To: "Pundlik, Savita Sunil " <savita.pundlik]-[c= rl-global.com>
From: "quantum chem qchem66 ~ gmail.com"
Sent by: owner-chemistry+savita.pundlik=3D=3Dcrl-global.com= ]-[ccl.net
Date: 09/11/2012 07:03AM
Subject: CCL: Chemistry

Sent to CCL by: "quantu= m chem" [qchem66+*+gmail.com]
Dear Members,
   = I shall appreciate if anyone of you coul= d suggest me some good
chemistry literature for a physicist who wants t= o do some work in quantum
chemistry.How to get the conceptual knowledge= of interpreting Molecular
Orbitals, Bonding and electronic structure o= f an atom.
Thanks
qc

-=3D This is automatically added = to each message by the mailing script =3D-
To recover the email address = of the author of the message, please change
the strange characters on th= e top line to the ]-[ sign. You can also
look up the X-Original-From: line= in the mail header.

E-mail to subscribers: CHEMISTRY]-[ccl.net or use= :
   http://www.ccl.net/cgi-bin/ccl/send_ccl_message

=
   = ht= tp://www.ccl.net/cgi-bin/ccl/send_ccl_message

Subscribe/Unsubscr= ibe:
   http://www.ccl.net/chemistry/sub_unsub.shtml

Be= fore posting, check wait time at: http://www= .ccl.net

Job: http://www.ccl= .net/jobs
Conferences: http://server.ccl.net/chemistry/announcemen= ts/conferences/

Search Messages: http://www.ccl.net/chemistry/searchccl/inde= x.shtml
   htt= p://www.ccl.net/spammers.txt

RTFI: http://www.ccl.net/chemistry/aboutccl/in= structions/

=3D=3D=3D=3D=3D-----=3D=3D=3D=3D=3D-----=3D=3D=3D= =3D=3D
Notice: The information contained in this e-mail
message and/or attachments to it may contain
confidential or privileged information. If you are
not the intended recipient, any dissemination, use,
review, distribution, printing or copying of the
information contained in this e-mail message
and/or attachments to it are strictly prohibited. If
you have received this communication in error,
please notify us by reply e-mail or telephone and
immediately and permanently delete the message
and any attachments. Thank you

From owner-chemistry@ccl.net Tue Sep 11 11:48:01 2012 From: "Billy McCann bwm0005###tigermail.auburn.edu" To: CCL Subject: CCL: Chemistry Message-Id: <-47569-120911100515-813-TnZ4JD7oCCQaichyG6JrOA]^[server.ccl.net> X-Original-From: Billy McCann Content-Language: en-US Content-Type: multipart/alternative; boundary="_000_9190392422E486449F1E15C0A122B1F13BA9B879SN2PRD0202MB115_" Date: Tue, 11 Sep 2012 14:04:54 +0000 MIME-Version: 1.0 Sent to CCL by: Billy McCann [bwm0005*tigermail.auburn.edu] --_000_9190392422E486449F1E15C0A122B1F13BA9B879SN2PRD0202MB115_ Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable I would second the recommendation of Levine's "Quantum Chemistry." Ostlund= and Szabo's "Modern Quantum Chemistry" would probably be readily accessibl= e to a physicist as well. Levine http://amzn.com/B004TXZX1U Szabo http://amzn.com/0486691861 ****************************** Billy Wayne McCann Ph.D. Candidate Orlando Acevedo Research Auburn University, Alabama, USA Office # =3D 1-334-844-6948 bwayne on irc.freenode.net ****************************** > From: owner-chemistry+bwm0005=3D=3Dauburn.edu ~~ ccl.net [mailto:owner-chemist= ry+bwm0005=3D=3Dauburn.edu ~~ ccl.net] On Behalf Of Marc marc-andre.belanger~~= umontreal.ca Sent: Monday, September 10, 2012 8:21 PM To: Billy McCann Subject: CCL: Chemistry Hi, Maybe you could begin with the classics of Pauling. Dover books sells them = for cheap on Amazon. http://www.amazon.com/Introduction-Quantum-Mechanics-Applications-Chemistry= /dp/0486648710 http://www.amazon.com/General-Chemistry-Dover-Books/dp/0486656225 Marc-Andr=E9 B=E9langer. Universit=E9 de Montr=E9al On 2012-09-10, at 8:27 PM, quantum chem qchem66 ~ gmail.com wrote: Sent to CCL by: "quantum chem" [qchem66+*+gmail.com] Dear Members, I shall appreciate if anyone of you could suggest me some good chemistry literature for a physicist who wants to do some work in quantum chemistry.How to get the conceptual knowledge of interpreting Molecular Orbitals, Bonding and electronic structure of an atom. Thanks qc -=3D This is automatically added to each message by the mailing script =3D-the strange characters on the top line to the !A! sign. You can alsoE-mail to subscribers: CHEMISTRY!A!ccl.net or u= se:E-mail to administrators: CHEMISTRY-REQUEST!A!ccl.net or use from CCL with 5.7.1 error, check:--_000_9190392422E486449F1E15C0A122B1F13BA9B879SN2PRD0202MB115_ Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable

I would second the recommendation of Levine’s = “Quantum Chemistry.” Ostlund and Szabo’s “Mod= ern Quantum Chemistry” would probably be readily accessible to a phys= icist as well.

