Here is the updated calendar:https://outlook.live.com/owa/calendar/00000000-0000-0000-0000-000000000000/d239d33d-d630-4004-b7cd-1055fe535804/cid-61C17A0EC72B05C7/index.html

See the Highest-Resolution Atomic Image Ever Captured - Scientific American
https://www.scientificamerican.com/article/see-the-highest-resolution-atomic-image-ever-captured/

Hello guys

I Have a question

If have expect that a molecule can aggregate to form a self-assembled system, can I use gaussian to see predict UV spectrum

?

and how can I know if my molecule is fluorescent ?

Join us for the next free webinar: Protein Simulations and Docking with SCIGRESS. SARS-Cov-2 Spike Protein case study.

Date: 08 July 2021
Time: 2:00PM GMT (10AM EDT)
Duration: 1h

During the meeting, our specialist will show you live, how to work with SCIGRESS. We will explain issues related to working with protein structures from Protein Data Bank, cleaning and optimization of proteins, finding and defining the active site and finally docking individual drug candidates, as well as batch processing for ranking purposes. No experience in computational chemistry is needed. After the presentation there will be time for questions and discussion.

We are meeting at Google Meet. You can join directly with the link:
https://meet.google.com/bzs-ydxd-szh

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

Summer break is near. Please note that this will be the last seminar till September.

We hope to see you at the webinar!

alvaBuilder is a software tool for de novo molecular design. With its simple interface, it can be used to generate novel molecules having a desirable set of properties (e.g., similarity to a given molecule, MW, logP, SAscore, QED, etc.) starting from a training set of your choice.
https://www.alvascience.com/alvabuilder/

A Chemists Guide to Density Functional Theory by Wolfram Koch, Max C. Holthausen

Real World Drug Discovery A Chemists Guide to Biotech and Pharmaceutical Research by Robert M. Rydzewski

The new integration grids in ORCA 5

COSX and TRAH-SCF

Theoretical and Computational Inorganic Chemistry

Virtual Winter Workshop on Multiscale Modelling (November 22-23, 2021)

on behalf of the Research Training Group 2450
https://www.compnano.kit.edu/index.php at Karlsruhe Institute of Technology, we want to invite you for the Virtual Winter Workshop on "Multiscale Modelling in Materials Science, Chemistry and Biology: How to meet, greet, and beat scale-bridging challenges" that will take place on November 22-23, 2021.

For more information, please visit:
https://www.compnano.kit.edu/WinterWorkshop2021.php

Conference denoscription:
Many interesting research problems cover a broad range of time- and length scales, which are a severe challenge for the multiscale methods developed to date. One of them is that these problems are recursive, i.e., events on longer time-scales influence structure and function on shorter time-scales. The aim of this workshop is to address challenges not covered by standard multi-scale simulation methods, highlighting examples from different fields such as friction, organic semiconductors, heterogeneous catalysis and biological function. Leading scientists cover both state-of-the-art and novel simulation concepts and theoretical approaches to address such scale-bridging problems via tailored combinations of quantum-chemical, molecular dynamics, coarse-grained and continuum models.

Contributed talks and poster session
Deadline for abstract submission: End of September 2021

Invited speakers
David Beljonne, Universite de Mons, Belgium
Peter Bobbert, Eindhoven University of Technology, Netherlands
Qiang Cui, Boston University, US
James Ewen, Imperial College London, UK
Ding Feng, IBS Center for Multidimensional Carbon Materials, Korea
Geoffroy Hautier, Dartmouth College, US
Ville Kaila, Stockholm University, Sweden
Roland Netz, FU Berlin, Germany
Andela Saric, UCL, UK
Christoph Schuette, FU-Berlin, Germany
Cristiana Di Valentin, University of Milano Bicocca, Italy

Organizers
M. Elstner, K. Fink, P. Gumbsch, F. Graeter, M. Hochbruck, S. Hoefener, W.
Klopper, M. Kozlowska, T. Kubar, L. Pastewka, A. Schug, A. Streit, F.
Studt, W. Wenzel

Best regards,
Mariana Kozlowska