tag:blogger.com,1999:blog-67014173604279592442024-03-17T09:01:13.071+01:00Molecular Modeling BasicsThe "how to" of molecular modeling in education and researchJan Jensenhttp://www.blogger.com/profile/08595894308946022740noreply@blogger.comBlogger283125tag:blogger.com,1999:blog-6701417360427959244.post-18166311676513621552018-10-03T12:41:00.001+02:002018-10-03T12:41:48.738+02:00Computational Chemistry Highlight: September issue<div dir="ltr" style="text-align: left;" trbidi="on">
The September issue of <a href="http://www.compchemhighlights.org/2018_09_01_archive.html" target="_blank">Computational Chemistry Highlights</a> is out.<br />
<br />
CCH is an <a href="http://en.wikipedia.org/wiki/Overlay_journal">overlay journal</a> that 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. <a href="http://proteinsandwavefunctions.blogspot.com/2012/02/computational-chemistry-highlights-new.html">You can read more about it here</a>.<br />
<br />
Table of content for this issue features contributions from Steven Bachrach and Jan Jensen:<br />
<br /><a href="http://www.compchemhighlights.org/2018/09/deepsmiles-adaptation-of-smiles-for-use.html">DeepSMILES: An adaptation of SMILES for use in machine-learning of chemical structures</a><div>
<br /><a href="http://www.compchemhighlights.org/2018/09/curved-aromatic-molecules-4-new-examples.html">Curved Aromatic molecules – 4 new examples</a></div>
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<a href="http://www.compchemhighlights.org/2018/09/rearrangement-of-hydroxylated-pinene.html">Rearrangement of Hydroxylated Pinene Derivatives to Fenchone-Type Frameworks: Computational Evidence for Dynamically-Controlled Selectivity</a><div>
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Jan Jensenhttp://www.blogger.com/profile/08595894308946022740noreply@blogger.com0tag:blogger.com,1999:blog-6701417360427959244.post-58549925182446906402018-09-03T09:54:00.000+02:002018-09-03T09:54:19.277+02:00Computational Chemistry Highlight: August issue<div dir="ltr" style="text-align: left;" trbidi="on">
The August issue of <a href="http://www.compchemhighlights.org/2018_08_01_archive.html" target="_blank">Computational Chemistry Highlights</a> is out.<br />
<br />
CCH is an <a href="http://en.wikipedia.org/wiki/Overlay_journal">overlay journal</a> that 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. <a href="http://proteinsandwavefunctions.blogspot.com/2012/02/computational-chemistry-highlights-new.html">You can read more about it here</a>.<br />
<br />
Table of content for this issue features contributions from Steven Bachrach and Jan Jensen:<br />
<br /><a href="http://www.compchemhighlights.org/2018/08/a-density-functional-tight-binding.html">A Density Functional Tight Binding Layer for Deep Learning of Chemical Hamiltonians</a><br /><br /><div>
<a href="http://www.compchemhighlights.org/2018/08/nano-saturn-experimental-evidence-of.html">Nano-Saturn: Experimental Evidence of Complex Formation of an Anthracene Cyclic Ring with C60</a><br /><br /><div>
<a href="http://www.compchemhighlights.org/2018/08/readily-accessible-ambiphilic.html">Readily Accessible Ambiphilic Cyclopentadienes for Bioorthogonal Labeling</a><br /><br /><div>
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Jan Jensenhttp://www.blogger.com/profile/08595894308946022740noreply@blogger.com0tag:blogger.com,1999:blog-6701417360427959244.post-64049709139150542082018-08-01T15:15:00.000+02:002018-08-01T15:15:06.024+02:00Computational Chemistry Highlight: July issue<div dir="ltr" style="text-align: left;" trbidi="on">
The July issue of <a href="http://www.compchemhighlights.org/2018_07_01_archive.html" target="_blank">Computational Chemistry Highlights</a> is out.<br />
<br />
CCH is an <a href="http://en.wikipedia.org/wiki/Overlay_journal">overlay journal</a> that 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. <a href="http://proteinsandwavefunctions.blogspot.com/2012/02/computational-chemistry-highlights-new.html">You can read more about it here</a>.<br />
<br />
Table of content for this issue features contributions from Steven Bachrach and Jan Jensen:<br />
<br />
<span style="color: #0000ee;"><u>Error-Controlled Exploration of Chemical Reaction Networks with Gaussian Processes</u></span><br />
<span style="color: #0000ee;"><u><br /></u></span>
<span style="color: #0000ee;"><u>Spectroscopic Evidence for Aminomethylene (H−C̈−NH2)—The Simplest Amino Carbene</u></span><br />
<span style="color: #0000ee;"><u><br /></u></span>
<span style="color: #0000ee;"><u>Longest C–C Single Bond among Neutral Hydrocarbons with a Bond Length beyond 1.8 Å</u></span><br />
<span style="color: #0000ee;"><u><br /></u></span>
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Jan Jensenhttp://www.blogger.com/profile/08595894308946022740noreply@blogger.com0tag:blogger.com,1999:blog-6701417360427959244.post-29570130551693080162018-07-04T12:18:00.000+02:002018-07-04T12:18:03.288+02:00Computational Chemistry Highlight: June issue<div dir="ltr" style="text-align: left;" trbidi="on">
The June issue of <a href="http://www.compchemhighlights.org/2018_06_01_archive.html" target="_blank">Computational Chemistry Highlights</a> is out.<br />
<br />
CCH is an <a href="http://en.wikipedia.org/wiki/Overlay_journal">overlay journal</a> that 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. <a href="http://proteinsandwavefunctions.blogspot.com/2012/02/computational-chemistry-highlights-new.html">You can read more about it here</a>.<br />
<br />
Table of content for this issue features contributions from Steven Bachrach and Jan Jensen:<br />
<br />
<a href="http://www.compchemhighlights.org/2018/06/triplet-tuning-novel-non-empirical.html">Triplet-Tuning: A Novel Non-Empirical Construction Scheme of Exchange Functionals</a><br /><br /><div>