Levine

http://amzn.c= om/B004TXZX1U

Szabo

http://amzn.com/0486691861<= o:p>

***************************= ***

Billy Wayne McCann

Ph.D. Candidate<= /span>

Orlando Acevedo Research

Auburn University, Alabama,= USA

Office # =3D 1-334-844-6948=

bwayne on irc.freenode.net<= o:p>

***************************= ***

From: owner-ch= emistry+bwm0005=3D=3Dauburn.edu ~~ ccl.net [mailto:owner-chemistry+bwm= 0005=3D=3Dauburn.edu ~~ ccl.net] On Behalf Of Marc marc-andre.belanger~~umontreal.ca
Sent: Monday, September 10, 2012 8:21 PM
To: Billy McCann
Subject: CCL: Chemistry

Hi,

Maybe you could begin with the classics of Pauling. = Dover books sells them for cheap on Amazon.

http://www.amazon.com/Int= roduction-Quantum-Mechanics-Applications-Chemistry/dp/0486648710

http://www.amazon.com/General-Chemistry-Dover-Boo= ks/dp/0486656225

Marc-Andr=E9 B=E9langer.

Universit=E9 de Montr=E9al

On 2012-09-10, at 8:27 PM, quantum chem qchem66 ~ gmail.com wrote:

Sent to CCL by: "quantum chem" [qchem66+*+gmail.com= ]
Dear Members,
            &nb= sp;I shall appreciate if anyone of you could suggest me some good
chemistry literature for a physicist who wants to do some work in quantum <= br> chemistry.How to get the conceptual knowledge of interpreting Molecular Orbitals, Bonding and electronic structure of an atom.
Thanks
qc

-=3D This is automatically added to each message by the mailing script =3D-= the strange characters on the top line to the !A! sign. You can also
E-mail to subscribers: CHEMISTRY!A!c= cl.net or use:
     http://www.ccl.net/cgi-bin/ccl/send_ccl_message

E-mail to administrators: CH= EMISTRY-REQUEST!A!ccl.net or use
     http://www.ccl.net/cgi-bin/ccl/send_ccl_message
<br
     http://www.ccl.net/chemistry/sub_unsub.shtml

Before posting, check wait time at: http://w= ww.ccl.net

Job: http://www.ccl.net/jobs
Conferences: 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:
     h= ttp://www.ccl.net/spammers.txt

