Electrons in Molecules From Basic Principles to Molecular Electronics by Jean-Pierre Launay, Michel Verdaguer

Artificial Intelligence with Python

MSSC2021 - Ab initio Modelling in Solid State Chemistry
Virtual Edition (New Users)
Discovering quantum-mechanical simulations with CRYSTAL
London (UK time), September 20-24,2021
Directors: S. Casassa - A. Erba - N.M. Harrison - G. Mallia


The Department of Chemistry and the Thomas Young Centre at Imperial College London
and the Theoretical Chemistry Group of the University of Torino, in collaboration
with the Computational Materials Science Group of the Science and Technology
Facilities Council (STFC), are organising the 2021 MSSC Summer School
on the "ab initio modelling of crystalline and defective solids with the CRYSTAL code".


The MSSC2021 will be a virtual workshop.
The morning and the afternoon sessions will be run remotely.

The week long school is designed for new users of CRYSTAL, PhD students,
Post-Docs and researchers with interests in solid state chemistry,
physics, materials science, surface science, catalysis, magnetism
and nano-science. It will provide an introduction to the capabilities
of quantum mechanical simulations and to the practical use of CRYSTAL.

CRYSTAL is a general-purpose program for the study of periodic solids.
It uses a local basis set comprised of Gaussian type functions and can be used
to perform calculations at the Hartree-Fock, density functional or global and
range-separated hybrid functionals (e.g. B3LYP, HSE06), double hybrid levels of theory.
Analytical first derivatives with respect to the nuclear coordinates and cell parameters
and analytical derivatives, up to fourth order, with respect to an applied electric field
(CPHF/CPKS) are available.


The website, the programme and the registration form will be available soon.

A virtual symposium on chemistry will be held as part of VCCA-2021.

Theme: Computational Chemistry to Achieve Sustainable Development Goals
Computational chemistry uses computers to solve chemical problems. It applies theoretical methods implemented in software for computations. At the outset of the 21st century, computational chemistry is leading to a wide range of possibilities usually interdisciplinary. This symposium aims to gather researchers applying computational methods in chemistry and allied subjects. The topics may be related but not limited to structural, spectroscopic, kinetic and thermodynamic aspects. This symposium will highlight research using computational chemistry to achieve sustainable development goals

The Virtual Conference on Chemistry and its Applications (VCCA-2021) will be held from 9th to 13th August 2021.

The website of the conference is: http://sites.uom.ac.mu/vcca2021.

The VIRTUAL conference will cover all topics of Chemistry and Interdisciplinary Sciences.

The theme of the VIRTUAL conference is “Chemical Sciences for the New Decade”.

Kindly note that VCCA-2021 is endorsed by IUPAC;

https://iupac.org/event/chemical-sciences-for-the-new-decade/

Deadline for submission of abstract for VCCA-2021 is 1st June 2021.

There will be two awards for student or early career scientist.

All abstracts will be reviewed and accepted abstracts will be collected in the books of abstracts.

After the virtual conference, there will be a call for full papers for the book of proceedings to be published by De Gruyter (this is optional).

Kindly forward this email to those who may be interested.

Looking forward to your participation.

Kind regards,

Prof Ponnadurai Ramasami

Chairman of VCCA-2021.

Ultracold chemical reactions reveal the quantum mechanism of product formation
https://www.nature.com/articles/d41586-021-01264-9

Rules of attraction: Strange chemical bonds that defy the textbooks | New Scientist
https://www.newscientist.com/article/mg25033350-600-rules-of-attraction-strange-chemical-bonds-that-defy-the-textbooks/

Electron ptychography achieves atomic-resolution limits set by lattice vibrations | Science
https://science.sciencemag.org/content/372/6544/826.full

Molecular Symmetry and Group Theory Approaches in Spectroscopy and Chemical Reactions by R. C. Maurya, J. M. Mir

NWChem is a complete (free and opensource) Quantum Chemistry package that is available for Linux and Windows. Give it a try!
https://github.com/nwchemgit/nwchem/releases/tag/v7.0.2-release

Dear Colleagues,

In those challenging times of travel restrictions, the IAB and local organizing committee of the "physical" second International Conference on Noncovalent Interactions (Strasbourg July 2022, more information at http://icni2021.unistra.fr ) organizes a free online symposium:

the Online-ICNI Symposium -July 5th 2021
with 10 speakers from several continents and various fields of research.

The Online-ICNI Symposium web site is active and registrations are now open until July 3rd 2021

Check the program and register here:

https://online-icni.sciencesconf.org/

Don't miss this unique symposium !

(Online attendance is free of charge but registration is mandatory)

Register now !

We look forward to meeting you online !

Dear CP2K users,

we are pleased to announce the release of the CP2K version 8.2 (May 28, 2021).

