What is your favorite software? (if other, then you care to comment?)
Anonymous Poll
47%
Gaussian
10%
Orca
5%
GAMESS
2%
CP2K
1%
Siesta
9%
Quantum espresso
10%
Vasp
2%
Q-Chem
9%
Gromacs
6%
Other
Understanding_Organometallic_Reaction_Mechanisms_and_Catalysis_Computational.pdf
4.5 MB
Understanding Organometallic Reaction Mechanisms and Catalysis - Computational and Experimental Tools
Software makes hand-drawn chemical structures machine readable
https://cen.acs.org/physical-chemistry/computational-chemistry/Software-makes-hand-drawn-chemical/99/i9
https://cen.acs.org/physical-chemistry/computational-chemistry/Software-makes-hand-drawn-chemical/99/i9
Chemical & Engineering News
Software makes hand-drawn chemical structures machine readable
Machine-learning tool recognizes molecules 3 times out of 4
***Elk version 7.1.14 has just been released***
This release improves the speed and memory footprint of the code, and is partly accomplished by switching some floating-point arithmetic in the second-variational step to single-precision.
We will continue this strategy to other parts of the code, in particular TDDFT and the ultra long-range method.
There are also bug fixes for the electron-phonon mean-field method. The spin density wave in bcc-Cr has been included as an example of the ultra long-range ansatz.
Best wishes,
Kay Dewhurst, Sangeeta Sharma, Lars Nordström, Francesco Cricchio, Oscar
Grånäs and Hardy Gross
https://sourceforge.net/projects/elk/
This release improves the speed and memory footprint of the code, and is partly accomplished by switching some floating-point arithmetic in the second-variational step to single-precision.
We will continue this strategy to other parts of the code, in particular TDDFT and the ultra long-range method.
There are also bug fixes for the electron-phonon mean-field method. The spin density wave in bcc-Cr has been included as an example of the ultra long-range ansatz.
Best wishes,
Kay Dewhurst, Sangeeta Sharma, Lars Nordström, Francesco Cricchio, Oscar
Grånäs and Hardy Gross
https://sourceforge.net/projects/elk/
SourceForge
Elk
Download Elk for free. An all-electron full-potential linearised augmented-planewave (FP-LAPW) code. Designed to be as developer friendly as possible so that new developments in the field of density functional theory (DFT) can be added quickly and reliably.
How Quantum Computing Could Remake Chemistry - Scientific American
https://www.scientificamerican.com/article/how-quantum-computing-could-remake-chemistry/
https://www.scientificamerican.com/article/how-quantum-computing-could-remake-chemistry/
Scientific American
How Quantum Computing Could Remake Chemistry
It will bring molecular modeling to a new level of accuracy, reducing researchers’ reliance on serendipity
Researchers enhance quantum machine learning algorithms
https://phys.org/news/2021-03-quantum-machine-algorithms.html
https://phys.org/news/2021-03-quantum-machine-algorithms.html
phys.org
Researchers enhance quantum machine learning algorithms
A Florida State University professor's research could help quantum computing fulfill its promise as a powerful computational tool.
Machine Learning for Virtually Unlimited Solar Cell Experiments – SciTechDaily
https://scitechdaily.com/machine-learning-for-virtually-unlimited-solar-cell-experiments/
https://scitechdaily.com/machine-learning-for-virtually-unlimited-solar-cell-experiments/
SciTechDaily
Machine Learning for Virtually Unlimited Solar Cell Experiments
Researchers at Osaka University use machine learning to design and virtually test molecules for organic solar cells, which can lead to higher efficiency functional materials for renewable energy applications. Osaka University researchers employed machine…
Why does DNA spontaneously mutate? Quantum physics might explain. | Live Science
https://www.livescience.com/quantum-physics-dna-mutations.html
https://www.livescience.com/quantum-physics-dna-mutations.html
livescience.com
Why does DNA spontaneously mutate? Quantum physics might explain.
Quantum mechanics, which rules the world of the teensy-tiny, may help explain why genetic mutations spontaneously crop up in DNA as it makes copies of itself, a recent study suggests.
Ultracold atoms permit direct observation of quasiparticle dynamics – Physics World
https://physicsworld.com/a/ultracold-atoms-permit-direct-observation-of-quasiparticle-dynamics/
https://physicsworld.com/a/ultracold-atoms-permit-direct-observation-of-quasiparticle-dynamics/
Physics World
Ultracold atoms permit direct observation of quasiparticle dynamics
Physicists witness the formation and subsequent non-equilibrium dynamics of a quasiparticle in an ultracold atomic gas
Quantum Bio·Inorganic Chemistry Society
The QBtopIC series is a new activity of the QBIC Society (www.qbicsoc.org). In these panel meetings, a discussion leader speaks with a number of invited experts on a topic that is of interest to the wider QBIC community and takes questions from the audience.