<a href="http://www.compchemhighlights.org/2018/06/intramolecular-london-dispersion.html">Intramolecular London Dispersion Interaction Effects on Gas-Phase and Solid-State Structures of Diamondoid Dimers</a><div>
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Jan Jensenhttp://www.blogger.com/profile/08595894308946022740noreply@blogger.com0tag:blogger.com,1999:blog-6701417360427959244.post-13937967201871459302018-06-01T09:43:00.001+02:002018-06-01T09:43:53.897+02:00Computational Chemistry Highlight: May issue<div dir="ltr" style="text-align: left;" trbidi="on">
The May issue of <a href="http://www.compchemhighlights.org/2018_05_01_archive.html" target="_blank">Computational Chemistry Highlights</a> is out.<br />
<br />
CCH is an <a href="http://en.wikipedia.org/wiki/Overlay_journal">overlay journal</a> that 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. <a href="http://proteinsandwavefunctions.blogspot.com/2012/02/computational-chemistry-highlights-new.html">You can read more about it here</a>.<br />
<br />
Table of content for this issue features contributions from Steven Bachrach and Jan Jensen:<br />
<br /><a href="http://www.compchemhighlights.org/2018/05/reliable-and-performant-identification.html">Reliable and Performant Identification of Low-Energy Conformers in the Gas Phase and Water</a><div>
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<a href="http://www.compchemhighlights.org/2018/05/an-exceptionally-close-non-bonded.html">An Exceptionally Close, Non-Bonded Hydrogen–Hydrogen Contact with Strong Through-Space Spin–Spin Coupling</a><br /></div>
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<a href="http://www.compchemhighlights.org/2018/05/md-studies-of-simple-pericyclic.html">MD studies of simple pericyclic reactions</a><div>
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Jan Jensenhttp://www.blogger.com/profile/08595894308946022740noreply@blogger.com0tag:blogger.com,1999:blog-6701417360427959244.post-46881311807244117212018-05-01T09:30:00.000+02:002018-05-01T09:30:34.753+02:00Computational Chemistry Highlight: April issue<div dir="ltr" style="text-align: left;" trbidi="on">
The April issue of <a href="http://www.compchemhighlights.org/2018_04_01_archive.html" target="_blank">Computational Chemistry Highlights</a> is out.<br />
<br />
CCH is an <a href="http://en.wikipedia.org/wiki/Overlay_journal">overlay journal</a> that 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. <a href="http://proteinsandwavefunctions.blogspot.com/2012/02/computational-chemistry-highlights-new.html">You can read more about it here</a>.<br />
<br />
Table of content for this issue features contributions from Steven Bachrach and Jan Jensen:<br />
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<a href="http://www.compchemhighlights.org/2018/04/hunting-for-organic-molecules-with.html">Hunting for organic molecules with artificial intelligence: Molecules optimized for desired excitation energies</a><br />
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<a href="http://www.compchemhighlights.org/2018/04/the-molecular-structure-of-gauche-13.html">The Molecular Structure of gauche-1,3-Butadiene:Experimental Establishment of Non-planarity</a><br />
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<a href="http://www.compchemhighlights.org/2018/04/a-quintuple-6helicene-with-corannulene.html">A Quintuple [6]Helicene with a Corannulene Core as a C5-Symmetric Propeller-Shaped π-System</a><br />
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Jan Jensenhttp://www.blogger.com/profile/08595894308946022740noreply@blogger.com0tag:blogger.com,1999:blog-6701417360427959244.post-32811346473894409412018-04-01T11:37:00.001+02:002018-04-01T11:37:56.802+02:00Computational Chemistry Highlight: March issue<div dir="ltr" style="text-align: left;" trbidi="on">
The March issue of <a href="http://www.compchemhighlights.org/2018_03_01_archive.html" target="_blank">Computational Chemistry Highlights</a> is out.<br />
<br />
CCH is an <a href="http://en.wikipedia.org/wiki/Overlay_journal">overlay journal</a> that 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. <a href="http://proteinsandwavefunctions.blogspot.com/2012/02/computational-chemistry-highlights-new.html">You can read more about it here</a>.<br />
<br />
Table of content for this issue features contributions from Steven Bachrach, Jesper Madsen, and Jan Jensen:<br />
<div>
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<a href="http://www.compchemhighlights.org/2018/03/planning-chemical-syntheses-with-deep.html">Planning chemical syntheses with deep neural networks and symbolic AI</a><br /><br /><div>
<a href="http://www.compchemhighlights.org/2018/03/beyond-optical-rotation-whats-left-is.html">Beyond optical rotation: what’s left is not always right in total synthesis</a><br /></div>
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<a href="http://www.compchemhighlights.org/2018/03/deepcg-deep-neutral-network-molecular.html">DeePCG: A Deep Neural Network Molecular Force Field</a><br /></div>
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<a href="http://www.compchemhighlights.org/2018/03/comprehensive-theoretical-study-of-all.html">Comprehensive theoretical study of all 1812 C60 isomers</a><br />
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Jan Jensenhttp://www.blogger.com/profile/08595894308946022740noreply@blogger.com0tag:blogger.com,1999:blog-6701417360427959244.post-48624217403797394422018-03-01T09:00:00.000+01:002018-03-01T09:01:59.697+01:00Computational Chemistry Highlight: February issue<div dir="ltr" style="text-align: left;" trbidi="on">
The February issue of <a href="http://www.compchemhighlights.org/2018_02_01_archive.html" target="_blank">Computational Chemistry Highlights</a> is out.<br />
