Mechanochemical peptide bond formation behind the origins of life
https://phys.org/news/2021-06-mechanochemical-peptide-bond-formation-life.html

Eyringpy2.0

Eyringpy is a program for computing rate constants using the transition state theory (TST), in the gas phase and in solution. The Gibbs activation energy is obtained by computing from scratch the canonical partition functions. Unimolecular and bimolecular reactions with one or two products are supported. Rate constants of bimolecular reactions involving the formation of pre-reactive and/or product complexes are also estimated. The reaction symmetry is considered. One-dimensional Wigner and Eckart tunneling corrections are also available. To compute rate constants in solution, Eyringpy employs the Collins–Kimball theory to include the diffusion-limit, the Marcus theory for electron transfer (ET) processes, and the molar fractions to account for the effect of pH in aqueous reactions. Two versions are available.

In Eyringpy2.0, the IRC-Analysis is available for monitoring the evolution of primitive changes along the intrinsic reaction coordinate (IRC). For now, the available primitive changes that can be studied are the bond distances, angles, Wiberg bond indices, natural charges, dipole moment, orbital energies (and related properties), and reaction forces. A spline interpolator from Python's Scipy library is used to smooth the energy profiles. In addition, a discriminator to remove points causing noise in the energy profiles is also available. The Python's Matplotlib library is used for plotting the evolution of the primitive changes along the IRC.
If you are interested in Eyringpy, visit our web page:
https://www.theochemmerida.org/eyringpy

More metallomimetic chemistry from boron | Research | Chemistry World
https://www.chemistryworld.com/news/more-metallomimetic-chemistry-from-boron/4013817.article

The next books that we're going to post here are a personal selection for the "get started with quantum mechanics" pack. If you have any suggestion, share in the comments.

Trigonometry by David I. Schneider Callie J. Daniels John Hornsby Margaret L. Lial

FEBS advanced course Computational Approaches to Understanding and
Engineering Enzyme Catalysis will be held from 19 to 22 October 2021 in
Oulu / FINLAND in a hybrid way (both PHYSICAL and ONLINE participation is
possible).
Registrations are open until 30 June 2021.

For detailed information and application criteria please
visit the FEBS2021 website
https://computationalenzymeengineering2021.febsevents.org/

The program is available here:
https://computationalenzymeengineering2021.febsevents.org/programme-features

Elk version 7.2.42 released

Elk version 7.2.42 has just been released.

The most significant improvement in this version is a new RAM disk feature for storing direct-access files in memory.
---------------------
elk-7.2.42
-added new RAM disk feature which allows Elk to store direct-access files in memory and can dramatically speed up calculations; enable this by setting 'ramdisk' to .true. in elk.in
-many optimisations throughout the code
-fixed an issue with the scissors operator in optical response code (task=320, 330, 331) for materials which are nearly metallic; thanks to Peter Elliott for pointing this out
-further improved the electron-phonon mean-field code
-added variables 'scalex', 'scaley' and 'scalez' to the input file; these allow scaling of the unit cell in the Cartesian directions

https://sourceforge.net/projects/elk/

Basis Sets in Computational Chemistry by Eva Perlt

Dear ORCA Users - for the release of ORCA 5.0 there will be a webinar with an introduction by F. Neese, presentations by the authors and plenty of room for discussions and questions. The webinar will be hosted in ZOOM and will take place on the 1st and 2nd of July with an introductory talk in the evening of the 1st and scientific talks on the 2nd of July.

Here are the ZOOM links for the two days :

ORCA 5.0 Release Webinar Grand Opening
Time: Jul 1, 2021 opens 04:30 PM Amsterdam, Berlin, Rome, Stockholm, Vienna - starts at 5 pm
Join Zoom Meeting:
https://us02web.zoom.us/j/87800425716?pwd=dWhIcGFZQ05pNDBEVXlXVHRvYjFRUT09

ORCA 5.0 Release Webinar
Time: Jul 2, 2021 opens 08:30 AM Amsterdam, Berlin, Rome, Stockholm, Vienna - starts at 9 am
Join Zoom Meeting:
https://us02web.zoom.us/j/89314236320?pwd=WGJaRHFsRGdFUUFrdkZPOW9EczhiUT09

Note that you don't need to register and the meeting is free of charge, the only restriction is that we have a max of 300 participants, so be quick ;-)

Looking forward to seeing many of you at the meeting !

OVITO is a scientific visualization and analysis software for atomistic and particle simulation data. It helps scientists gain better insights into materials phenomena and physical processes. OVITO Basic is freely available for all major platforms under an open source license. It has served in a growing number of computational simulation studies as a powerful tool to analyze, understand and illustrate simulation results.
https://www.ovito.org/

New high-speed method for spectroscopic measurements
https://phys.org/news/2021-06-high-speed-method-spectroscopic.html

In Extraordinary Experiment, Physicists Bring Human-Scale Object to Near Standstill, Reaching a Quantum State
https://scitechdaily.com/in-extraordinary-experiment-physicists-bring-human-scale-object-to-near-standstill-reaching-a-quantum-state/

Hello! Just a friendly reminder that tomorrow is the ORCA 5.0 release.
With all the new libraries, ORCA will be the fastest quantum chemistry code available. Do you use ORCA or have plans to use it?

Scientists Can Now Design Single Atom Catalysts for Important Chemical Reactions
https://scitechdaily.com/scientists-can-now-design-single-atom-catalysts-for-important-chemical-reactions/

Hello! Just an update: the timezone for the ORCA event is CEST and not CET so, pay attention! The ICS file was updated to the correct timezone.

Here is the updated calendar:https://outlook.live.com/owa/calendar/00000000-0000-0000-0000-000000000000/d239d33d-d630-4004-b7cd-1055fe535804/cid-61C17A0EC72B05C7/index.html

See the Highest-Resolution Atomic Image Ever Captured - Scientific American
https://www.scientificamerican.com/article/see-the-highest-resolution-atomic-image-ever-captured/