The CP2K source tarball and a pre-compiled binary can be downloaded from:

https://github.com/cp2k/cp2k/releases/tag/v8.2.0

Further information about Git access and Linux distros can be found at:

https://www.cp2k.org/download

The corresponding input denoscription can be browsed at:

https://manual.cp2k.org/cp2k-8_2-branch/index.html

For a list of major changes with respect to the previous CP2K version see:

http://www.cp2k.org/version_history

We invite you to report any issue here on this list. In case of a confirmed bug please file it at:

https://github.com/cp2k/cp2k/issues

Scientists Overhear Two Atoms Chatting: Magnetic Quantum Interactions
https://scitechdaily.com/scientists-overhear-two-atoms-chatting-magnetic-quantum-interactions/

New study turns our understanding of ice upside down | Live Science
https://www.livescience.com/ice-formation-requires-some-heat.html

If you need some computational power, you may use the EMSL's (Environmental Molecular Sciences Laboratory) clusters for free and submit your NWChem jobs using the ARROWS API. It is a good excuse to learn the NWChem Quantum Chemistry package!
https://arrows.emsl.pnnl.gov/api/qsharp_chem

This popularity poll is based on an idea by Miquel Duran after a seminar given by Matthias Bickelhaupt (see http://www.marcelswart.eu/dft-poll/newsitem.pdf). By choice only 20 density functionals are given in the Primera Divisió, 20 in the Segona Divisió with 10 reserve places available (in Segona Divisió) for additional suggestions (mail these to marcel.swart (at) udg.edu). The functionals are ordered alphabetically (except for the reserve places that are ordered chronologically).
Please indicate for both the Primera Divisió and the Segona Divisió what you think of current density functionals. NOTE THAT IT IS POSSIBLE TO LEAVE EMPTY SOME OF THE FUNCTIONALS, either by not indicating anything or by clicking ("Vot en Blanc", "None Of The Above").
The poll will be open until Oct. 1 2021, after which the ranking of density functionals for the year 2021 will be made.
https://www.surveylegend.com/survey/#/d29yZHByZXNzMTA5MTY4~-Mahn4Kc_JuFVwlBafi3

Electronic and photoelectron spectroscopy fundamentals and case studies by Andrew M. Ellis, Miklos Feher, Timothy G. Wright

Put in your calendar!
Unless something dramatic and unforeseen happens, the release of ORCA 5 has now been scheduled to take place on


Thursday JULY 1st, 2021


There will be an online event consisting of a short presentation and an Q&A session in the early evening of the 1st (probably around 5 pm, Central European Time). We hope that this allows as many users from overseas to take part in it as possible. The program will become available for download after the presentation.
On Friday July 2nd, we will have a day of detailed lectures going more in depth about the new features and the development that has taken place with additional room for questions and discussions.
We will post details about both online events here as soon as we have the organizational details under control. It will be similar in format to the last ORCA user's meeting.
We are looking really forward to this event and to all of you being able to work with, what we think is, the by far best ORCA there has ever been.

Take care!
Best wishes,
Frank (on behalf of an incredibly excited ORCA development team!)

International Workshop on Computer-Aided Materials Discovery

Virtual Lab successfully have held first week (Automation) of international workshop on Computer-Aided Materials Discovery. More than 800 people registered and around 300 people attended yesterday. Special thanks to Prof. Nicola, Seungwu and Kristian.
Next week, we are going to discuss about "Data-driven research" with pioneers. Prof. Claudia, Gian-Marco, Stefano and Dr. Jain will give a talk.
This workshop is FREE but PRE-REGISTERED RESEARCHER ONLY (NO RECORDING PROVIDED TO UNREGISTERED ONE). Dont hesitate register here!!
(https://www.materialssquare.com/workshop)

Week 2 (Data-Driven Research) : June 3, 09:00 13:00 (PDT, San Francisco) <> June 3, 18:00 22:00 (CEST, Paris)
* (B-1) Claudia Draxl (Humboldt) : From Data to Knowledge
* (B-2) Gian-Marco Rignanese (UCLouvain) : Materials Informatics: The Combined Power of High-Throughput ab Initio Calculations and Machine Learning
* (B-3) Stefano Curtarolo (Duke) : To Mix or Not to Mix? Addressing Tangible Problems with Entropy Denoscriptors
* (B-4) Anubhav Jain (LBL) : Conducting and Enabling Data-Driven Research through the Materials Project

https://www.materialssquare.com/workshop

Organic Stereochemistry Experimental and Computational Methods by Hua-Jie Zhu

Free webinar: Teaching Computational Chemistry with SCIGRESS

We are honored to invite you to our free webinar: Teaching Computational Chemistry with SCIGRESS.

Date: 09 June 2021
Time: 9:30AM EDT (Eastern Daylight Time)
Duration: 1h

During the meeting we will show, how to use SCIGRESS (former CAChe) to perform productive and interesting classes for students.

We are meeting at Google Meet. You can join directly with the link: meet.google.com/yrm-mzga-mxn

The webinar is completely free. After it you will also have the possibility to enjoy SCIGRESS with a full 30-day free trial version.

We hope to see you at the webinar!
Fujitsu Computational Chemistry Group

https://www.fqs.pl/en/chemistry/products/scigress