<br />
CCH is an <a href="http://en.wikipedia.org/wiki/Overlay_journal">overlay journal</a> that 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. <a href="http://proteinsandwavefunctions.blogspot.com/2012/02/computational-chemistry-highlights-new.html">You can read more about it here</a>.<br />
<br />
Table of content for this issue features contributions from Steven Bachrach and Jan Jensen:<br />
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<a href="http://www.compchemhighlights.org/2018/02/automated-transition-state-theory.html">Automated Transition State Theory Calculations for High-Throughput Kinetics</a><br />
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<a href="http://www.compchemhighlights.org/2018/02/kinetics-of-strain-promoted-oxidation.html">Kinetics of the Strain-Promoted Oxidation-Controlled Cycloalkyne-1,2-quinone Cycloaddition: Experimental and Theoretical Studies</a></div>
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<a href="http://www.compchemhighlights.org/2018/02/fully-automated-quantum-chemistry-based.html">Fully Automated Quantum-Chemistry-Based Computation of Spin–Spin-Coupled Nuclear Magnetic Resonance Spectra</a><br />
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Jan Jensenhttp://www.blogger.com/profile/08595894308946022740noreply@blogger.com0tag:blogger.com,1999:blog-6701417360427959244.post-73069076800979382982018-02-01T10:36:00.000+01:002018-02-01T10:36:55.494+01:00Computational Chemistry Highlight: January issue<div dir="ltr" style="text-align: left;" trbidi="on">
The January issue of <a href="http://www.compchemhighlights.org/2018_01_01_archive.html" target="_blank">Computational Chemistry Highlights</a> is out.<br />
<br />
CCH is an <a href="http://en.wikipedia.org/wiki/Overlay_journal">overlay journal</a> that 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. <a href="http://proteinsandwavefunctions.blogspot.com/2012/02/computational-chemistry-highlights-new.html">You can read more about it here</a>.<br />
<br />
Table of content for this issue features contributions from Steven Bachrach and Jan Jensen:<br />
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<a href="http://www.compchemhighlights.org/2018/01/rational-density-functional-selection.html">Rational Density Functional Selection Using Game Theory</a><br />
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<a href="http://www.compchemhighlights.org/2018/01/isotope-controlled-selectivity-by.html">Isotope-Controlled Selectivity by Quantum Tunneling: Hydrogen Migration versus Ring Expansion in Cyclopropylmethylcarbenes</a><br />
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<a href="http://www.compchemhighlights.org/2018/01/antiaromatic-compounds-stabilized-by.html">Antiaromatic compounds stabilized by benzenoid fusion</a><br />
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Jan Jensenhttp://www.blogger.com/profile/08595894308946022740noreply@blogger.com0tag:blogger.com,1999:blog-6701417360427959244.post-17158601711977581582018-01-01T12:58:00.001+01:002018-01-01T12:59:09.837+01:00Computational Chemistry Highlight: December issue<div dir="ltr" style="text-align: left;" trbidi="on">
The December issue of <a href="http://www.compchemhighlights.org/2017_12_01_archive.html" target="_blank">Computational Chemistry Highlights</a> is out.<br />
<br />
CCH is an <a href="http://en.wikipedia.org/wiki/Overlay_journal">overlay journal</a> that 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. <a href="http://proteinsandwavefunctions.blogspot.com/2012/02/computational-chemistry-highlights-new.html">You can read more about it here</a>.<br />
<br />
Table of content for this issue features contributions from Steven Bachrach and Jan Jensen:<br />
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<a href="http://www.compchemhighlights.org/2017/12/efficient-prediction-of-reaction-paths.html">Efficient prediction of reaction paths through molecular graph and reaction network analysis</a><br />
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<a href="http://www.compchemhighlights.org/2017/12/a-zwitterionic-10-aromatic-hemisphere.html">A Zwitterionic, 10 π Aromatic Hemisphere</a></div>
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<a href="http://www.compchemhighlights.org/2017/12/heavy-atom-tunneling-calculations-in.html">Heavy-Atom Tunneling Calculations in Thirteen Organic Reactions: Tunneling Contributions are Substantial, and Bell’s Formula Closely Approximates Multidimensional Tunneling at ≥250 K</a><br />
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Also, for your daily computational chemistry fix subscribe to <a href="https://paper.li/janhjensen/1416314690">Computational Chemistry Daily</a><br />
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Jan Jensenhttp://www.blogger.com/profile/08595894308946022740noreply@blogger.com0tag:blogger.com,1999:blog-6701417360427959244.post-65160035797847950172017-12-01T09:55:00.000+01:002017-12-01T09:55:40.440+01:00Computational Chemistry Highlight: November issue<div dir="ltr" style="text-align: left;" trbidi="on">
The November issue of <a href="http://www.compchemhighlights.org/2017_11_01_archive.html" target="_blank">Computational Chemistry Highlights</a> is out.<br />
<br />
CCH is an <a href="http://en.wikipedia.org/wiki/Overlay_journal">overlay journal</a> that 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. <a href="http://proteinsandwavefunctions.blogspot.com/2012/02/computational-chemistry-highlights-new.html">You can read more about it here</a>.<br />
<br />
Table of content for this issue features contributions from Steven Bachrach and Jan Jensen:<br />
<br />
