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
6%
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.
The_Quantum_Cookbook_Mathematical_Recipes_for_the_Foundations_of.pdf
8.4 MB
The Quantum Cookbook: Mathematical Recipes for the Foundations of Quantum Mechanics
Mathematics_for_Quantum_Mechanics_An_Introductory_Survey_of_Operators.pdf
5.6 MB
Mathematics for Quantum Mechanics: An Introductory Survey of Operators, Eigenvalues, and Linear Vector Spaces
Mathematics for Quantum Mechanics - Martin Laforest.pdf
4.6 MB
Mathematics for Quantum Mechanics - Martin Laforest
Atomic nuclei go for a quantum swing – Physics World
https://physicsworld.com/a/atomic-nuclei-go-for-a-quantum-swing/
https://physicsworld.com/a/atomic-nuclei-go-for-a-quantum-swing/
Physics World
Atomic nuclei go for a quantum swing
Precisely controlling nuclear excitations could aid the development of ultraprecise clocks as well as batteries that can store huge amounts of energy
Automated chemistry sets new pace for materials discovery
https://phys.org/news/2021-03-automated-chemistry-pace-materials-discovery.html
https://phys.org/news/2021-03-automated-chemistry-pace-materials-discovery.html
phys.org
Automated chemistry sets new pace for materials discovery
Researchers at the Department of Energy's Oak Ridge National Laboratory and the University of Tennessee are automating the search for new materials to advance solar energy technologies.
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.