RTFI: http:= //www.ccl.net/chemistry/aboutccl/instructions/

--_000_9190392422E486449F1E15C0A122B1F13BA9B879SN2PRD0202MB115_-- From owner-chemistry@ccl.net Tue Sep 11 12:23:00 2012 From: "Andrew Voronkov drugdesign.[].yandex.ru" To: CCL Subject: CCL: question about software for synthetic accessibility evaluation and design of synthetic routes Message-Id: <-47570-120911030315-24167-GIjxcwZcuzXcnh929bvV5g[]server.ccl.net> X-Original-From: Andrew Voronkov Content-Transfer-Encoding: 7bit Content-Type: text/plain Date: Tue, 11 Sep 2012 11:03:07 +0400 MIME-Version: 1.0 Sent to CCL by: Andrew Voronkov [drugdesign**yandex.ru] Dear CCL users, can you please, recommend some software, which is able to evaluate synthetic accessibility of specified newly designed molecules and which is able to suggest synthesis routes for those, which are synthesizable? Best regards, Andrew From owner-chemistry@ccl.net Tue Sep 11 13:41:00 2012 From: "AMBRISH KUMAR SRIVASTAVA ambrishphysics]^[gmail.com" To: CCL Subject: CCL: regarding negative fukui function Message-Id: <-47571-120911133933-9916-DtAmMLLO0lDDc3/R3Evatg(a)server.ccl.net> X-Original-From: "AMBRISH KUMAR SRIVASTAVA" Date: Tue, 11 Sep 2012 13:39:32 -0400 Sent to CCL by: "AMBRISH KUMAR SRIVASTAVA" [ambrishphysics_._gmail.com] Respected all, During calculation on fukui fn using mullikan atomic charges, i got a number of negative values for e.g. f0 values are given below: -0.82305 -0.90080 0.22285 -0.14005 0.32460 -0.12940 0.58775 -0.13240 -0.45095 -0.12075 0.95505 -0.12835 -0.13485 0.36405 -0.03600 -0.24670 -0.15305 -0.05770 how to interpret these values?? how can i extract any useful info with this data set?? any kind of help will be highly appreciated! thanking you in advance.. Ambrish K. Srivastava ambrishphysics.(a).gmail.com From owner-chemistry@ccl.net Tue Sep 11 15:43:00 2012 From: "Francois Zielinski francois.zielinski|,|univ-rouen.fr" To: CCL Subject: CCL: regarding negative fukui function Message-Id: <-47572-120911154046-16426-rVXS/CMhu+mEWmFn4fN7qA,server.ccl.net> X-Original-From: "Francois Zielinski" Content-Transfer-Encoding: 8bit content-type: text/plain; charset="utf-8" date: Tue, 11 Sep 2012 21:40:39 +0200 MIME-Version: 1.0 Sent to CCL by: "Francois Zielinski" [francois.zielinski%%univ-rouen.fr] Dear Ambrish K. Srivastava, Negative values for condensed-to-atoms Fukui functions may occur within the so-called FMR approach[1] (assumed to be used in your calculations). While it is perfectly natural to observe some negative local values[2], provided you do not resort to the FMO/Koopmans approximation (which do not account for density relaxation under Delta(N) perturbation), condensed negative values are on the other hand hardly justifiable (at least for not-too-exotic molecular systems) and are usually considered as artifacts, since numerous factors can impact the accuracy of such calculations. To overcome these issues, and get reliable values, it is advisable to resort on RMF approach and Bader(or Hirshfeld) charges for instance. Following litterature might be useful to you (not exhaustive). [1] Bultinck, P., Fias, S., Van Alsenoy, C., Ayers, P.W., Carbó-Dorca, R., 2007. Critical thoughts on computing atom condensed Fukui functions. J. Chem. Phys. 127, 034102. [2 ] Flores-Moreno, R., 2010. Symmetry Conservation in Fukui Functions. J. Chem. Theory Comput. 6, 48–54. Zielinski, F., Tognetti, V., Joubert, L., 2012. Condensed descriptors for reactivity: a methodological study. Chemical Physics Letters. Cioslowski, J., Martinov, M., Mixon, S.T., 1993. Atomic Fukui indexes from the topological theory of atoms in molecules applied to Hartree-Fock and correlated electron densities. J. Phys. Chem. 97, 10948–10951. De Proft, F., Van Alsenoy, C., Peeters, A., Langenaeker, W., Geerlings, P., 2002. Atomic charges, dipole moments, and Fukui functions using the Hirshfeld partitioning of the electron density. J. Comput. Chem. 23, 1198. Fuentealba, P., Pérez, P., Contreras, R., 2000. On the condensed Fukui function. J. Chem. Phys. 113, 2544. Oláh, J., Van Alsenoy, C., Sannigrahi, A.B., 2002. Condensed Fukui Functions Derived from Stockholder Charges: Assessment of Their Performance as Local Reactivity Descriptors. J. Phys. Chem. A 106, 3885–3890. Otero, N., Mandado, M., Mosquera, R.A., 2007. Revisiting the calculation of condensed Fukui functions using the quantum theory of atoms in molecules. J. Chem. Phys. 126, 234108. Pérez, P., Contreras, R., Fuentealba, 2000. On the condensed Fukui function. The Journal of Chemical Physics 113, 2544. Tiznado, W., Chamorro, E., Contreras, R., Fuentealba, P., 2005. Comparison among four different ways to condense the Fukui function. J. Phys. Chem. A 109, 3220. Cheers, François Zielinski > > Sent to CCL by: "AMBRISH KUMAR SRIVASTAVA" [ambrishphysics_._gmail.com] > Respected all, > During calculation on fukui fn using mullikan atomic charges, i got a number of negative values for e.g. f0 values are given below: > -0.82305 > -0.90080 > 0.22285 > -0.14005 > 0.32460 > -0.12940 > 0.58775 > -0.13240 > -0.45095 > -0.12075 > 0.95505 > -0.12835 > -0.13485 > 0.36405 > -0.03600 > -0.24670 > -0.15305 > -0.05770 > how to interpret these values?? how can i extract any useful info with this data set?? > any kind of help will be highly appreciated! > thanking you in advance.. > Ambrish K. Srivastava > ambrishphysics]~[gmail.com > From owner-chemistry@ccl.net Tue Sep 11 16:29:00 2012 From: "Wolf Ihlenfeldt wdi|*|xemistry.com" To: CCL Subject: CCL: question about software for synthetic accessibility evaluation and design of synthetic routes Message-Id: <-47573-120911143332-3494-IFI7Cv0aX7JqBDSKRg7wKw[A]server.ccl.net> X-Original-From: Wolf Ihlenfeldt Content-Type: multipart/alternative; boundary=f46d043bdfcc6693c204c9714f08 Date: Tue, 11 Sep 2012 20:33:27 +0200 MIME-Version: 1.0 Sent to CCL by: Wolf Ihlenfeldt [wdi-x-xemistry.com] --f46d043bdfcc6693c204c9714f08 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable THERESA, by Molecular Networks (www.mol-net.de) On Tue, Sep 11, 2012 at 9:03 AM, Andrew Voronkov drugdesign.%a%.yandex.ru < owner-chemistry%a%ccl.net> wrote: > > Sent to CCL by: Andrew Voronkov [drugdesign**yandex.ru] > Dear CCL users, > can you please, recommend some software, which is able to evaluate > synthetic accessibility of specified newly designed molecules and which = is > able to suggest synthesis routes for those, which are synthesizable? > > > Best regards, > Andrew > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > --=20 Wolf-D. Ihlenfeldt - Xemistry GmbH - wdi%a%xemistry.com Phone: +49 6174 201455 - Fax +49 6174 209665 --- xemistry gmbh =E2=80=93 Gesch=C3=A4ftsf=C3=BChrer/Managing Director: Dr. W.= D. Ihlenfeldt Address: Hainholzweg 11, D-61462 K=C3=B6nigstein, Germany HR K=C3=B6nigstein B7522 : Ust/VAT ID DE215316329 : DUNS 34-400-1719 --f46d043bdfcc6693c204c9714f08 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
THERESA, by Molecular Networks (www.m= ol-net.de)