<a href="http://www.compchemhighlights.org/2017/11/understanding-and-breaking-scaling.html">Understanding and Breaking Scaling Relations in Single-Site Catalysis: Methane-to-methanol Conversion by Fe(IV)=O</a><br /><br /><div>
<a href="http://www.compchemhighlights.org/2017/11/tunneling-control-of-chemical-reactions.html">Tunneling Control of Chemical Reactions: The Third Reactivity Paradigm</a><br /></div>
<div>
<br /></div>
<div>
<a href="http://www.compchemhighlights.org/2017/11/the-cope-rearrangement-of-15.html">The Cope Rearrangement of 1,5-Dimethylsemibullvalene-2(4)-d1: Experimental Evidence for Heavy-Atom Tunneling</a></div>
<div>
<br /><br />
<div>
Interested in contributing? <a href="http://www.compchemhighlights.org/2017/04/new-cch-contributors-wanted.html">Read more here</a><br />
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This work is licensed under a <a href="http://creativecommons.org/licenses/by/4.0/">Creative Commons Attribution 4.0</a></div>
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Jan Jensenhttp://www.blogger.com/profile/08595894308946022740noreply@blogger.com0tag:blogger.com,1999:blog-6701417360427959244.post-56988503468254841202017-11-01T09:17:00.001+01:002017-11-01T09:17:54.029+01:00Computational Chemistry Highlight: October issue<div dir="ltr" style="text-align: left;" trbidi="on">
The October issue of <a href="http://www.compchemhighlights.org/2017_10_01_archive.html" target="_blank">Computational Chemistry Highlights</a> is out.<br />
<br />
CCH is an <a href="http://en.wikipedia.org/wiki/Overlay_journal">overlay journal</a> that 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. <a href="http://proteinsandwavefunctions.blogspot.com/2012/02/computational-chemistry-highlights-new.html">You can read more about it here</a>.<br />
<br />
Table of content for this issue features contributions from Steven Bachrach, Theo Keane, Jesper Madsen, Ravi Kumar Venkatraman, and Jan Jensen:<br />
<br />
<a href="http://www.compchemhighlights.org/2017/10/an-automated-transition-state-search.html">An automated transition state search and its application to diverse types of organic reactions</a><br /><br /><div>
<a href="http://www.compchemhighlights.org/2017/10/how-to-arrive-at-accurate-benchmark.html">How To Arrive at Accurate Benchmark Values for Transition Metal Compounds: Computation or Experiment?</a><br /></div>
<div>
<br /></div>
<div>
<a href="http://www.compchemhighlights.org/2017/10/an-atomistic-fingerprint-algorithm-for.html">An Atomistic Fingerprint Algorithm for Learning Ab Initio Molecular Force Fields</a><br /></div>
<div>
<br /></div>
<div>
<a href="http://www.compchemhighlights.org/2017/10/analyzing-reaction-rates-with.html">Analyzing Reaction Rates with the Distortion/Interaction-Activation Strain Model</a><br /></div>
<div>
<br /></div>
<div>
<a href="http://www.compchemhighlights.org/2017/10/benzophenone-ultrafast-triplet.html">Benzophenone Ultrafast Triplet Population: Revisiting the Kinetic Model by Surface-Hopping Dynamics</a><br /></div>
<div>
<br /></div>
<div>
<a href="http://www.compchemhighlights.org/2017/10/more-applications-of-computed-nmr.html">More applications of computed NMR spectra</a><br />
<br />
Interested in contributing? <a href="http://www.compchemhighlights.org/2017/04/new-cch-contributors-wanted.html">Read more here</a><br />
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Also, for your daily computational chemistry fix subscribe to <a href="https://paper.li/janhjensen/1416314690">Computational Chemistry Daily</a><br />
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This work is licensed under a <a href="http://creativecommons.org/licenses/by/4.0/">Creative Commons Attribution 4.0</a></div>
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Jan Jensenhttp://www.blogger.com/profile/08595894308946022740noreply@blogger.com0tag:blogger.com,1999:blog-6701417360427959244.post-68608589576057663622017-10-02T09:34:00.000+02:002017-10-02T09:34:50.499+02:00Computational Chemistry Highlight: September issue<div dir="ltr" style="text-align: left;" trbidi="on">
The September issue of <a href="http://www.compchemhighlights.org/2017_09_01_archive.html" target="_blank">Computational Chemistry Highlights</a> is out.<br />
<br />
CCH is an <a href="http://en.wikipedia.org/wiki/Overlay_journal">overlay journal</a> that 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. <a href="http://proteinsandwavefunctions.blogspot.com/2012/02/computational-chemistry-highlights-new.html">You can read more about it here</a>.<br />
<br />
Table of content for this issue features contributions from Steven Bachrach, Jonny Proppe, and Jan Jensen:<br />
<br />
<a href="http://www.compchemhighlights.org/2017/09/efficient-dlpnoccsdt-based-estimation.html">Efficient DLPNO−CCSD(T)-Based Estimation of Formation Enthalpies for C‐, H‐, O‐, and N‐Containing Closed-Shell Compounds Validated Against Critically Evaluated Experimental Data</a><br />
<br />
<div>
<a href="http://www.compchemhighlights.org/2017/09/the-parameter-uncertainty-inflation.html">The Parameter Uncertainty Inflation Fallacy</a></div>
<div>
<br /></div>
<div>
<a href="http://www.compchemhighlights.org/2017/09/spectroscopic-observation-of-triplet.html">Spectroscopic Observation of the Triplet Diradical State of a Cyclobutadiene</a><br />
<div>
<div>
<br />
Interested in contributing? <a href="http://www.compchemhighlights.org/2017/04/new-cch-contributors-wanted.html">Read more here</a><br />
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Also, for your daily computational chemistry fix subscribe to <a href="https://paper.li/janhjensen/1416314690">Computational Chemistry Daily</a><br />
