From owner-chemistry@ccl.net Tue Dec 1 08:45:01 2015 From: "Jan Jensen compchemhighlights~~gmail.com" To: CCL Subject: CCL: Computational Chemistry Highlights: November issue Message-Id: <-51909-151201015528-28313-yCtv2GRFdSwm5XUeXA4y+A,server.ccl.net> X-Original-From: Jan Jensen Content-Type: multipart/alternative; boundary=001a113d35303fbb310525d0a48c Date: Tue, 1 Dec 2015 07:55:22 +0100 MIME-Version: 1.0 Sent to CCL by: Jan Jensen [compchemhighlights(~)gmail.com] --001a113d35303fbb310525d0a48c Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable The November 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 CCH editors Steven Bachrach, Christoph Jacob and Jan Jensen: Enhancing NMR Prediction for Organic Compounds Using Molecular Dynamics Tetrabenzo[a,f,j,o]perylene: A Polycyclic Aromatic Hydrocarbon With An Open-Shell Singlet Biradical Ground State Molecular Dynamics of the Diels=E2=80=93Alder Reactions of Tetrazines with = Alkenes and N2 Extrusions from Adducts Dual-Cavity Basket Promotes Encapsulation in Water in an Allosteric Fashion Switching between Aromatic and Antiaromatic 1,3-Phenylene-Strapped [26]- and [28]Hexaphyrins upon Passage to the Singlet Excited State A Local Variant of the Conductor-Like Screening Model for Fragment-Based Electronic-Structure Methods Interested in more? There are many ways to subscribe to CCH updates . Also, for your daily computational chemistry fix subscribe to Computational Chemistry Daily --001a113d35303fbb310525d0a48c Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable

The November issue of=C2=A0Computational Chemi= stry Highlights=C2=A0is out.


CCH is an=C2=A0= overlay journal=C2=A0that identifies the most important papers in compu= tational 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.=C2=A0You can read more ab= out it here.


Table of cont= ent for this issue features contributions from CCH editors Steven Bachrach,= Christoph Jacob and Jan Jensen:


Enhancing NMR Prediction for Organic Compounds Usin= g Molecular Dynamics


Tetrabenzo[a,f,j,o]perylene: A Polycyclic Aromatic Hydrocarbon= With An Open-Shell Singlet Biradical Ground State

=

Molecular Dynamics of the Diels= =E2=80=93Alder Reactions of Tetrazines with Alkenes and N2 Extrusions from = Adducts


Dual-C= avity Basket Promotes Encapsulation in Water in an Allosteric Fashion


Switching betwee= n Aromatic and Antiaromatic 1,3-Phenylene-Strapped [26]- and [28]Hexaphyrin= s upon Passage to the Singlet Excited State


A Local Variant of the Conductor-Like S= creening Model for Fragment-Based Electronic-Structure Methods


Interested in more= ?=C2=A0There are many ways to subscribe to CCH updates.


Al= so, for your daily computational chemistry fix subscribe to=C2=A0Computational Chemistry Daily<= /p>

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