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We would like you to be informed of the release of ConstruQt Beat 1.1. (construqt.chemalive.com) - high throughput quantum chemistry as freemium SaaS.

Please try it out here:

app.chemalive.com

Here are the new features in 1.1:

Major Changes:

- New Enumerate Button: Allows the user to display all tautomers and chiral forms of their molecule and select which one(s) to stage for computation.

- New Search Button: Allows users to build libraries by similarity or substructure by connecting to the Chem-space Real DB (www.chem-space.com).

- Library Tagging: Requires tagging of libraries according to intended domaine (according to ACS subsections).

Small Changes:
- All molecules are visible in SVG with the option to copy SMILES.
- Basic info on each molecule is now available in the staging area.
- Formatting and other fixes.

Please do let us know what you think by response or fill out our survey:

https://www.surveymonkey.com/r/5L9TMNX

Future Releases:

- Advanced 2D and 3D fingerprint analytics and graphical representation.
- More enumeration and library building tools.
- Scoring and prioritization for purchasing fine chemicals.
- Density Functional Theory and solvation

Best regards,

Surveymonkey

ConstruQt Feedback

Take this survey powered by surveymonkey.com. Create your own surveys for free.

566 views12:49

Computational and Quantum Chemistry

Dear all,

The Brazilian Materials Research Society (B-MRS/ SBPMat) is promoting a series of webinars on research and teaching techniques and instruments, focused on Materials Science and Engineering and related areas.

Free of charge, the webinars will take place throughout the months of June, July and August this year, and will be given in Portuguese or English, depending on the webinar, by professionals from B-MRS partner companies, specialists in these techniques.

The online seminars will be held on the B-MRS Zoom platform and B-MRS Facebook.

Registration for all webinars is now open.

The list of all seminars, as well as instructions on how to participate, are available here: https://www.sbpmat.org.br/en/lives-webinars/.

We hope the program will be fruitful for you.
Best regards, B-MRS Team

579 views19:17

Computational and Quantum Chemistry

Physicists entangle 15 trillion hot atoms | Space
https://www.space.com/amp/physicists-entangle-15-trillion-hot-atoms.html

Space

Physicists entangle 15 trillion hot atoms | Space

Physicists set a new record by linking together a hot soup of 15 trillion atoms in a bizarre phenomenon called quantum entanglement.

507 views10:34

Computational and Quantum Chemistry

Machine Learning Cracks a Quirk of Quantum Chemistry
https://interestingengineering.com/machine-learning-has-cracked-a-quantum-chemistry-quirk

Interesting Engineering

Machine Learning Has Cracked a Quantum Chemistry Quirk

A new machine learning tool cracked a quantum chemistry quirk — calculating how much energy is needed to make or break a molecule with greater accuracy than usual methods.