From owner-chemistry@ccl.net Sat May 4 06:34:00 2024 From: "David Shobe shobedavid,+,gmail.com" To: CCL Subject: CCL: chemical literature searching for poor, unaffiliated Message-Id: <-55147-240504063306-27979-luM187MdJinC4imBWAUZWA%a%server.ccl.net> X-Original-From: David Shobe Content-Type: multipart/alternative; boundary="00000000000013edf606179e5c60" Date: Sat, 4 May 2024 05:32:46 -0500 MIME-Version: 1.0 Sent to CCL by: David Shobe [shobedavid(~)gmail.com] --00000000000013edf606179e5c60 Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable I want to thank all those that have suggested free search sites for chemical literature. I also want to thank Robert Molt for the article he mentioned. It looks informative. --David Shobe On Sun, Apr 28, 2024 at 8:14=E2=80=AFPM David Shobe = wrote: > Apparently I was wrong: Google Scholar does have Boolean searching, but > Google doesn't want you to know about it! In fact, searching with Chrome > led to a crash. (Coincidence? Who knows?) But I found information on a > different browser. > > For the record, use & for and and | for or. > > I'd still like to know about alternatives though. > > --David Shobe > > On Sun, Apr 28, 2024, 5:05 PM David Shobe shobedavid/agmail.com < > owner-chemistry:ccl.net> wrote: > >> As I mentioned on a different thread, I have, as far as I know, only >> Google Scholar for literature searching. I do not have an affiliation wi= th >> an organization (such as a university) that would have an institutional >> subscription to something like STN or Reaxys. I don't have a lot of mo= ney >> either. Do I have any other options besides Google Scholar? >> >> --David Shobe >> >> --00000000000013edf606179e5c60 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
I want to thank all those that have suggested free search = sites for chemical literature.

I also want to thank Robe= rt Molt for the article he mentioned. It looks informative.

<= /div>
--David Shobe


On Sun, Apr 28, 2024 at 8:14=E2= =80=AFPM David Shobe <shobedavid= :gmail.com> wrote:
Apparently I was wrong: Google Scholar does ha= ve Boolean searching, but Google doesn't want you to know about it! In = fact, searching with Chrome led to a crash. (Coincidence? Who knows?) But I= found information on a different browser.

For the record, use & for and and | for or.

I'd still like to know about alte= rnatives though.

--David= Shobe=C2=A0

On Sun, Apr 28, 2024, 5:05 PM David Shobe shobedavid/agmail.com <owner-chemistry:ccl.net> wrote:
As I mentioned on a different thread, I have, as far=C2=A0as = I know, only Google Scholar for literature searching. I do not have an affi= liation with an organization (such as a university) that would have an inst= itutional subscription to something like STN or Reaxys.=C2=A0 =C2=A0I don't have a lot of money either.=C2=A0 Do I have any other opt= ions besides Google Scholar?=C2=A0