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Jan Jensenhttp://www.blogger.com/profile/08595894308946022740noreply@blogger.com0tag:blogger.com,1999:blog-6701417360427959244.post-61972239761776546162017-09-04T11:06:00.003+02:002017-09-04T11:06:53.282+02:00Computational Chemistry Highlight: August issue<div dir="ltr" style="text-align: left;" trbidi="on">
The August issue of <a href="http://www.compchemhighlights.org/2017_08_01_archive.html" target="_blank">Computational Chemistry Highlights</a> is out.<br />
<br />
CCH is an <a href="http://en.wikipedia.org/wiki/Overlay_journal">overlay journal</a> that 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. <a href="http://proteinsandwavefunctions.blogspot.com/2012/02/computational-chemistry-highlights-new.html">You can read more about it here</a>.<br />
<br />
Table of content for this issue features contributions from Steven Bachrach and Jan Jensen:<br />
<br /><a href="http://www.compchemhighlights.org/2017/08/how-large-is-elephant-in-density.html">How Large is the Elephant in the Density Functional Theory Room?</a><br /><br /><div>
<a href="http://www.compchemhighlights.org/2017/08/is-accuracy-of-density-functional.html">Is the Accuracy of Density Functional Theory for Atomization Energies and Densities in Bonding Regions Correlated?</a><br /></div>
<div>
<br /></div>
<div>
<a href="http://www.compchemhighlights.org/2017/08/mechanisms-and-origins-of.html">Mechanisms and Origins of Periselectivity of the Ambimodal [6 + 4] Cycloadditions of Tropone to Dimethylfulvene</a><div>
<br />
Interested in contributing? <a href="http://www.compchemhighlights.org/2017/04/new-cch-contributors-wanted.html">Read more here</a><br />
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Also, for your daily computational chemistry fix subscribe to <a href="https://paper.li/janhjensen/1416314690">Computational Chemistry Daily</a><br />
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This work is licensed under a <a href="http://creativecommons.org/licenses/by/4.0/">Creative Commons Attribution 4.0</a></div>
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Jan Jensenhttp://www.blogger.com/profile/08595894308946022740noreply@blogger.com0tag:blogger.com,1999:blog-6701417360427959244.post-78449564435981289562017-08-01T10:48:00.000+02:002017-08-01T10:52:18.253+02:00Computational Chemistry Highlight: July issue<div dir="ltr" style="text-align: left;" trbidi="on">
The July issue of <a href="http://www.compchemhighlights.org/2017_07_01_archive.html" target="_blank">Computational Chemistry Highlights</a> is out.<br />
<br />
CCH is an <a href="http://en.wikipedia.org/wiki/Overlay_journal">overlay journal</a> that 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. <a href="http://proteinsandwavefunctions.blogspot.com/2012/02/computational-chemistry-highlights-new.html">You can read more about it here</a>.<br />
<br />
Table of content for this issue features contributions from Steven Bachrach, Jesper Madsen, Dries Van Rompaey, and Jan Jensen:<br />
<br />
<a href="http://www.compchemhighlights.org/2017/07/a-robust-and-accurate-tight-binding.html">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 = 1−86)</a><br />
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<div>
<a href="http://www.compchemhighlights.org/2017/07/a-few-review-articles.html">A few review articles</a></div>
<div>
<br /></div>
<div>
<a href="http://www.compchemhighlights.org/2017/07/intrinsic-map-dynamics-exploration-for.html">Intrinsic map dynamics exploration for uncharted effective free-energy landscapes</a></div>
<div>
<br /></div>
<div>
<a href="http://www.compchemhighlights.org/2017/07/the-structure-of-elusive-simplest.html">The Structure of the Elusive Simplest Dipeptide Gly-Gly</a></div>
<div>
<br /></div>
<div>
<a href="http://www.compchemhighlights.org/2017/07/development-of-13c-nmr-chemical-shift.html">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</a></div>
<div>
<a href="http://www.compchemhighlights.org/2017/07/development-of-13c-nmr-chemical-shift.html"><br /></a></div>
<div>
<a href="http://www.compchemhighlights.org/2017/07/does-proton-conduction-in-voltage-gated.html">Does Proton Conduction in the Voltage-Gated H+ Channel hHv1 Involve Grotthuss-Like Hopping via Acidic Residues?</a><br />
<br />
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Also, for your daily computational chemistry fix subscribe to <a href="https://paper.li/janhjensen/1416314690">Computational Chemistry Daily</a><br />
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This work is licensed under a <a href="http://creativecommons.org/licenses/by/4.0/">Creative Commons Attribution 4.0</a></div>
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Jan Jensenhttp://www.blogger.com/profile/08595894308946022740noreply@blogger.com0tag:blogger.com,1999:blog-6701417360427959244.post-58776196966466819842017-07-03T09:27:00.001+02:002017-07-03T09:27:50.554+02:00Computational Chemistry Highlight: June issue<div dir="ltr" style="text-align: left;" trbidi="on">
The June issue of <a href="http://www.compchemhighlights.org/2017_06_01_archive.html" target="_blank">Computational Chemistry Highlights</a> is out.<br />
<br />
CCH is an <a href="http://en.wikipedia.org/wiki/Overlay_journal">overlay journal</a> that 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. <a href="http://proteinsandwavefunctions.blogspot.com/2012/02/computational-chemistry-highlights-new.html">You can read more about it here</a>.<br />
<br />
Table of content for this issue features contributions from Steven Bachrach and Jan Jensen:<br />
<br /><a href="http://www.compchemhighlights.org/2017/06/a-deep-neural-network-with-minimal.html">A Deep Neural Network with Minimal Chemistry Knowledge Matches the Performance of Expert-developed QSAR/QSPR Models</a><br /><br /><div>
