tool for plotting many wavefunction properties (I have use= d it and cited it my publications). However, you will probably have more co= ntrol over the appearance of atoms, bonds, and surfaces if you use Jmol.

=C2=A0=C2=A0=C2=A0 Run a Gaussian NBO job on the We= bMO site. The free WebMO site is at https://www.webmo.net/demos= erver/cgi-bin/webmo/login.cgi Plot each NBO in WebMO and export each as= a=C2=A0 .cub file. Also save the geometry as a .mol file.

Open the .mol file in Jmol. Use the Jmol Isosurface command to pl= ot both NBOs. See the documentation for Jmol at https://chemapps.stolaf.edu/jmol/= docs/.

=C2=A0=C2=A0=C2=A0=C2= =A0I made a JSmol webpage showing a donor-acceptor interaction of NBOs in t= he cisplatin molecule. https://tinyurl.com/yarag8px=C2=A0 You can copy-and-paste the co= mmands in the .htm file directly into Jmol to get the same display.<= u>

=C2=A0

Best Regards,

John Keller

University of Alaska Fairbanks

=C2=A0

=C2=A0

Sent from Mail f= or Windows 10

=C2=A0

From: Partha Sengupta anapspsmo%%gmail.com
Sent: T= uesday, June 2, 2020 11:37 PM
To: Keller, John W
Subject: CCL: NBO=

=C2=A0

I am able to draw the donor and acceptor NBOs. Is there any = process to show the picture of the interaction of donor-acceptor NBOs inter= action ?=

=C2=A0

P.Sengupta

--

Dr. Partha S= arathi Sengupta
Associate Professor
Vivekananda Mahavidyalaya, Burdwa= n

=C2=A0

- This is automatically added to each message by the mailing script -E-mail to subscribers: CHEMISTRY * ccl.net or use: http://www.ccl.net/cgi-bin/ccl/send_ccl_message E-mail to administrators: CHEMISTRY-REQUEST * ccl.net or use http://www.ccl.net/cgi-bin/ccl/send_ccl_message Subscribe/Unsubscribe:=20 http://www.ccl.net/chemistry/sub_unsub.shtml Before posting, check wait time at: http://www.ccl.net Job: http://www.ccl.n= et/jobs=20 Conferences: http://server.ccl.net/chemistry/announcements/co= nferences/ Search Messages: http://www.ccl.net/chemistry/searchccl/index.shtmlhttp://= www.ccl.net/spammers.txt RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/
--
<= div>
<= div dir=3D"ltr">
Dr. Francisco Nu=C3=B1ez Zarur
Professor of = Chemistry
Faculty of Basic Sciences
University of= Medell=C3=ADn
Carrera = 87 N=C2=BA 30-65, Office 5-103
050026=C2=A0Medell=C3=ADn, C= olombia
Tel: +57-4-340-5312
E-mail: <= a href=3D"mailto:fnunez * udem.edu.co" target=3D"_blank">fnunez * udem.edu.co

--00000000000084dd0005a7354ab2-- From owner-chemistry@ccl.net Thu Jun 4 22:23:01 2020 From: "Alex Lee Deng alexdeng6]=[gmail.com" To: CCL Subject: CCL: Applied Machine Learning Research Opportunity/Internship Application Message-Id: <-54087-200604153746-18506-D4MVwSs8gGyj8UXOOxnuJg(0)server.ccl.net> X-Original-From: "Alex Lee Deng" Date: Thu, 4 Jun 2020 15:37:45 -0400 Sent to CCL by: "Alex Lee Deng" [alexdeng6^_^gmail.com] Hello, my name is Alex Deng and I am a rising senior at the Academy of Science and Technology in The Woodlands, Texas. This coming summer, I am looking for a research opportunity in the applied computer science and machine learning field. Throughout my education, I have gained extensive experience and interest in Machine Learning and Computer Science and how it can apply to other areas of science, including chemistry. Most notably, I pursued a long term research project in which I successfully developed a smartphone application for identifying a large variety of invasive weeds and pests via machine learning. Through this project, I gained extensive experience in transfer learning and image classification models as well as app development (TFLite) and web server development. I am also self-taught in several other areas of machine learning. If anyone is interested, I believe I could make a great contribution to your project(s), so I would love to get in touch and work with you. Thank you so much. P.S. I am reaching out because I would love this opportunity, and not for any fee, so I am not charging money or anything. I believe I can make a contribution, so please feel free to contact me regardless of circumstances.