Synthesis of proteins by automated flow chemistry | Science
https://science.sciencemag.org/content/368/6494/980

0404 - From Electronic Energies to Thermodynamics

0405 - Benchmarking Post-Hartree-Fock Wave Function

0406 - Open-Shell Calculations Unpaired Electrons

We would like you to be informed of the release of ConstruQt Beat 1.1. (construqt.chemalive.com) - high throughput quantum chemistry as freemium SaaS.

Please try it out here:

app.chemalive.com

Here are the new features in 1.1:

Major Changes:

- New Enumerate Button: Allows the user to display all tautomers and chiral forms of their molecule and select which one(s) to stage for computation.

- New Search Button: Allows users to build libraries by similarity or substructure by connecting to the Chem-space Real DB (www.chem-space.com).

- Library Tagging: Requires tagging of libraries according to intended domaine (according to ACS subsections).

Small Changes:
- All molecules are visible in SVG with the option to copy SMILES.
- Basic info on each molecule is now available in the staging area.
- Formatting and other fixes.

Please do let us know what you think by response or fill out our survey:

https://www.surveymonkey.com/r/5L9TMNX

Future Releases:

- Advanced 2D and 3D fingerprint analytics and graphical representation.
- More enumeration and library building tools.
- Scoring and prioritization for purchasing fine chemicals.
- Density Functional Theory and solvation

Best regards,

Dear all,

The Brazilian Materials Research Society (B-MRS/ SBPMat) is promoting a series of webinars on research and teaching techniques and instruments, focused on Materials Science and Engineering and related areas.

Free of charge, the webinars will take place throughout the months of June, July and August this year, and will be given in Portuguese or English, depending on the webinar, by professionals from B-MRS partner companies, specialists in these techniques.

The online seminars will be held on the B-MRS Zoom platform and B-MRS Facebook.

Registration for all webinars is now open.

The list of all seminars, as well as instructions on how to participate, are available here: https://www.sbpmat.org.br/en/lives-webinars/.

We hope the program will be fruitful for you.
Best regards, B-MRS Team

Physicists entangle 15 trillion hot atoms | Space
https://www.space.com/amp/physicists-entangle-15-trillion-hot-atoms.html

Machine Learning Cracks a Quirk of Quantum Chemistry
https://interestingengineering.com/machine-learning-has-cracked-a-quantum-chemistry-quirk

Next Free webinar by ACS
Self-Healing Polymers and Vitrimers: Their Promising Applications
https://www.acs.org/content/acs/en/acs-webinars.html?sc=200618_comm_webinar_techinn_em

Nano-motor of just 16 atoms runs at the boundary of quantum physics
https://newatlas.com/physics/nano-motor-quantum-physics/

0407 - Unpaired Electrons Restricted Open-shell vs Unrestricted

0408 - Molecular Properties

An experiment suggested by a Ph.D. student may rewrite chemistry textbooks
https://phys.org/news/2020-06-phd-student-rewrite-chemistry-textbooks.amp

The amazing Q-Chem 5.3 was released. See what's new: http://www.q-chem.com/qchem-website/releaselog_53.html

‘Godzilla’s gym socks’ molecules' stench tamed by halogen bond | Research | Chemistry World
https://www.chemistryworld.com/news/godzillas-gym-socks-molecules-stench-tamed-by-halogen-bond/4012046.article

Molecular simulations show how drugs block key receptors
https://phys.org/news/2020-06-molecular-simulations-drugs-block-key.amp

Order out of disorder in ice
https://phys.org/news/2020-06-disorder-ice.amp

Dear All,

Elk version 6.8.4 has just been released.

Calculation of Born effective charges is now available using the method
of R. D. King-Smith and David Vanderbilt, Phys. Rev. B 47, 1651(R)
(1993). These work with most other features of the code.

Elk can now perform Ehrenfest dynamics during the TDDFT run. This works
only for small atomic displacements and should be considered an
experimental feature.

We have also upgraded Elk to be compatible with Libxc version 5.

Aldo Romero and his group interfaced PyProcar to Elk. PyProcar
(https://romerogroup.github.io/pyprocar/) is a robust, open-source
Python library used for pre- and post-processing of the electronic
structure data from DFT calculations.

Note that this version should be noticeably faster. This is in part
because of increased usage of the stack over heap for storing variables.
However, this may cause the code to crash (usually with a segmentation
fault) if there is not enough stack space for a thread. It is therefore
important to increase the size of the stack space per thread by setting
the environment variable OMP_STACKSIZE (around 64M should suffice).

Please let us know of any problems you have compiling or running Elk by
posting them on the forum.

Best wishes,
Kay Dewhurst, Sangeeta Sharma, Lars Nordström, Francesco Cricchio, Oscar
Grånäs and Hardy Gross

-------------------------------------------------------

elk-6.8.4
-Born effective charges using the method of R. D. King-Smith and David
Vanderbilt, Phys. Rev. B 47, 1651(R) (1993) are now available; see the
directory elk/examples/Born-effective-charge
-added Ehrenfest dynamics to the code; see the directory
elk/examples/TDDFT-time-evolution/FeCo-Ehrenfest (highly experimental)
-upgraded code to be compatible with Libxc version 5; note changes to
the make.inc file
-the Libxc SCAN functional no longer works with Elk, the regularised
version of A. P. Bartók and J. R. Yates, J. Chem. Phys. 150, 161101
(2019) works and should be used instead; see the meta-GGA examples
-Aldo Romero and his group interfaced PyProcar to Elk and confirmed that
it worked with non-collinear magnetism; PyProcar is a robust,
open-source Python library used for pre- and post-processing of the
electronic structure data from DFT calculations
-implemented a great many optimisations throughout the entire code; more
aggressive use of the stack instead of the heap, this may require the
user to increase the stack space
-added the incomplete basis set (IBS) correction to forces from
time-dependent vector potential, A(t)
-fixed bug related to lattice optimisation with non-symmorphic
symmetries thanks to Andrew Shyichuk and Jack Whaley-Baldwin
-added several new tests, including one for the stress tensor
-updated physical constants to CODATA 2018
-fixed wavefunction and STM plotting thanks to Andrew Shyichuk
-fixed bug in GW band structure code thanks to Antik Sihi
-fixed problem with fixed tensor moment calculations
-fixed problem in TDDFT real-time restart thanks to Peter Elliott
-Peter Elliott and JKD also added Maxwell's equations for the
macroscopic induced vector potential
-updated and improved the ultra long-range code
-forces are now written during a TDDFT run every 'ntsforce' time steps
-matrix sizes larger than those addressable with four byte integers can
now be used with BSE and MPI
-Hartree-Fock information is now written to HF_INFO.OUT rather than
INFO.OUT
-parallelised the Brillouin zone integration (brzint) which considerably
speeds up DOS calculations
-modified how the potential of the optimised effective potential (OEP)
iteration scheme is initialised
-removed obsolete command from ProTex Perl noscript
-added tests for Libxc and MPI; run 'make test-libxc' and 'make
test-MPI' respectively, or 'make test-all' to test everything
-fixed problem with hybrid functionals introduced a few versions back;
also added a test for hybrids

Here is a new free webinar this Wednesday about a new feature in Q-Chem 5.3.
Nuclear-electronic orbital (NEO) method available in Q-Chem 5.3: Integrating electronic and nuclear quantum effects

https://register.gotowebinar.com/register/7697969385878947087