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11 - Shengfa Ye - Correlation of Electronic Structure with Reactivity
Pressure used to define relationship between atomic radii and electronegativity | Research | Chemistry World
https://www.chemistryworld.com/news/pressure-used-to-define-relationship-between-atomic-radii-and-electronegativity/4013252.article
https://www.chemistryworld.com/news/pressure-used-to-define-relationship-between-atomic-radii-and-electronegativity/4013252.article
Chemistry World
Pressure used to define relationship between atomic radii and ...
Analysis of electronic state transitions uncovers long-sought connection between key chemical concepts
3D microscopy and deep learning reveal the heterogeneity of crown-like structure microenvironments in intact adipose tissue | Science Advances
https://advances.sciencemag.org/content/7/8/eabe2480.full
https://advances.sciencemag.org/content/7/8/eabe2480.full
Science Advances
3D microscopy and deep learning reveal the heterogeneity of crown-like structure microenvironments in intact adipose tissue
3D microscopy and deep learning classify adipose tissue immune microenvironments associated with obesity comorbidities.
Version 6.4 of the new semi-epirical method XTB2 was just released
XTB can perform calculations on systems with 1000s of atoms at almost no computational cost.
Get the release here: https://github.com/grimme-lab/xtb
XTB can perform calculations on systems with 1000s of atoms at almost no computational cost.
Get the release here: https://github.com/grimme-lab/xtb
GitHub
GitHub - grimme-lab/xtb: Semiempirical Extended Tight-Binding Program Package
Semiempirical Extended Tight-Binding Program Package - grimme-lab/xtb
Excited States and Photochemistry of Organic Molecules.pdf
27.1 MB
Excited States and Photochemistry of Organic Molecules
We are happy to invite you to a free webinar: Teaching Computational Chemistry with SCIGRESS.
Date: 04 March 2021
Time: 11:00AM CET
Duration: 1h
During the meeting we will show you, how to use SCIGRESS to perform productive and interesting classes for your students. Here you have the link to the webinar:
https://meet.google.com/fxg-hgsj-gnn
We hope to see you at the workshop!
Fujitsu Computational Chemistry Group
Date: 04 March 2021
Time: 11:00AM CET
Duration: 1h
During the meeting we will show you, how to use SCIGRESS to perform productive and interesting classes for your students. Here you have the link to the webinar:
https://meet.google.com/fxg-hgsj-gnn
We hope to see you at the workshop!
Fujitsu Computational Chemistry Group
Google
Real-time meetings by Google. Using your browser, share your video, desktop, and presentations with teammates and customers.
What are you major interests (here in the group)?
Anonymous Poll
31%
Ask questions/get in touch
55%
Ebooks
37%
Events
39%
News
62%
Software (to download)
29%
Videos
A quantum computer just solved a decades-old problem three million times faster than a classical computer | ZDNet
https://www.zdnet.com/article/a-quantum-computer-just-solved-a-decades-old-problem-three-million-times-faster-than-a-classical-computer/
https://www.zdnet.com/article/a-quantum-computer-just-solved-a-decades-old-problem-three-million-times-faster-than-a-classical-computer/
ZDNET
A quantum computer just solved a decades-old problem three million times faster than a classical computer
Using a method called quantum annealing, D-Wave's researchers demonstrated that a quantum computational advantage could be achieved over classical means.
YouTube channels that computational chemists love
I'll share my 4 favorite channels in the comments here. Share yours too!
I'll share my 4 favorite channels in the comments here. Share yours too!
Free webinar: Identifying Human Protein Targets for COVID-19 Treatment
You are invited to a free webinar hosted by Collaborative Drug Discovery on March 18. UCSF professors Brian Shoichet and Nevan Krogan will discuss their work in mapping out virus-human protein interactions, and the subsequent identification of known drugs that exhibit antiviral activities by targeting human proteins. More information in the link below.
Identifying Human Protein Targets for COVID-19 Treatment
March 18th at 9AM (PT), 12-noon (ET) and 16:00 (GMT)
https://info.collaborativedrug.com/2021-q1-scientific-webinar
You are invited to a free webinar hosted by Collaborative Drug Discovery on March 18. UCSF professors Brian Shoichet and Nevan Krogan will discuss their work in mapping out virus-human protein interactions, and the subsequent identification of known drugs that exhibit antiviral activities by targeting human proteins. More information in the link below.
Identifying Human Protein Targets for COVID-19 Treatment
March 18th at 9AM (PT), 12-noon (ET) and 16:00 (GMT)
https://info.collaborativedrug.com/2021-q1-scientific-webinar
What is your favorite 2D molecule drawing tool?
ChemDoodle is probably one of the best available. It is not free, but the price is extremely cheap, lots of features and the support team is responsive and friendly.
https://www.chemdoodle.com/
ChemDoodle is probably one of the best available. It is not free, but the price is extremely cheap, lots of features and the support team is responsive and friendly.
https://www.chemdoodle.com/
Chemdoodle
ChemDoodle | Chemical Drawing Software
Chemical drawing and publishing software for Windows, macOS and Linux. Affordable and used by thousands of scientists around the world. Free trial available for immediate download.
Symmetry and group theory in chemistry.pdf
17.6 MB
Symmetry and group theory in chemistry
Computational_Chemistry_Introduction_to_the_Theory_and_Applications.pdf
13.8 MB
Computational Chemistry Introduction to the Theory and Applications of Molecular and Quantum Mechanics
Multi-Component Molecular Orbital Theory.pdf
1.4 MB
Multi-Component Molecular Orbital Theory
Clocking the Movement of Electrons Inside an Atom – Down to a Millionth of a Billionth of a Second – SciTechDaily
https://scitechdaily.com/clocking-the-movement-of-electrons-inside-an-atom-down-to-a-millionth-of-a-billionth-of-a-second/amp/
https://scitechdaily.com/clocking-the-movement-of-electrons-inside-an-atom-down-to-a-millionth-of-a-billionth-of-a-second/amp/
SciTechDaily
Clocking the Movement of Electrons Inside an Atom – Down to a Millionth of a Billionth of a Second
Scientists get dramatically better resolution at X-ray free-electron lasers with a new technique. Intense, ultrashort X-ray pulses from hard X-ray free-electron lasers (XFELs) can capture images of biological structures down to the atomic scale and shed light…
Software PACKMOL
- Initial configurations for Molecular Dynamics Simulations by packing optimization -
http://leandro.iqm.unicamp.br/m3g/packmol/download.shtml
- Initial configurations for Molecular Dynamics Simulations by packing optimization -
http://leandro.iqm.unicamp.br/m3g/packmol/download.shtml
What is your highest education (academic degree)?
Anonymous Poll
27%
Doctoral Degree
40%
Master's Degree
25%
Bachelor's Degree
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High School
2%
Other
Remember that Sci-Hub is on Telegram too. If you want to download most papers (and even some books) just add the @scihubot and enjoy.