How to participate
Each meeting starts with a general introduction of the topic by the discussion leader, followed by short statements by the invited experts to highlight specific aspects. The remainder of the meeting is intended as a general discussion between the panel members with questions from the audience. In total the QBtopIC discussions should take 60-90 minutes.
You can put forward your questions or comments in the following ways:
– before the session as an e-mail to the discussion leader
– during the session through Twitter with the hashtag #QBtopIC #question
– during the session through the Zoom chat function
The QBIC Society plans to organise QBtopIC meetings on a monthly basis. If you have a topic in mind or an expert you would like to hear, please contact Vera Krewald via e-mail.
https://docs.google.com/forms/d/e/1FAIpQLSc6wi64fphlVLyo_L_3abUUMTkwOBmN8vPYCsfsUBKKZgrl-w/viewform
The QBtopIC series is a new activity of the QBIC Society (www.qbicsoc.org). In these panel meetings, a discussion leader speaks with a number of invited experts on a topic that is of interest to the wider QBIC community and takes questions from the audience.
How to participate
Each meeting starts with a general introduction of the topic by the discussion leader, followed by short statements by the invited experts to highlight specific aspects. The remainder of the meeting is intended as a general discussion between the panel members with questions from the audience. In total the QBtopIC discussions should take 60-90 minutes.
You can put forward your questions or comments in the following ways:
– before the session as an e-mail to the discussion leader
– during the session through Twitter with the hashtag #QBtopIC #question
– during the session through the Zoom chat function
The QBIC Society plans to organise QBtopIC meetings on a monthly basis. If you have a topic in mind or an expert you would like to hear, please contact Vera Krewald via e-mail.
https://docs.google.com/forms/d/e/1FAIpQLSc6wi64fphlVLyo_L_3abUUMTkwOBmN8vPYCsfsUBKKZgrl-w/viewform
Google Docs
QBtopIC Series
The QBtopIC series is a new activity of the QBIC Society (www.qbicsoc.org). In these panel meetings, a discussion leader speaks with a number of invited experts on a topic that is of interest to the wider QBIC community and takes questions from the audience.…
Research finds surprising electron interaction in 'magic-angle' graphene
https://phys.org/news/2021-03-electron-interaction-magic-angle-graphene.html
https://phys.org/news/2021-03-electron-interaction-magic-angle-graphene.html
phys.org
Research finds surprising electron interaction in 'magic-angle' graphene
In 2018, physicists showed that something interesting happens when two sheets of the nanomaterial graphene are placed on top of each other. When one layer is rotated to a "magic angle" of around 1.1 degrees ...
The_Feynman_Lectures_on_Physics_Quantum_Mechanics_by_Richard_P_Feynman.pdf
8.3 MB
The Feynman Lectures on Physics: Quantum Mechanics
Do you know how to code?
Anonymous Poll
35%
Yes
59%
No, but I want to code
6%
No and I don't want to code
Catalytic hydrogenation of carbon dioxide to methanol
https://phys.org/news/2021-03-catalytic-hydrogenation-carbon-dioxide-methanol.html
https://phys.org/news/2021-03-catalytic-hydrogenation-carbon-dioxide-methanol.html
phys.org
Catalytic hydrogenation of carbon dioxide to methanol
Efficient conversion of CO2 is strategically significant for alleviating the energy crisis and achieving the goal of carbon neutrality. One promising conversion route is the hydrogenation of CO2 to methanol ...
Mathematicians Inch Closer to Matrix Multiplication Goal | Quanta Magazine
https://www.quantamagazine.org/mathematicians-inch-closer-to-matrix-multiplication-goal-20210323
https://www.quantamagazine.org/mathematicians-inch-closer-to-matrix-multiplication-goal-20210323
Quanta Magazine
Matrix Multiplication Inches Closer to Mythic Goal
A recent paper set the fastest record for multiplying two matrices. But it also marks the end of the line for a method researchers have relied on for decades to make improvements.
An atom shuffles its electrons at ultrahigh speed — and is caught in the act : Research Highlights
https://www.nature.com/articles/d41586-021-00773-x
https://www.nature.com/articles/d41586-021-00773-x
Nature
An atom shuffles its electrons at ultrahigh speed — and is caught in the act
Scientists capture the movement of electrons in a xenon atom, a phenomenon that lasts for a fraction of one-billionth of a second.
The new semi-empirical method GFN2-xTB by Grimme is a revolution on quantum chemistry calculations. It works for transition metals and representative elements as well. It can perform molecular dynamics, optimizations, vibrational analysis and works with or without periodic boundary conditions.
It is free and easy to install.
Get the software here: https://github.com/grimme-lab/xtb
And read the documentation here: https://xtb-docs.readthedocs.io/en/latest/contents.html
It is free and easy to install.
Get the software here: https://github.com/grimme-lab/xtb
And read the documentation here: https://xtb-docs.readthedocs.io/en/latest/contents.html
GitHub
GitHub - grimme-lab/xtb: Semiempirical Extended Tight-Binding Program Package
Semiempirical Extended Tight-Binding Program Package - grimme-lab/xtb