Computational and Quantum Chemistry pinned «Are you interested in videos related to computational chemistry appearing in the channel?»
Hello! We are starting today a small series on Spectroscopy. This is a large subject because, of course, there is a large amount of spectra that you can work with. In the next days, we'll try to share what is new, useful and relevant.
In my personal work I have spent a lot of time trying to get TD-DFT right and search for the right functional is a lot of trouble, so this paper from 19 Feb. 2020 is really something to keep.
In my personal work I have spent a lot of time trying to get TD-DFT right and search for the right functional is a lot of trouble, so this paper from 19 Feb. 2020 is really something to keep.
10.1002@jcc.26170.pdf
1.3 MB
Double hybrids and time‐dependent density functional theory: An implementation and benchmark on charge transfer excited states
Quantum chemistry and spectroscopy by Engel T.pdf
9.7 MB
Thomas Engel - Quantum Chemistry and Spectroscopy (3rd Edition)
Physicists Have Filmed The Moment an Atom Undergoes a Quantum Measurement
https://www.sciencealert.com/physicists-filmed-the-moment-an-atom-undergoes-a-quantum-measurement
https://www.sciencealert.com/physicists-filmed-the-moment-an-atom-undergoes-a-quantum-measurement
ScienceAlert
Physicists Have Filmed The Moment an Atom Undergoes a Quantum Measurement
Before it's observed, an electron is a hot mess of possibility. Just like the metaphorical Schrödinger's cat, it's only once we lift the lid from its metaphorical box and take a good, close look that an electron settles on a clear position around
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Dr. Stefaan Cottenier - Density-Functional Theory (DFT) : three non-technical explanations
After 90 years, scientists reveal the structure of benzene
https://phys.org/news/2020-03-years-scientists-reveal-benzene.html
https://phys.org/news/2020-03-years-scientists-reveal-benzene.html
phys.org
After 90 years, scientists reveal the structure of benzene
One of the fundamental mysteries of chemistry has been solved by a collaboration between Exciton Science, UNSW and CSIRO – and the result may have implications for future designs of solar cells, organic ...
NWChem 7.0 officialy released
The new version of NWChem is ready to roll: https://github.com/nwchemgit/nwchem/releases/tag/v7.0.0-release
The release notes are here: https://raw.githubusercontent.com/nwchemgit/nwchem/release-7-0-0/release.notes.7.0.0
The new version of NWChem is ready to roll: https://github.com/nwchemgit/nwchem/releases/tag/v7.0.0-release
The release notes are here: https://raw.githubusercontent.com/nwchemgit/nwchem/release-7-0-0/release.notes.7.0.0
GitHub
nwchemgit/nwchem
NWChem: Open Source High-Performance Computational Chemistry - nwchemgit/nwchem
Fox News: Engineers crack 58-year-old enigma, make quantum breakthrough.
https://www.foxnews.com/tech/engineers-crack-58-year-old-enigma-make-quantum-breakthrough
https://www.foxnews.com/tech/engineers-crack-58-year-old-enigma-make-quantum-breakthrough
Fox News
Engineers crack 58-year-old enigma, make quantum breakthrough
A team of engineers in Australia has cracked a problem that has stood for more than half a century.
Molecular Modeling of Inorganic Compounds.pdf
3.6 MB
Molecular Modeling
of Inorganic Compounds
of Inorganic Compounds
Computational Chemistry of Solid State Materials.pdf
6.1 MB
Computational Chemistry of Solid State Materials
The_Linear_Algebra_Survival_Guide_Illustrated_with_Mathematica.pdf
10.2 MB
I always prefer python, but Mathematica can be fun too. And since we need lots of linear algebra in computational chemistry...
New type of bond is the first to defy actinide contraction trend | Research | Chemistry World
https://www.chemistryworld.com/news/new-type-of-bond-is-the-first-to-defy-actinide-contraction-trend/4011407.article
https://www.chemistryworld.com/news/new-type-of-bond-is-the-first-to-defy-actinide-contraction-trend/4011407.article
Chemistry World
New type of bond is the first to defy actinide contraction trend
Bonds discovered in metallacycles are unique to the 5f elements
Chemists create new artificial enzyme: The triple-stranded molecule may help put chemistry's holy grail in reach -- ScienceDaily
https://www.sciencedaily.com/releases/2020/03/200310164752.htm
https://www.sciencedaily.com/releases/2020/03/200310164752.htm
ScienceDaily
Chemists create new artificial enzyme
Computational chemists have created a novel, synthetic, three-stranded molecule that functions just like a natural metalloenzyme, or an enzyme that contains metal ions.
https://1drv.ms/u/s!AscFK8cOesFhhKFo4xBGpvgJbrvHjQ?e=o8ZA8c
Gaussian 09d For Windows and Linux
Gaussian 09d For Windows and Linux
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Store photos and docs online. Access them from any PC, Mac or phone. Create and work together on Word, Excel or PowerPoint documents.
Technique reveals how crystals form on surfaces
https://phys.org/news/2020-04-technique-reveals-crystals-surfaces.amp
https://phys.org/news/2020-04-technique-reveals-crystals-surfaces.amp
phys.org
Technique reveals how crystals form on surfaces
The process of crystallization, in which atoms or molecules line up in orderly arrays like soldiers in formation, is the basis for many of the materials that define modern life, including the silicon ...