Machine Learning in Atomistic Computational Material Science Simulation
https://blog.re-work.co/machine-learning-in-atomistic-computational-material-science-simulation/

Devil in the defect detail of quantum emissions unravelled
https://phys.org/news/2020-11-devil-defect-quantum-emissions-unravelled.amp

(All times are in Central European Time (CET), that is, UTC +1)

Wednesday, 4th of November
09.00-09.20 Introduction and welcome by Frank Neese
09.25-09.55 Getting started with ORCA (Frank Wennmohs)

11.00-11.30 Recent developments in multiscale simulations (Christoph Riplinger)
- 10 minutes questions and break -
11.40-12.10 Core level Spectroscopy (Dimitrios Manganas)

14.00-14.45 How-To-Lecture I Multireference methods for beginners (Kantharuban Sivalingam)
15.30-16.15 How-To-Lecture II LED and electronic structure analysis (Giovanni Bistoni)

Thursday, 5th of November
09.00-09.30 Finding saddle points and minimum energy paths (Vilhjálmur Ásgeirsson)
- 10 minutes questions and break -
09.40-10.10 Exploring the excited state PES (Bernardo de Souza)

11.00-11.30 MD features in ORCA (Martin Brehm)
- 10 minutes questions and break -
11.40-12.10 Solvation methods in ORCA (Miquel Garcia Ratés)

14.00-14.45 How-To-Lecture III Geometries - frequencies - compound (Dimitrios Liakos)
15.30-16.15 How-To-Lecture IV EPR spectroscopy with ORCA (Dimitrios Pantazis)

Friday, 6th of November
09.00-09.30 NMR in ORCA (Alexander Auer)
- 10 minutes questions and break -
09.40-10.10 Modeling solids in ORCA (Anneke Dittmer)

11.00-11.30 Welcome SHARK to ORCA (Frank Neese)
- 10 minutes questions and break -
11.40-12.10 Revision of the COSX matrix implementation in ORCA for fast and accurate HF and DFT calculations (Benjamin Helmich-Paris)

14.00-14.45 How-To-Lecture V Treating transition metals (Ragnar Bjornsson)
15.00 wrap up and farewell

Please click the link below to join the webinar:
https://us02web.zoom.us/j/85376463985?p ... lSdDdiUT09
Passcode: 524588
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International numbers available: https://us02web.zoom.us/u/koaumEDgn

Deep Learning for the Life Sciences: Applying Deep Learning to Genomics, Microscopy, Drug Discovery, and More — Bharath Ramsundar, Peter Eastman, Patrick Walters, Vijay Pande

Posting on behalf of Dr Sandeep Sadanandan

Dear Sir/Madam,

You are invited to a Zoom webinar.
When: Nov 9, 2020 06:30 PM India (IST or UTC + 5:30)
Topic: Perspectives in Chemistry: From Supramolecular Chemistry towards Adaptive Chemistry

BY Prof. Jean-Marie Lehn

🌈Please click the link below to join the webinar:
https://us02web.zoom.us/j/84932643346?pwd=SSt6MXJqVEZjNmNRV3JhdjZkR2NHdz09
Passcode: ICCMCR2020🌈
Or iPhone one-tap :
US: +13126266799,,84932643346#,,,,,,0#,,8007541008# or +13462487799,,84932643346#,,,,,,0#,,8007541008#
Or Telephone:
Dial(for higher quality, dial a number based on your current location):
US: +1 312 626 6799 or +1 346 248 7799 or +1 646 558 8656 or +1 669 900 9128 or +1 253 215 8782 or +1 301 715 8592
Webinar ID: 849 3264 3346
Passcode: 8007541008
International numbers available: https://us02web.zoom.us/u/kbZxDXUatb

Hello! I'm posting now all the lectures presented on the ORCA User Meeting 2020

Day 1

ORCA User Meeting - Day 1 Lecture 1

ORCA User Meeting - Day 1 Lecture 2 - Getting started with ORCA

ORCA User Meeting - Day 1 Lecture 3 - Multiscale Computation

ORCA User Meeting - Day 1 Lecture 4 - Core level spectroscopy

ORCA User Meeting - Day 1 Lecture 5 - How-to CASSCF

ORCA User Meeting - Day 1 Lecture 6 - Local Energy Decomposition

Scientists create a chemical space mapping method and crack the mystery of Mendeleev number
https://phys.org/news/2020-11-scientists-chemical-space-method-mystery.amp

Day 2 of ORCA User Meeting 2020

ORCA User Meeting - Day 2 Lecture 1 - Methods for finding saddle points and energy minimum

ORCA User Meeting - Day 2 Lecture 2 - Finding excited states