--David Shobe

--00000000000013edf606179e5c60-- From owner-chemistry@ccl.net Sat May 4 07:08:01 2024 From: "David Shobe shobedavid .. gmail.com" To: CCL Subject: CCL: suggestions for density functionals for polycyclic heteroaromatic compounds Message-Id: <-55148-240504064621-1983-h6vtBoY3wgJ4ayKAWX7JPw(_)server.ccl.net> X-Original-From: David Shobe Content-Type: multipart/alternative; boundary="000000000000709d0906179e8b37" Date: Sat, 4 May 2024 05:46:01 -0500 MIME-Version: 1.0 Sent to CCL by: David Shobe [shobedavid]|[gmail.com] --000000000000709d0906179e8b37 Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable I might add that although I obviously couldn't read all the articles Google Scholar gave me, the sampling of DFT studies on polycyclic heteroaromatic compounds I did look at suggests that the most popular by far is still B3LYP. (Choosing a density functional by taking one that was used for a similar study has been recommended on CCL, but fortunately not on this particular thread.) I only want to follow the crowd if the crowd is correct= ! I used to be much better at literature searching. *Sigh* --David Shobe On Sun, Apr 28, 2024 at 2:32=E2=80=AFPM David Shobe = wrote: > Thanks for the suggestion, Robert. I have only Google Scholar at my > disposal now. The many, many part seems to be my problem :-) as I have pu= t > in all the relevant keywords and still find nothing relevant on the first > page. I think what I need is Boolean search capability, but Google Schola= r > doesn't seem to have it. > > --David Shobe > > On Sun, Apr 28, 2024, 2:08 PM Robert Molt r.molt.chemical.physics]^[ > gmail.com wrote: > >> >> Sent to CCL by: Robert Molt [r.molt.chemical.physics ~ gmail.com] >> Have you tried reading any of the many, many review articles published >> by many excellent scientists? >> >> On 4/28/24 1:10 AM, David Shobe shobedavid|*|gmail.com wrote: >> > I realize that "best" density functionals is a controversial topic, >> > but I could use some help. >> > >> > I want to do a DFT study of a variety of polycyclic heteroaromatic >> > compounds with heteroatoms including B, N, O, P, and S. Mostly I am >> > interested in relative energies of isomers, bond lengths, and electron >> > distribution within the molecule. The last of these might be >> > summarized by di- and quadrupole moments and/or by atomic charges >> > (another controversial topic!). I will also want to calculate >> > monocyclic species and carbocyclic species for comparison. >> > >> > There are now a bewildering number of density functionals, and I >> > haven't really kept up. Have there been any good studies or >> > comparisons of density functionals for heteroaromatic compounds? >> > >> > --David Shobe >> > >> -- >> Dr. Robert Molt Jr. >> r.molt.chemical.physics * gmail.com >> >> >> >> -=3D This is automatically added to each message by the mailing script = =3D->> >> >> --000000000000709d0906179e8b37 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
I might add that although I obviously couldn't read al= l the articles Google Scholar gave me, the sampling of DFT studies on polyc= yclic heteroaromatic compounds I did look at suggests that the most popular= by far is still B3LYP. (Choosing a density functional by taking one that w= as used for a similar=C2=A0study has been recommended on CCL, but fortunate= ly not on this particular=C2=A0thread.) I only want to follow the crowd if = the crowd is correct!

I used to be much better at litera= ture searching. *Sigh*

--David Shobe

On Sun, Apr 28, 2024 at 2:32=E2=80=AFPM David Shobe <shobedavid,+,gmail.com> wrote:
Thanks fo= r the suggestion, Robert. I have only Google Scholar at my disposal now. Th= e many, many part seems to be my problem :-) as I have put in all the relev= ant keywords and still find nothing relevant on the first page. I think wha= t I need is Boolean search capability, but Google Scholar doesn't seem = to have it.

--David Shobe=C2= =A0

On Sun, Apr 28, 2024, 2:08 PM Robert Molt r.molt.chemical.physics]= ^[gmail.com <owner-chemistry,+,ccl.n= et> wrote:
gmail.com]
Have you tried reading any of the many, many review articles published
by many excellent scientists?

On 4/28/24 1:10 AM, David Shobe shobedavid|*|gmail.com wrote:
> I realize that "best" density functionals is a controversial= topic,
> but I could use some help.
>
> I want to do a DFT study of a variety of polycyclic heteroaromatic > compounds with heteroatoms including B, N, O, P, and S. Mostly I am > interested in relative energies of isomers, bond lengths, and electron=
> distribution within the molecule. The last of these might be
> summarized by di- and quadrupole moments and/or by atomic charges
> (another controversial topic!). I will also want to calculate
> monocyclic species and carbocyclic species for comparison.
>
> There are now a bewildering number of density functionals, and I
> haven't really kept up. Have there been any good studies=C2=A0or <= br> > comparisons of density functionals for heteroaromatic compounds?
>
> --David Shobe
>
--
Dr. Robert Molt Jr.
r.molt.chemical.physics * gmail.com



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