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Jan Jensen
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Computational Chemistry Highlight: August issue
The August issue of  Computational Chemistry Highlights  is out. CCH is an  overlay journal  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 i...

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Automatic generation of a set of molecules
Many quantum chemistry projects have reaches a point setup and analysis consumes more human time than CPU time, e.g. it takes all day to set-up input files, they run overnight, and are finished the next morning. Many people use scripts to automatically extr...

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How Large is the Elephant in the Density Functional Theory Room?
Frank Jensen (2017) Highlighted by  Jan Jensen Having highlighted this paper it is only right that I highlight Frank Jensen's response. To recap, the previous study used wavelets to compute benchmark energies for PBE and PBE0 functionals and showed that eve...

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Predicting labile CH bonds using semiempirical method
Yesterday, I mentioned on Twitter that I had written some prototype code to predict labile proton using PM3/COSMO.  A few people expressed interest so I put the code on GitHub . The code is based on some previous work  and removes all CH protons/hydrides/H ...

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Computational Chemistry Highlight: July issue
The July issue of  Computational Chemistry Highlights  is out. CCH is an  overlay journal  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 ...

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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)
Stefan Grimme, Christoph Bannwarth, and Philip Shushkov (2017) Highlighted by Jan Jensen Copyright American Chemical Society (2017) Inspired by the success of the sTDA-xTB method for predicting electronic spectra, Grimme and co-workers present the tight bin...

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Planned papers for 2017 - six months in
In January I wrote about the papers I plan to publish and made this list: Accepted 1.  Protein structure refinement using a quantum mechanics-based chemical shielding predictor 2.  Prediction of pKa values for drug-like molecules using semiempirical quantum...

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Computational Chemistry Highlight: June issue
The June issue of  Computational Chemistry Highlights  is out. CCH is an  overlay journal  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 ...

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A Deep Neural Network with Minimal Chemistry Knowledge Matches the Performance of Expert-developed QSAR/QSPR Models
Garrett B. Goh, Charles Siegel, Abhinav Vishnu, Nathan O. Hodas, Nathan Baker (2017) Highlighted by Jan Jensen Figure 1 : The key difference in using deep learning algorithms as a machine learning tool as opposed to a “machine intelligence” tool is the assi...

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Computational Chemistry Highlight: May issue
The April issue of  Computational Chemistry Highlights  is out. CCH is an  overlay journal  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...
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