<a href="http://www.compchemhighlights.org/2017/06/london-dispersion-enables-shortest.html">London Dispersion Enables the Shortest Intermolecular Hydrocarbon H···H Contact.</a></div>
<div>
<br /></div>
<div>
<a href="http://www.compchemhighlights.org/2017/06/dynamic-effects-responsible-for-high.html">Dynamic Effects Responsible for High Selectivity in a [3,3] Sigmatropic Rearrangement Featuring a Bispericyclic Transition State</a><br />
<div>
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Also, for your daily computational chemistry fix subscribe to <a href="https://paper.li/janhjensen/1416314690">Computational Chemistry Daily</a><br />
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This work is licensed under a <a href="http://creativecommons.org/licenses/by/4.0/">Creative Commons Attribution 4.0</a></div>
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Jan Jensenhttp://www.blogger.com/profile/08595894308946022740noreply@blogger.com0tag:blogger.com,1999:blog-6701417360427959244.post-37974117067127124922017-06-01T09:28:00.000+02:002017-06-01T09:28:30.788+02:00Computational Chemistry Highlight: May issue<div dir="ltr" style="text-align: left;" trbidi="on">
The May issue of <a href="http://www.compchemhighlights.org/2017_05_01_archive.html" target="_blank">Computational Chemistry Highlights</a> is out.<br />
<br />
CCH is an <a href="http://en.wikipedia.org/wiki/Overlay_journal">overlay journal</a> that 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. <a href="http://proteinsandwavefunctions.blogspot.com/2012/02/computational-chemistry-highlights-new.html">You can read more about it here</a>.<br />
<br />
Table of content for this issue features contributions from Steven Bachrach, Amelia Fitzsimmons, and Jan Jensen:<br />
<br />
<a href="http://www.compchemhighlights.org/2017/05/synthesis-of-carbon-nanobelt.html">Synthesis of a carbon nanobelt</a><br />
<br />
<div>
<a href="http://www.compchemhighlights.org/2017/05/solving-density-functional-conundrum.html">Solving the Density Functional Conundrum: Elimination of Systematic Errors To Derive Accurate Reaction Enthalpies of Complex Organic Reactions</a></div>
<div>
<br /></div>
<div>
<a href="http://www.compchemhighlights.org/2017/05/progress-in-dft-development-and-density.html">Progress in DFT development and the density they predict</a></div>
<div>
<br /></div>
<div>
<a href="http://www.compchemhighlights.org/2017/05/puckering-energetics-and-optical.html">Puckering Energetics and Optical Activities of [7]Circulene Conformers</a></div>
<div>
<br /></div>
<div>
<a href="http://www.compchemhighlights.org/2017/05/empirical-d3-dispersion-as-replacement.html">Empirical D3 dispersion as a replacement for ab initio dispersion terms in density functional theory-based symmetry-adapted perturbation theory</a><br />
<div>
<br />
<br />
Interested in more? <a href="http://www.compchemhighlights.org/p/get-cch-updates.html">There are many ways to subscribe to CCH updates</a>.<br />
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Interested in contributing? <a href="http://www.compchemhighlights.org/2017/04/new-cch-contributors-wanted.html">Read more here</a><br />
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This work is licensed under a <a href="http://creativecommons.org/licenses/by/4.0/">Creative Commons Attribution 4.0</a></div>
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Jan Jensenhttp://www.blogger.com/profile/08595894308946022740noreply@blogger.com0tag:blogger.com,1999:blog-6701417360427959244.post-32789923424973183172017-05-02T09:40:00.000+02:002017-05-02T09:40:12.299+02:00Computational Chemistry Highlight: April issue<div dir="ltr" style="text-align: left;" trbidi="on">
The April issue of <a href="http://www.compchemhighlights.org/2017_04_01_archive.html" target="_blank">Computational Chemistry Highlights</a> is out.<br />
<br />
CCH is an <a href="http://en.wikipedia.org/wiki/Overlay_journal">overlay journal</a> that 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. <a href="http://proteinsandwavefunctions.blogspot.com/2012/02/computational-chemistry-highlights-new.html">You can read more about it here</a>.<br />
<br />
Table of content for this issue features contributions from Steven Bachrach, Michael Banck, and Jan Jensen:<br />
<br />
<a href="http://www.compchemhighlights.org/2017/04/cheap-but-accurate-calculation-of.html">Cheap but accurate calculation of chemical reaction rate constants from ab initio data, via system-specific, black-box force fields</a><br /><br /><div>
<a href="http://www.compchemhighlights.org/2017/04/local-fitting-of-kohnsham-density-in.html">Local Fitting of the Kohn−Sham Density in a Gaussian and Plane Waves Scheme for Large-Scale Density Functional Theory Simulations</a><br /></div>
<div>
<br /></div>
<div>
<a href="http://www.compchemhighlights.org/2017/04/new-cch-contributors-wanted.html">New CCH contributors wanted</a><br /></div>
<div>
<br /></div>
<div>
<a href="http://www.compchemhighlights.org/2017/04/quantifying-possible-routes-for-spnf.html">Quantifying Possible Routes for SpnF-Catalyzed Formal Diels–Alder Cycloaddition</a><br />
Interested in more? <a href="http://www.compchemhighlights.org/p/get-cch-updates.html">There are many ways to subscribe to CCH updates</a>.<br />
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This work is licensed under a <a href="http://creativecommons.org/licenses/by/4.0/">Creative Commons Attribution 4.0</a></div>
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Jan Jensenhttp://www.blogger.com/profile/08595894308946022740noreply@blogger.com0tag:blogger.com,1999:blog-6701417360427959244.post-53350821654167724822017-04-01T09:10:00.001+02:002017-04-01T09:10:18.655+02:00Computational Chemistry Highlight: March issue<div dir="ltr" style="text-align: left;" trbidi="on">