On Tue, Sep 11, 2012 a= t 9:03 AM, Andrew Voronkov drugdesign.%a%.yandex= .ru <owner-chemistry%a%ccl.net> wrote:

Sent to CCL by: Andrew Voronkov [drugdesign**yandex.ru]
Dear CCL users,
can you please, recommend some software, which is able to evaluate syntheti= c accessibility of =C2=A0specified newly designed molecules and which is ab= le to suggest synthesis routes for those, which are synthesizable?

Best regards,
Andrew

-=3D This is automatically added to each message by the mailing script =3D-=
E-mail to subscribers: CHEMISTRY%a%ccl.n= et or use:
=C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/cgi-bin/ccl/send_ccl_message=

E-mail to administrators: CHEM= ISTRY-REQUEST%a%ccl.net or use
=C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/cgi-bin/ccl/send_ccl_message=

Subscribe/Unsubscribe:
=C2=A0 =C2=A0 =C2=A0 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
Conferences: http://server.ccl.net/chemistry/announcements/co= nferences/

Search Messages: http://www.ccl.net/chemistry/searchccl/index.shtml
=C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/spammers.txt

RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/

--
Wolf-D. Ihlenfeldt -=C2= =A0 Xemistry GmbH - w= di%a%xemistry.com
Phone: +49 6174 201455 - Fax +49 6174 209665
---<= br>xemistry gmbh =E2=80=93 Gesch=C3=A4ftsf=C3=BChrer/Managing Director: Dr.= W. D. Ihlenfeldt
Address: Hainholzweg 11, D-61462 K=C3=B6nigstein, Germany
HR K=C3=B6nigs= tein B7522 : Ust/VAT ID DE215316329 : DUNS 34-400-1719

--f46d043bdfcc6693c204c9714f08-- From owner-chemistry@ccl.net Tue Sep 11 23:12:01 2012 From: "Mehboob Alam mehboob.cu__gmail.com" To: CCL Subject: CCL: Theoretical calculation of Quantum yield Message-Id: <-47574-120911230717-32205-m0zlEuFpBkvDHi426m//yA%a%server.ccl.net> X-Original-From: Mehboob Alam Content-Type: multipart/alternative; boundary=f46d040169cb81c8a004c9787c7d Date: Wed, 12 Sep 2012 08:37:08 +0530 MIME-Version: 1.0 Sent to CCL by: Mehboob Alam [mehboob.cu a gmail.com] --f46d040169cb81c8a004c9787c7d Content-Type: text/plain; charset=ISO-8859-1 Respected CCL users, I want to calculate the quantum yield of absorption/emission process using quantum mechanical methods, (preferably by writing my own code or using some software). Is it possible to do so? If yes, then kindly suggest me some references (articles, books etc.) which explain(s) elaborately about the technique to do this. Waiting for your kind reply With best regards, Mehboob PhD Student --f46d040169cb81c8a004c9787c7d Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Respected CCL users,

I want to calculate the quantum yie= ld of absorption/emission process using quantum mechanical methods, (prefer= ably=A0by writing my own code or using some software).

Is it poss= ible to do so? If yes, then kindly suggest me some references (articles, bo= oks etc.) which explain(s) elaborately about the technique to do this.

Waiting for your kind reply

Wi= th best regards,

Mehboob

PhD Student=A0

--f46d040169cb81c8a004c9787c7d--