Tomorrow I'll publish a selection of 20 seminal and historic papers that where part of the comemorative edition: Celebrating 50 years of the International Journal of Quantum Chemistry
Stay tuned! 😉
Stay tuned! 😉
https://1drv.ms/u/s!AscFK8cOesFhhu41Mfx1WvlCS8WW-Q?e=Lu2eOa
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20 Quantum chemistry seminal papers 👆
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20 Quantum chemistry seminal papers 👆
Live
50 Years
Folder
https://1drv.ms/u/s!AscFK8cOesFhgdBdAgd_D61IJ6CibQ?e=UcTEru
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ChemDraw Ultra for windows with serial key included 👆
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ChemDraw Ultra for windows with serial key included 👆
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Microsoft OneDrive - Access files anywhere. Create docs with free Office Online.
Store photos and docs online. Access them from any PC, Mac or phone. Create and work together on Word, Excel or PowerPoint documents.
With ultracold chemistry, researchers get a first look at exactly what happens during a chemical reaction
https://m.phys.org/news/2019-11-ultracold-chemistry-chemical-reaction.html
https://m.phys.org/news/2019-11-ultracold-chemistry-chemical-reaction.html
phys.org
With ultracold chemistry, researchers get a first look at exactly what happens during a chemical reaction
The coldest chemical reaction in the known universe took place in what appears to be a chaotic mess of lasers. The appearance deceives: Deep within that painstakingly organized chaos, in temperatures ...
Predicting molecular bond energy by artificial intelligence | EurekAlert! Science News
https://eurekalert.org/pub_releases/2019-11/scp-pmb112819.php
https://eurekalert.org/pub_releases/2019-11/scp-pmb112819.php
EurekAlert!
Predicting molecular bond energy by artificial intelligence
Theoretical prediction of molecular bond energy is of key importance for understanding molecular properties. Herein, neural networks are employed to predict the molecular bond energies. In addition, the combination of artificial intelligence and theoretical…
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A new view for glasses
https://m.phys.org/news/2019-12-view-glasses.html
https://m.phys.org/news/2019-12-view-glasses.html
phys.org
A new view for glasses
Researchers at the University of Tokyo introduced a new physical model that predicts the dynamics of glassy materials based solely on their local degree of atomic structural order. Using computer simulations, ...
Scientists Invent Way to See Fastest Motions of Electrons That Drive Chemistry for the First Time
https://scitechdaily.com/scientists-invent-way-to-see-fastest-motions-of-electrons-that-drive-chemistry-for-the-first-time/
https://scitechdaily.com/scientists-invent-way-to-see-fastest-motions-of-electrons-that-drive-chemistry-for-the-first-time/
SciTechDaily
Scientists Invent Way to See Fastest Motions of Electrons That Drive Chemistry for the First Time
Scientists invent a way to see attosecond electron motions with an X-ray laser. Called XLEAP, the new method developed by SLAC will provide sharp views of electrons in chemical processes that take place in billionths of a billionth of a second and drive crucial…
Heat energy leaps through empty space, thanks to quantum weirdness
https://m.phys.org/news/2019-12-energy-space-quantum-weirdness.html
https://m.phys.org/news/2019-12-energy-space-quantum-weirdness.html
phys.org
Heat energy leaps through empty space, thanks to quantum weirdness
If you use a vacuum-insulated thermos to help keep your coffee hot, you may know it's a good insulator because heat energy has a hard time moving through empty space. Vibrations of atoms or molecules, ...
Rude paper reviews are pervasive and sometimes harmful, study finds | Science | AAAS
https://www.sciencemag.org/news/2019/12/rude-paper-reviews-are-pervasive-and-sometimes-harmful-study-finds
https://www.sciencemag.org/news/2019/12/rude-paper-reviews-are-pervasive-and-sometimes-harmful-study-finds
Science
Rude paper reviews are pervasive and sometimes harmful, study finds
Researchers of color particularly vulnerable to “unprofessional” comments
Surfing the Potential Energy Surface – Automatic Reaction Analytics with Quantum Chemistry – ChemAlive
https://www.chemalive.com/2019/05/22/surfing-the-potential-energy-surface-automatic-reaction-analytics-with-quantum-chemistry/
https://www.chemalive.com/2019/05/22/surfing-the-potential-energy-surface-automatic-reaction-analytics-with-quantum-chemistry/
The (Imaginary) Numbers at the Edge of Reality | Quanta Magazine
https://www.quantamagazine.org/the-imaginary-numbers-at-the-edge-of-reality-20181025/
https://www.quantamagazine.org/the-imaginary-numbers-at-the-edge-of-reality-20181025/
Quanta Magazine
The (Imaginary) Numbers at the Edge of Reality | Quanta Magazine
Odd enough to potentially model the strangeness of the physical world, complex numbers with “imaginary” components are rooted in the familiar.