The March issue of <a href="http://www.compchemhighlights.org/2017_03_01_archive.html" target="_blank">Computational Chemistry Highlights</a> is out.<br />
<br />
CCH is an <a href="http://en.wikipedia.org/wiki/Overlay_journal">overlay journal</a> that 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. <a href="http://proteinsandwavefunctions.blogspot.com/2012/02/computational-chemistry-highlights-new.html">You can read more about it here</a>.<br />
<br />
Table of content for this issue features contributions from CCH editors Steven Bachrach and Jan Jensen:<br />
<br /><a href="http://www.compchemhighlights.org/2017/03/the-elephant-in-room-of-density.html">The Elephant in the Room of Density Functional Theory Calculations</a><br /><br />
<a href="http://www.compchemhighlights.org/2017/03/simulation-based-algorithm-for-two.html">Simulation-Based Algorithm for Two-Dimensional Chemical Structure Diagram Generation of Complex Molecules and Ligand–Protein Interactions</a><br /><br />Interested in more? <a href="http://www.compchemhighlights.org/p/get-cch-updates.html">There are many ways to subscribe to CCH updates</a>.<br />
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<br />
Also, for your daily computational chemistry fix subscribe to <a href="https://paper.li/janhjensen/1416314690">Computational Chemistry Daily</a><br />
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This work is licensed under a <a href="http://creativecommons.org/licenses/by/4.0/">Creative Commons Attribution 4.0</a></div>
</div>
Jan Jensenhttp://www.blogger.com/profile/08595894308946022740noreply@blogger.com0tag:blogger.com,1999:blog-6701417360427959244.post-87608289952413929672017-03-01T09:18:00.000+01:002017-03-01T09:18:33.592+01:00Computational Chemistry Highlight: February issue<div dir="ltr" style="text-align: left;" trbidi="on">
The February issue of <a href="http://www.compchemhighlights.org/2017_02_01_archive.html" target="_blank">Computational Chemistry Highlights</a> is out.<br />
<br />
CCH is an <a href="http://en.wikipedia.org/wiki/Overlay_journal">overlay journal</a> that 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. <a href="http://proteinsandwavefunctions.blogspot.com/2012/02/computational-chemistry-highlights-new.html">You can read more about it here</a>.<br />
<br />
Table of content for this issue features contributions from CCH editors Steven Bachrach and Jan Jensen:<br />
<br /><a href="http://www.compchemhighlights.org/2017/02/towards-full-quantum-mechanics-based.html">Towards full Quantum Mechanics based Protein-Ligand Binding Affinities</a><br /><br /><div>
<a href="http://www.compchemhighlights.org/2017/02/preparation-of-ion-with-highest.html">Preparation of an ion with the highest calculated proton affinity: ortho-diethynylbenzene dianion</a></div>
<div>
<br /></div>
<div>
<a href="http://www.compchemhighlights.org/2017/02/conformer-specific-hydrogen-atom.html">Conformer-specific hydrogen atom tunnelling in trifluoromethylhydroxycarbene</a><div>
<br />
<div>
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Jan Jensenhttp://www.blogger.com/profile/08595894308946022740noreply@blogger.com0tag:blogger.com,1999:blog-6701417360427959244.post-43145289202344699692017-02-01T09:42:00.000+01:002017-02-01T09:42:04.379+01:00Computational Chemistry Highlight: January issue<div dir="ltr" style="text-align: left;" trbidi="on">
The January issue of <a href="http://www.compchemhighlights.org/2017_01_01_archive.html" target="_blank">Computational Chemistry Highlights</a> is out.<br />
<br />
CCH is an <a href="http://en.wikipedia.org/wiki/Overlay_journal">overlay journal</a> that 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. <a href="http://proteinsandwavefunctions.blogspot.com/2012/02/computational-chemistry-highlights-new.html">You can read more about it here</a>.<br />
<br />
Table of content for this issue features contributions from CCH editors Steven Bachrach and Jan Jensen:<br />
<br /><a href="http://www.compchemhighlights.org/2017/01/crystal-structure-determination-of.html">Crystal Structure Determination of the Pentagonal-Pyramidal Hexamethylbenzene Dication C6(CH3)62+</a><br /><br /><div>
<a href="http://www.compchemhighlights.org/2017/01/acetyl-coa-carboxylase-inhibition-by-nd.html">Acetyl-CoA carboxylase inhibition by ND-630 reduces hepatic steatosis, improves insulin sensitivity, and modulates dyslipidemia in rats</a></div>
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<a href="http://www.compchemhighlights.org/2017/01/a-thermally-populated-perpendicularly.html">A Thermally Populated, Perpendicularly Twisted Alkene Triplet Diradical</a><br /><br /><br /><div>
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Also, for your daily computational chemistry fix subscribe to <a href="https://paper.li/janhjensen/1416314690">Computational Chemistry Daily</a><br />
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This work is licensed under a <a href="http://creativecommons.org/licenses/by/4.0/">Creative Commons Attribution 4.0</a></div>
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Jan Jensenhttp://www.blogger.com/profile/08595894308946022740noreply@blogger.com0tag:blogger.com,1999:blog-6701417360427959244.post-82836582268529715382017-01-17T12:30:00.000+01:002017-01-17T12:30:18.856+01:00Some quantum chemistry programming projects<div dir="ltr" style="text-align: left;" trbidi="on">
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If you <i>really</i> want to learn how a quantum chemistry algorithm works the only way is really to write it (or a simplified version of it) yourself. Daniel Crawford has made <a href="http://sirius.chem.vt.edu/wiki/doku.php?id=crawdad:programming" target="_blank">this wonderful page of projects</a> that covers everything from harmonic vibrational analysis to coupled cluster (no DFT unfortunately).<br />
