Encyclopedia of Computational Chemistry - Paul von Ragu Schleyer

Explosive imaging captures helium dimer’s wave function | Research | Chemistry World
https://www.chemistryworld.com/news/explosive-imaging-captures-helium-dimers-wave-function/4012935.article

Deep-neural-network solution of the electronic Schrödinger equation | Nature Chemistry
https://www.nature.com/articles/s41557-020-0544-y

ModMol the new app to observe molecules in 3D | EurekAlert! Science News
https://www.eurekalert.org/pub_releases/2020-12/uob-mtn121520.php

COVID19 - Computational Chemists Meet the Moment | Journal of Chemical Information and Modeling
https://pubs.acs.org/doi/10.1021/acs.jcim.0c01395

Supercomputer simulates molecular model of SARS-CoV-2 - Advanced Science News
https://www.advancedsciencenews.com/supercomputer-simulates-molecular-model-of-sars-cov-2/

A Chemist's Guide to Density Functional Theory - 2nd Ed

Happy new year, ladies and gentlemen! 😁

01 - Frank Neese - Introduction to Quantum Chemical Methods

Old Silicon Learns New Tricks: Atomically Architected Silicon Pyramids With Unusual Magnetic Properties
https://scitechdaily.com/old-silicon-learns-new-tricks-atomically-architected-silicon-pyramids-with-unusual-magnetic-properties/

02 - Frank Neese - Ligand Field Theory

Is the Schrödinger Equation True? - Scientific American
https://www.scientificamerican.com/article/is-the-schroedinger-equation-true/

The fight over the longest carbon-carbon bond is redefining what a bond is
https://cen.acs.org/physical-chemistry/chemical-bonding/fight-over-longest-carbon-carbon/97/i10

Experiments with bifluoride ions show evidence of hybrid bonds
https://phys.org/news/2021-01-bifluoride-ions-evidence-hybrid-bonds.html

Birds Have a Mysterious 'Quantum Sense'. For The First Time, Scientists Saw It in Action
https://www.sciencealert.com/birds-have-a-quantum-sense-and-for-the-first-time-scientists-see-it-in-action

Remember that Sci-Hub is available on Telegram. Just add the @scihubot

Study shows tweaking one layer of atoms on a catalyst's surface can make it work better
https://phys.org/news/2021-01-tweaking-layer-atoms-catalyst-surface.html

There is a new CP2K available to download!
Version 8.1 brings several improvements and bug fixes:
https://github.com/cp2k/cp2k/releases/tag/v8.1.0

* Fix bug affecting ADMM on GPUs (#893)
* Fix bug affecting Amber dihedrals (#984)
* Drop support for Python 2 and non-OpenMP builds
* Add interfaces to GRRM17 and SCINE codes
* Add support for Cosma (https://github.com/eth-cscs/COSMA)
* Add support for Voronoi integration of electron density (https://brehm-research.de/voronoi)
* Add support for output of electron density in compressed BQB format (https://brehm-research.de/bqb)
* OpenMP refactoring and speed-ups for one electron integrals
* Response code for polarizabilities: add finite difference debug, hybrid functionals, and ADMM
* Harris functional based on Kohn-Sham density
* TDDFPT code refactoring, add sTDA kernel, xTB/sTDA method
* NNP: Behler-Parrinello Neural Network Potentials
* XAS_TDP: Add OT solver and improve performance
* mGGA: Add stress tensor and fix bug (#1116)
* QMMM: Add benchmarks and speedup GEEP with OpenMP
* LS: Add sign calculation based on submatrix method
* ALMO: Add trust region methods
* RI-HFX: Add resolution of identity for Hartree-Fock exchange
* RPA/GW/MP2: Several optimizations and refactoring to low-scaling implementation
* CUDA: GPU acceleration of collocate and integrate grid operations (experimental)

Introduction to the ORCA Quantum Chemistry Software

A personal story on a renaissance in valence bond theory: A theory coming of age!