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
Reactor System Allows Visualizing Chemical Reactions in Real-Time [Video]
https://scitechdaily.com/reactor-system-allows-visualizing-chemical-reactions-in-real-time-video/
https://scitechdaily.com/reactor-system-allows-visualizing-chemical-reactions-in-real-time-video/
SciTechDaily
Reactor System Allows Visualizing Chemical Reactions in Real-Time [Video]
Researchers at EPFL have developed a reactor system and an analysis method that has allowed them to observe the real-time production of synthetic natural gas from CO2 and H2 for the first time. Infrared (IR) thermography is used to determine the temperature…
What are the challenges and solutions in theoretical chemistry?
https://www.scitecheuropa.eu/theoretical-chemistry/90124/
https://www.scitecheuropa.eu/theoretical-chemistry/90124/
A dance of two atoms reveals chemical bonds forming and breaking | Science News
https://www.sciencenews.org/article/dance-two-atoms-reveals-chemical-bonds-forming-breaking
https://www.sciencenews.org/article/dance-two-atoms-reveals-chemical-bonds-forming-breaking
Science News
A dance of two atoms reveals chemical bonds forming and breaking
Two rhenium atoms approach and retreat from one another in an electron microscope video.
Largest molecular wheel ever made pushes limits of aromaticity rules | Research | Chemistry World
https://www.chemistryworld.com/news/largest-molecular-wheel-ever-made-pushes-limits-of-aromaticity-rules/4011060.article
https://www.chemistryworld.com/news/largest-molecular-wheel-ever-made-pushes-limits-of-aromaticity-rules/4011060.article
Chemistry World
Largest molecular wheel ever made pushes limits of aromaticity rules
Giant, 162 π-electron aromatic ring shows that we haven't reached the upper limit of Hückel's rule yet
Reimagining of Schrödinger’s cat breaks quantum mechanics — and stumps physicists
https://www.nature.com/articles/d41586-018-06749-8
https://www.nature.com/articles/d41586-018-06749-8
Nature
Reimagining of Schrödinger’s cat breaks quantum mechanics — and stumps physicists
In a multi-‘cat’ experiment, the textbook interpretation of quantum theory seems to lead to contradictory pictures of reality, physicists claim.
Venera_Khoromskaia_Boris_Khoroms.pdf
29.7 MB
Venera Khoromskaia, Boris N. Khoromskij - Tensor Numerical Methods in Quantum Chemistry
Density functional theory error discovered
https://cen.acs.org/physical-chemistry/computational-chemistry/Density-functional-theory-error-discovered/97/web/2019/07
https://cen.acs.org/physical-chemistry/computational-chemistry/Density-functional-theory-error-discovered/97/web/2019/07
Chemical & Engineering News
Density functional theory error discovered
Free energy results can vary significantly with the computational method, but a simple fix reduces errors