From owner-chemistry@ccl.net Mon Jan 1 11:16:00 2018 From: "Jan Jensen compchemhighlights ~ gmail.com" To: CCL Subject: CCL: Computational Chemistry Highlight: December issue Message-Id: <-53124-180101070223-1225-EFcMnbdllmmg9CbWVzhLCA(a)server.ccl.net> X-Original-From: Jan Jensen Content-Type: multipart/alternative; boundary="001a113d1860f278780561b5c071" Date: Mon, 1 Jan 2018 13:02:17 +0100 MIME-Version: 1.0 Sent to CCL by: Jan Jensen [compchemhighlights[A]gmail.com] --001a113d1860f278780561b5c071 Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable The December issue of Computational Chemistry Highlights is out. CCH is an overlay journal th= at identifies the most important papers in computational and theoretical chemistry published in the last 1-2 years. CCH is not affiliated with any publisher: it is a free resource run by scientists for scientists. You can read more about it here . Table of content for this issue features contributions from Steven Bachrach and Jan Jensen: Efficient prediction of reaction paths through molecular graph and reaction network analysis A Zwitterionic, 10 =CF=80 Aromatic Hemisphere Heavy-Atom Tunneling Calculations in Thirteen Organic Reactions: Tunneling Contributions are Substantial, and Bell=E2=80=99s Formula Closely Approxima= tes Multidimensional Tunneling at =E2=89=A5250 K Interested in contributing? Read more here Interested in more? There are many ways to subscribe to CCH updates . Also, for your daily computational chemistry fix subscribe to Computational Chemistry Daily --001a113d1860f278780561b5c071 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable

The December issue of=C2=A0= Compu= tational Chemistry Highlights=C2=A0is out.


CCH is an=C2=A0overlay journal=C2=A0that ide= ntifies the most important papers in computational and theoretical chemistr= y published in the last 1-2 years. CCH is not affiliated with any publisher= : it is a free resource run by scientists for scientists.=C2=A0You can read more about it here.


Table of content f= or this issue features contributions from Steven Bachrach and Jan Jensen:


Efficient prediction of reaction paths through molecula= r graph and reaction network analysis



--001a113d1860f278780561b5c071-- From owner-chemistry@ccl.net Mon Jan 1 15:49:01 2018 From: "Joe Leonard jleonard42-#-gmail.com" To: CCL Subject: CCL: Reference for structural details not amenable to forcefield analysis? Message-Id: <-53125-180101143244-28935-QhBQuFxpG79HkjgNXNlRXw[a]server.ccl.net> X-Original-From: Joe Leonard Content-Type: multipart/alternative; boundary="Apple-Mail=_F9D70683-C86F-48A1-80BC-A51941C8D5E2" Date: Mon, 1 Jan 2018 14:32:36 -0500 Mime-Version: 1.0 (Mac OS X Mail 10.3 \(3273\)) Sent to CCL by: Joe Leonard [jleonard42#%#gmail.com] --Apple-Mail=_F9D70683-C86F-48A1-80BC-A51941C8D5E2 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=utf-8 Folks, does anybody have a (recent) reference to a study discussing = forcefield difficulties reproducing things like 1-5 interactions - = things that are well-modeled by QM but not by forcefields=E2=80=A6 Thanks in advance! And happy new year! Joe Leonard jleonard42]=[gmail.com =E2=80=94 What's the difference between hardware and software? If you use = hardware long enough, it breaks. If you use software long enough, it = works. --Apple-Mail=_F9D70683-C86F-48A1-80BC-A51941C8D5E2 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=utf-8 Folks, does anybody have a (recent) reference to a study = discussing forcefield difficulties reproducing things like 1-5 = interactions - things that are well-modeled by QM but not by = forcefields=E2=80=A6

Thanks in advance!  And happy new year!

Joe Leonard
jleonard42]=[gmail.com
=E2=80=94
<= div style=3D"text-align: start; text-indent: 0px; word-wrap: break-word; = -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" = class=3D"">What's the difference between hardware and software? =  If you use hardware long enough, it breaks.  If = you use software long enough, it works.


<= /div>

= --Apple-Mail=_F9D70683-C86F-48A1-80BC-A51941C8D5E2--