From owner-chemistry@ccl.net Tue Aug 1 09:35:01 2017 From: "Jan Jensen compchemhighlights^gmail.com" To: CCL Subject: CCL: Computational Chemistry Highlight: July issue Message-Id: <-52915-170801050249-7339-caNEr/Scf9ADxwhjyM7LmA]|[server.ccl.net> X-Original-From: Jan Jensen Content-Type: multipart/alternative; boundary="f403043ecc681066ad0555ad69d1" Date: Tue, 1 Aug 2017 11:02:43 +0200 MIME-Version: 1.0 Sent to CCL by: Jan Jensen [compchemhighlights{=}gmail.com] --f403043ecc681066ad0555ad69d1 Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable The July 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, Jesper Madsen, Dries Van Rompaey, and Jan Jensen: A Robust and Accurate Tight-Binding Quantum Chemical Method for Structures, Vibrational Frequencies, and Noncovalent Interactions of Large Molecular Systems Parametrized for All spd-Block Elements (Z =3D 1=E2=88=9286) A few review articles Intrinsic map dynamics exploration for uncharted effective free-energy landscapes The Structure of the Elusive Simplest Dipeptide Gly-Gly Development of a 13C NMR Chemical Shift Prediction Procedure Using B3LYP/cc-pVDZ and Empirically Derived Systematic Error Correction Terms: A Computational Small Molecule Structure Elucidation Method Does Proton Conduction in the Voltage-Gated H+ Channel hHv1 Involve Grotthuss-Like Hopping via Acidic Residues? 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 This work is licensed under a Creative Commons Attribution 4.0 --f403043ecc681066ad0555ad69d1 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable

The July issue of=C2=A0Computati= onal Chemistry Highlights=C2=A0is out.

CCH is an=C2=A0overlay journal=C2=A0that identif= ies the most important papers in computational and theoretical chemistry pu= blished 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 for t= his issue features contributions from Steven Bachrach, Jesper Madsen, Dries= Van Rompaey, and Jan Jensen:


A Robust and Accurate Tight= -Binding Quantum Chemical Method for Structures, Vibrational Frequencies, a= nd Noncovalent Interactions of Large Molecular Systems Parametrized for All= spd-Block Elements (Z =3D 1=E2=88=9286)



<= /p>




Does Proton Conduction in the Volta= ge-Gated H+ Channel hHv1 Involve Grotthuss-Like Hopping via Acidic Residues= ?


Interested= in contributing? =C2=A0Read more here


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

Also, for your daily computational chemistry = fix subscribe to=C2=A0Co= mputational Chemistry Daily


This work is licensed under a=C2=A0Creative Commons Attribution 4.0

<= /div>
--f403043ecc681066ad0555ad69d1--