Quantum Simulation Is Pushing Forward Rapidly. "It's Fun To Watch"
https://quantumbusiness.org/what-is-quantum-computing-really-good-for-today-written-by/
https://quantumbusiness.org/what-is-quantum-computing-really-good-for-today-written-by/
Researchers report MRI on the atomic scale
https://m.phys.org/news/2019-12-mri-atomic-scale.html
https://m.phys.org/news/2019-12-mri-atomic-scale.html
phys.org
Researchers report MRI on the atomic scale
Researchers at QuTech, a collaboration of TU Delft and TNO, have developed a new magnetic quantum sensing technology that can image samples with atomic-scale resolution. It opens the door towards imaging ...
Mind-Bending Quantum Experiment Puts 2,000 Atoms in Two Places at the Same Time | Live Science
https://www.livescience.com/2000-atoms-in-two-places-at-once.html
https://www.livescience.com/2000-atoms-in-two-places-at-once.html
Live Science
2,000 Atoms Exist in Two Places at Once in Unprecedented Quantum Experiment
The new experiment demonstrated a bizarre quantum effect from the double-slit experiment at an unprecedented scale.
Did British Scientists Create Quantum-Entangled Bacteria Without Realizing It? | Live Science
https://www.livescience.com/amp/64085-quantum-bacteria.html
https://www.livescience.com/amp/64085-quantum-bacteria.html
livescience.com
Schrödinger's Bacteria? Physics Experiment Leads to 1st Entanglement of Living Organisms
A lot of scientists think that major quantum effects like entanglement, in which particles separated by vast distances mysteriously link up their states, shouldn't work for living things. But a new paper argues that it already has — that scientists in 2016…
Yeah! I'm happy to share that CP2K 7.1 wass released with great new features.
SIRIUS: Plane Wave module with GPU support, see also this tutorial for Quantum ESPRESSO users.
xTB: Tight-binding module based on doi:10.1021/acs.jctc.7b00118.
RPA / GW / MP2: migrated to DBCSR tensors.
HELIUM: New canonical worm algorithm based on doi:10.1103/PhysRevE.74.036701.
XAS_TDP: X-ray absorption spectra simulations using linear-response TDDFT.
NEGF: Contact-specific temperature, correct shift and scale factors.
S-ALMO: Major refactoring, added wide variety of options.
CDFT: Cleanup and bug fixing.
FPGA interface for pw FFT.
Updated libraries: DBCSR, ELPA, libint, libxc, libxsmm.
Development moved from SVN to Git.
https://github.com/cp2k/cp2k/releases/tag/v7.1.0
SIRIUS: Plane Wave module with GPU support, see also this tutorial for Quantum ESPRESSO users.
xTB: Tight-binding module based on doi:10.1021/acs.jctc.7b00118.
RPA / GW / MP2: migrated to DBCSR tensors.
HELIUM: New canonical worm algorithm based on doi:10.1103/PhysRevE.74.036701.
XAS_TDP: X-ray absorption spectra simulations using linear-response TDDFT.
NEGF: Contact-specific temperature, correct shift and scale factors.
S-ALMO: Major refactoring, added wide variety of options.
CDFT: Cleanup and bug fixing.
FPGA interface for pw FFT.
Updated libraries: DBCSR, ELPA, libint, libxc, libxsmm.
Development moved from SVN to Git.
https://github.com/cp2k/cp2k/releases/tag/v7.1.0
GitHub
cp2k/cp2k
Quantum chemistry and solid state physics software package - cp2k/cp2k
New Insights Into Old Chemical Concepts Using DFT - Advanced Science News
https://www.advancedsciencenews.com/new-insights-into-old-chemical-concepts-using-dft/
https://www.advancedsciencenews.com/new-insights-into-old-chemical-concepts-using-dft/
Advanced Science News
New Insights Into Old Chemical Concepts Using DFT - Advanced Science News
Recent progress in density functional theory provide new insights for chemical concepts like electrophilicity, nucleophilicity, regioselectivity, stereoselectivity, and more.
Machine learning could reveal graphene oxide’s real structure – Physics World
https://physicsworld.com/a/machine-learning-could-reveal-graphene-oxides-real-structure/
https://physicsworld.com/a/machine-learning-could-reveal-graphene-oxides-real-structure/
Physics World
Machine learning could reveal graphene oxide’s real structure
More than 20,000 possible structure candidates are used to find truly representative models
[Siddiqui,_Shabnam]_Quantum_mechanics_a_simplified_approach.pdf
4 MB
Quantum Mechanics - A Simplified Approach