The seminal papers that originated B3LYP. Each individual component. 👇👇👇👇

International Virtual Workshop on Basic Principles to Advanced techniques: Cheminformatics and Machine Learning in Drug Discovery,

🗓Schedule on 22-29 April 2023

Workshop Highlights
- Basics of Linux, File systems, Navigation & File Manipulation
- Introduction to Jupyternotebook & RDKit
- Fundamentals of structural & Cheminformatics
- computer-aided design, Drug design & Virtual screening
- QSAR & molecular Interaction analysis
- Introduction to knime, Molecular fingerprint/denoscriptors & associated file formats
- Introduction to Machine learning concepts
- Creation of machine learning models in KNIME & Jupyter notebook
- Using machine learning with #scikitlearn for the classification of biological activity

Workshop benefits
- Provided with participation certificate
- Recorded videos are provided.
- Live chat support available for all technical queries during off and live sessions

Register now & share it with needy (first come, first served, Limited seats only)
https://forms.gle/RudmDGJWuGXVX63D9

RF Diffusion now free and open source – Baker Lab
https://www.bakerlab.org/2023/03/30/rf-diffusion-now-free-and-open-source/

There is a new release of Quantum ESPRESSO

Exciting news for all Quantum ESPRESSO users! The latest version, 7.2, is now available with a range of new features, bug fixes and improvements.

QUANTUM ESPRESSO v.7.2 release notes: https://www.quantum-espresso.org/release-notes/release-notes-QE7-2.html

Webinar: Advancing Magnetic Memory Technology with Atomistic Modeling of Novel Materials & Concepts (April 26)
Join this free event on April 26 2023 to discover how experts from Martin-Luther-Universitat Halle Wittenberg and Synopsys QuantumATK use ab initio DFT modeling of MTJs to guide and accelerate the technological development of magnetic memory.

* Date: 26th April, 2023
* Time 1: 9 am CEST (Europe) / 12.30 pm IST (India) / 3 pm CST (China) / 4 pm KST (South Korea) / 4 pm JST (Japan)
* Time 2: 9 am PDT (US West Coast) / 12 pm EDT (US East Coast) / 6 pm CEST (Europe)
* Duration: 1 hour (including Q&A session)

Learn about:

- Investigating the potential of novel magnetic tunnel junction (MTJ) materials and concepts for improved magnetic memory performance.
- Generating realistic MTJ structures with Machine-Learned Force Fields.
- Evaluating the performance based on calculated MTJ spintronic properties, such as tunnel magnetoresistance (TMR), current rectification, spin-transfer torque (STT), Heisenberg exchange, Gilbert damping, and Curie temperature.

# Synopsys Webinar Speakers:

# Invited Speaker:
* Dr. Ersoy Sasioglu, Senior Research Scientist, Martin-Luther-Universitat Halle Wittenberg, Germany.
* Dr. Sasioglu will introduce a new MTJ concept based on novel half-metallic magnets and spin-gapless semiconducting Heusler compounds. The new MTJ concept exhibits a significant advantage due to the current rectification functionality and reconfigurable I-V characteristics, therefore showing potential for logic-in-memory computing. Proposed MTJ devices have been simulated with QuantumATK, realized experimentally, and patented.

# Synopsys Speaker:
* Dr. Troels Markussen, Manager R&D, Synopsys QuantumATK.
* Dr. Markussen will present a study of investigating different capping layer materials in a double spin-torque MTJ for STT-MRAM.

This Synopsys Webinar is the first one in the Synopsys Webinar Series on Advancing Magnetic Memory Technology with Atomistic Modeling.

The second Synopsys webinar "Advancing MRAM Technology with Atomistic Spin Dynamics Simulations" will take place on May 24, 2023. It will focus on simulating MTJs with the atomistic spin dynamics code Vampire. Invited speaker Dr. Richard Evans, Associate Professor, Developer of Vampire software, University of York, UK.

You are welcome to ask questions throughout the webinar or at the end during the Q&A session.
Contact us for more information at quantumatk@synopsys.com.

REGISTER: https://register.gotowebinar.com/#rt/9013806649862345305?source=psik-1

The Electron Is So Round That It’s Ruling Out New Particles | Quanta Magazine
https://www.quantamagazine.org/the-electron-is-so-round-that-its-ruling-out-new-particles-20230410/

Do you struggle understanding the number of roots to use on a CAS calculation? (You are not alone).
This paper explains how this works and even give a table for each electronic configuration:

📄 OPEN ACCESS - Assessment of minimal active space CASSCF-SO methods for calculation of atomic Slater–Condon and spin–orbit coupling parameters in d- and f-block ions (Dalton Trans., 2021,50, 14130-14138)

🔗 https://pubs.rsc.org/en/content/articlelanding/2021/DT/D1DT02346B