Computational Chemistry of Polyatomic Reaction Kinetics and Dynamics: The Quest for an Accurate CH5 Potential Energy Surface

Virtual Lab would like to announce free webinar "Cathode Design Principles
for Alkali-Ion Batteries" by Dr. Haegyeom Kim (LBNL)

Please registered here

https://www.materialssquare.com/webinar

28 July 2021, 16:00 - 17:00 | LA, PDT
29 July 2021, 01:00 - 02:00 | Paris, CEST
29 July 2021, 04:30 - 05:30 | New Delhi, IST
29 July 2021, 08:00 - 09:00 | Seoul, KST

The development of cathode materials is a key factor in improving the overall battery performance. In this webinar, Dr. Haegyeom Kim(LBNL) will introduce and summarize the critical factors affecting the properties and performance of battery materials, ranging from atomic- to microscopic levels.

- This webinar is a non-commercial event. (no participation fee)
- The video recording and presentation material will be provided for pre-
registrants only.

Thanks!

Minkyu Park

First Images Of How A Molecule's Structure Changes In A Reaction
https://www.popsci.com/science/article/2013-05/most-molecular-and-after-picture-you-will-ever-see/?utm_medium=syndication&utm_source=msnarticles

On behalf of the MESMER team, we are delighted to announce that MESMER 6.1 (Master Equation Solver for Multi Energy-well Reactions) is now available for download.

MESMER is designed to analyze and simulate reactions in the gas phase that take place on a potential energy surface that is characterized by having one or more potential wells, and which are typically described by rate coefficients that depend on pressure (or concentration) as well as temperature. MESMER allows you to simulate systems over a wide range of pressures and temperatures, extract rate coefficients, analyze experimental data, fit model parameters and represent rate coefficients in formats that can be used directly in large scale simulations (e.g. Cantera or Chemkin).

The Windows installer and Linux tar file are located at:

https://sourceforge.net/projects/mesmer/

The source can also be viewed and downloaded from this site. There are also bug and feature request tracking facilities which we encourage you to use.

MESMER 6.1 is largely a maintenance release, but includes the following new features:

Biexponential down energy transfer model.
Lennard-Jones parameter calculation for compounds investigated by Jasper.
Extension of definition of diffusive loss in trace fitting. We thank Timo Pekkanen of the University of Helsinki, for suggesting this change.

MESMER Input, bug fixes and Other Changes:

QD libraries used to provided extended precision have been
upgraded to version 2.3.22. Note this update will require a change to build noscripts as the QD library is generated in a sub directory. See manual for details.
Deprecated keywords. Some keywords are to be retired and these are listed in the manual.
An issue with reading the reference temperature used in the ILT method has been addressed.
We thank Timo Pekkanen and Prasenjit Seal of the University of Helsinki for bringing the following issues to our attention:
An issue with extended ILT has been addressed.
An issue with derived Arrhenius parameters has been addressed, e.g., a given pre-exponential factor can now be derived from another pre-exponential factor.
An issue with the weighted trace fitting for an equilibrating system with diffusive loss terms has been addressed.
An issue with reactions with multiple transition states has been addressed.

If you have any comments or suggestions, please do not hesitate to let us know, either through the above site or by email (Mark Blitz(M.Blitz^-^leeds.ac.uk) and Struan Robertson (struanhrobertson^-^gmail.com) would be very happy to receive feedback).

More information is available at the MESMER website:
http://www.chem.leeds.ac.uk/mesmer.html

Also some of the implementation details of MESMER are described in Journal of Physical Chemistry A, 95459560, 116 (2012).

A web based graphical user interface for creating MESMER input files, developed by Dr. Xiaoqing You and colleagues of the University of Tsinghua, in collaboration with the MESMER team, is available for testing and can be found at the following address:

http://www.mesmergui.cn/

Dr. You and the MESMER team would welcome feedback on this interface.
Regards,

Mark Blitz and Struan Robertson

Handbook of Computational Chemistry

Computational Chemistry Using the PC 3rd Ed - Donald W. Rogers

Free Webinar
New Frontiers of Drug Discovery — From Machine Learning to Physics

You are invited to join a live webinar hosted by CDD:

New Frontiers of Drug Discovery From Machine Learning to Physics Thursday, September 9 at 9:00 am PT, 12:00 pm ET and 17:00 BST

Computational drug discovery approaches are playing an increasing role in rapidly advancing best-in-class drug candidates into the clinic.

In this webinar, panelists Jonah Kallenbach (CEO, Reverie Labs) and Woody Sherman (Chief Computational Scientist, Roivant) will discuss various approaches to machine learning and physics-driven drug design, as well as how they are being applied in real-world organizations.

Please register here:
https://info.collaborativedrug.com/2021-q3-scientific-webinar

The original 1926 paper from Erwin Schrodinger - Physical Review 28 (6) 1049-1070

Registrations open. NOT FREE:
https://materials-chemistry.alliedacademies.com/2020/registration

Scientists Have Transformed Pure Water Into a Metal
https://www.sciencealert.com/scientists-have-found-a-new-way-to-turn-water-metallic

Molecular cryo-EM discovers error in 25-year-old natural product structure | Research | Chemistry World
https://www.chemistryworld.com/news/molecular-cryo-em-discovers-error-in-25-year-old-natural-product-structure/4014124.article

The original 1964 paper by Hohenberg and Kohn that gave birth to DFT

This bot includes LibGen (for books) and SciHub (for papers). Give it a try: @libgen_scihub_bot

Watch "Intro to DFT - Day 2: Density-functional practice - Nicola Marzari" on YouTube
https://youtu.be/6tLx--alUZ8

First crystal structure of bleach in its 200-year history | Research | Chemistry World
https://www.chemistryworld.com/news/first-crystal-structure-of-bleach-in-its-200-year-history/4014173.article