Atomic and Electronic Structure of Solids - Efthimios Kaxiras

Chemical code used to store Jane Austen quote in plastic molecules | New Scientist
https://www.newscientist.com/article/2275136-chemical-code-used-to-store-jane-austen-quote-in-plastic-molecules/

Machine-Learning Applications in Drug Discovery - Basic to Advanced - 2021

Mathematical Physics in Theoretical Chemistry

A new release of MayaChemTools, an open source collection of command line
noscripts, is now available containing the following Python noscripts based on
Psi4:

o Psi4CalculateEnergy.py
o Psi4CalculatePartialCharges.py
o Psi4CalculateProperties.py
o Psi4GenerateConformers.py
o Psi4PerformMinimization.py
o Psi4VisualizeDualDenoscriptors.py
o Psi4VisualizeElectrostaticPotential.py
o Psi4VisualizeFrontierOrbitals.py

These Python noscripts rely on the availability of Psi4 and RDKit in your
environment. The RDKit is used to process molecules and generate initial 3D
coordinates for Psi4.
http://www.mayachemtools.org/

Physicists Harnessed Thousands of Molecules Into a Single Quantum State
https://www.sciencealert.com/scientists-have-harnessed-thousands-of-molecules-into-a-single-quantum-state

Physical Inorganic Chemistry: A Coordination Chemistry Approach - KETTLE

Essentials of coordination chemistry : a simplified approach with 3D visuals - Bhatt, Vasishta

Ligand Overlay enables drug discovery without the target protein structure. Learn to use it in your ligand-based research workflow and how the CCDC uses agile development Thurs., 20 May. Click to register.Down pointing backhand index
#pharma #DrugDiscovery #chemistry
https://register.gotowebinar.com/register/6914250695137108238

EMSL arrows is a scientific service that uses NWChem and chemical computational databases to make materials and chemical modeling accessible via a broad spectrum of digital communications including posts to web APIs, social networks, and traditional email. Molecular modeling software has previously been extremely complex, making it prohibitive to all but experts in the field, yet even experts can struggle to perform calculations. This service is designed to be used by experts and non-experts alike. Experts will be able carry out and keep track of large numbers of complex calculations with diverse levels of theories present in their workflows. Additionally, due to a streamlined and easy-to-use input, non-experts will be able to carry out a wide variety of molecular modeling calculations previously not accessible to them.

You do not need to be a molecular modeling expert to use EMSL Arrows. It is very easy to use. You simply email chemical reactions to arrows@emsl.pnnl.gov and then an email is sent back to you with thermodynamic, reaction pathway (kinetic), spectroscopy, and other results. There are currently 42,000+ calculations in the EMSL Arrows database and it is growing every day. If an EMSL Arrows request requires a calculation not already in the database, then it will automatically start the calculation on a small number of freely available computers and send back the results when finished. More information can be found at Arrows. We would like thank the DOD SERDP program and the DOE OS OBER EMSL project for their support.

https://nwchemgit.github.io/Current_events.html#emsl-arrows-an-easier-way-to-use-nwchem

Fundamentals of molecular symmetry by Jensen, Per Bunker, Philip R.

Building molecules like Tinkertoys? A breakthrough study may pave the way | University of Chicago News
https://news.uchicago.edu/story/building-molecules-tinkertoys-breakthrough-study-may-pave-way

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.