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It's geared towards C++ so this might also be a good way to learn that. However, if you are familiar with python you should be able to complete the exercises in that language.<br />
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Jan Jensenhttp://www.blogger.com/profile/08595894308946022740noreply@blogger.com0tag:blogger.com,1999:blog-6701417360427959244.post-81952933629028009662017-01-01T11:22:00.003+01:002017-01-01T11:22:57.154+01:00Computational Chemistry Highlight: December issue<div dir="ltr" style="text-align: left;" trbidi="on">
The December issue of <a href="http://www.compchemhighlights.org/2016_12_01_archive.html" target="_blank">Computational Chemistry Highlights</a> is out.<br />
<br />
CCH is an <a href="http://en.wikipedia.org/wiki/Overlay_journal">overlay journal</a> that 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. <a href="http://proteinsandwavefunctions.blogspot.com/2012/02/computational-chemistry-highlights-new.html">You can read more about it here</a>.<br />
<br />
Table of content for this issue features contributions from CCH editors Steven Bachrach and Jan Jensen:<br />
<br /><a href="http://www.compchemhighlights.org/2016/12/ultra-fast-computation-of-electronic.html">Ultra-fast computation of electronic spectra for large systems by tight-binding based simplified Tamm-Dancoff approximation (sTDA-xTB)</a><div>
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<a href="http://www.compchemhighlights.org/2016/12/evidence-of-nitrene-tunneling-reaction.html">Evidence of a Nitrene Tunneling Reaction: Spontaneous Rearrangement of 2-Formyl Phenylnitrene to an Imino Ketene in Low-Temperature Matrixes</a><br /><br /><div>
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Also, for your daily computational chemistry fix subscribe to <a href="https://paper.li/janhjensen/1416314690">Computational Chemistry Daily</a><br />
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Jan Jensenhttp://www.blogger.com/profile/08595894308946022740noreply@blogger.com0tag:blogger.com,1999:blog-6701417360427959244.post-17996015740011598902016-12-01T09:48:00.000+01:002016-12-01T09:48:06.884+01:00Computational Chemistry Highlight: November issue<div dir="ltr" style="text-align: left;" trbidi="on">
The November issue of <a href="http://www.compchemhighlights.org/2016_11_01_archive.html" target="_blank">Computational Chemistry Highlights</a> is out.<br />
<br />
CCH is an <a href="http://en.wikipedia.org/wiki/Overlay_journal">overlay journal</a> that 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. <a href="http://proteinsandwavefunctions.blogspot.com/2012/02/computational-chemistry-highlights-new.html">You can read more about it here</a>.<br />
<br />
Table of content for this issue features contributions from CCH editors Steven Bachrach and Jan Jensen:<br />
<br /><a href="http://www.compchemhighlights.org/2016/11/ani-1-extensible-neural-network.html">ANI-1: An extensible neural network potential with DFT accuracy at force field computational cost</a><br /><br /><div>
<a href="http://www.compchemhighlights.org/2016/11/calculation-of-nmr-spinspin-coupling.html">Calculation of NMR Spin–Spin CouplingConstants in Strychnine</a><div>
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Also, for your daily computational chemistry fix subscribe to <a href="https://paper.li/janhjensen/1416314690">Computational Chemistry Daily</a><br />
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Jan Jensenhttp://www.blogger.com/profile/08595894308946022740noreply@blogger.com0tag:blogger.com,1999:blog-6701417360427959244.post-46409416832216473442016-11-01T09:30:00.001+01:002016-11-01T09:30:29.032+01:00Computational Chemistry Highlight: October issue<div dir="ltr" style="text-align: left;" trbidi="on">
The October issue of <a href="http://www.compchemhighlights.org/2016_10_01_archive.html" target="_blank">Computational Chemistry Highlights</a> is out.<br />
<br />
CCH is an <a href="http://en.wikipedia.org/wiki/Overlay_journal">overlay journal</a> that 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. <a href="http://proteinsandwavefunctions.blogspot.com/2012/02/computational-chemistry-highlights-new.html">You can read more about it here</a>.<br />
<br />
Table of content for this issue features contributions from CCH editors Steven Bachrach and Jan Jensen:<br />
<br /><a href="http://www.compchemhighlights.org/2016/10/automatic-chemical-design-using-data.html">Automatic chemical design using a data-driven continuous representation of molecules</a><br /><br /><div>
<a href="http://www.compchemhighlights.org/2016/10/more-examples-of-structure.html">More examples of structure determination with computed NMR chemical shifts</a><br /></div>
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<a href="http://www.compchemhighlights.org/2016/10/expanding-dp4-application-to-drug.html">Expanding DP4: application to drug compounds and automation</a><div>
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Interested in more? <a href="http://www.compchemhighlights.org/p/get-cch-updates.html">There are many ways to subscribe to CCH updates</a>.<br />
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Also, for your daily computational chemistry fix subscribe to <a href="https://paper.li/janhjensen/1416314690">Computational Chemistry Daily</a><br />
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This work is licensed under a <a href="http://creativecommons.org/licenses/by/4.0/">Creative Commons Attribution 4.0</a></div>
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Jan Jensenhttp://www.blogger.com/profile/08595894308946022740noreply@blogger.com0