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Computational and Quantum Chemistry

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A group dedicated to everything about theoretical and computational/quantum chemistry.
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Computational and Quantum Chemistry

Computational and Quantum Chemistry

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https://www.nature.com/articles/s41597-023-02477-5?utm_campaign=related_content&utm_source=HEALTH&utm_medium=communities

A Quantum-Chemical Bonding Database for Solid-State Materials

Scientific Data - A Quantum-Chemical Bonding Database for Solid-State Materials

1.34K views15:07

Computational and Quantum Chemistry

Demographics: why are you interested in computational/quantum chemistry?

Anonymous Poll

Academic Research

Industry/private company R&D

Personal improvement

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232 voters1.24K views23:44

Computational and Quantum Chemistry

Quantum computing for quantum chemistry: Are we simulating reality? - The Oxford Scientist
https://oxsci.org/quantum-computing-for-quantum-chemistry/

The Oxford Scientist

Quantum computing for quantum chemistry: Are we simulating reality? - The Oxford Scientist

Yao Zhao examines the role of quantum computing in quantum chemistry highlighting the challenges posed by hardware limitations.

1.3K views22:29

Computational and Quantum Chemistry

All Science journals will now do an AI-powered check for image fraud | Ars Technica
https://arstechnica.com/science/2024/01/all-science-journals-will-now-do-an-ai-powered-check-for-image-fraud/

All Science journals will now do an AI-powered check for image fraud

It will only catch the most blatant problems, but it's definitely overdue.

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1.33K views14:11

Computational and Quantum Chemistry

https://scitechdaily.com/10x-stronger-than-kevlar-amorphous-silicon-carbide-could-revolutionize-material-science/

10x Stronger Than Kevlar: Amorphous Silicon Carbide Could Revolutionize Material Science

A new material that doesn't just rival the strength of diamonds and graphene, but boasts a yield strength 10 times greater than Kevlar, renowned for its use in bulletproof vests. Researchers at Delft University of Technology, led by assistant professor Richard…

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1.57K views09:21

Computational and Quantum Chemistry

ONLINE MOLECULAR MODELING PLATFORM AND RESOURCES FOR ATOMISTIC CALCULATIONS
https://atomistica.online/

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1.53K views09:42

Computational and Quantum Chemistry

Full Interview with Niels Bohr

https://www.aip.org/history-programs/niels-bohr-library/oral-histories/4517-1

Niels Bohr - Session I

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1.4K views09:44

Computational and Quantum Chemistry

CP2K v2024.1 was released

# New Features
* Docs: Launch Sphinx-based manual
* TDDFPT: Pseudopotentials, GAPW, GPW, and forces
* RI-HFX for K-points (with gradients and ADMM)
* ADMM: input short cuts
* Long-range quantum computing (WF) in short-range DFT embedding
* Active space: Implement ERI calculation using half-transformed integrals
* GW: open-shell periodic GW
* G0W0/SOC: bandstructure, PDOS, local bandgap, periodic
* NNP: Helium-Solute for interaction
* Time-dependent Field for EMD

https://github.com/cp2k/cp2k/releases/tag/v2024.1

Release CP2K v2024.1 · cp2k/cp2k

New Features

Docs: Launch Sphinx-based manual (#2883)
TDDFPT: Pseudopotentials, GAPW, GPW, and forces (#2895, #2932 , #2940, #3011, #3110, #3122)
RI-HFX for K-points (with gradients and ADMM) (#...

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1.33K views11:45

Computational and Quantum Chemistry

https://www.livescience.com/physics-mathematics/is-it-possible-to-reach-absolute-zero

livescience.com

Is it possible to reach absolute zero?

To reach absolute zero, all of the particles within an object have to stop moving.

1.18K views09:59

Computational and Quantum Chemistry

🌟 Exciting News! Join the 10th Virtual Winter School for Computational Chemistry, Jan 29 - Feb 2, 2024. Explore computational and theoretical chemistry with global experts. Featuring top speakers, engaging workshops, and networking for early-career scientists. Free registration! A must-attend for anyone interested in #CompChem. Join us: https://winterschool.cc/ #VWSCC 📚

winterschool.cc

Virtual Winter School on Computational Chemistry - Home

Online congress discussing state of the art computational chemistry

2.02K views17:32

Computational and Quantum Chemistry

https://phys.org/news/2024-01-scientists-real-capture-ionization-subsequent.html

Scientists achieve real-time capture of ionization process and subsequent structural changes

Ions are everywhere, from our daily surroundings to the cosmic expanse. As common table salt (NaCl) dissolves into sodium (Na+) and chloride (Cl-) ions in water, it imparts a salty taste. Once absorbed ...

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1.16K views09:33

Computational and Quantum Chemistry

https://phys.org/news/2024-01-imaging-tiny-noble-gas-clusters.html

First direct imaging of tiny noble gas clusters at room temperature

For the first time, a research team has succeeded in stabilizing and directly imaging small clusters of noble gas atoms at room temperature. This achievement opens exciting possibilities for condensed ...

1.17K views08:50

Computational and Quantum Chemistry

https://www.earth.com/news/water-molecule-discovery-will-force-textbooks-to-be-rewritten/

Water molecule discovery is forcing textbooks to be rewritten - Earth.com

In a remarkable shift from conventional knowledge, a recent study reveals groundbreaking insights into the behavior of water molecules.

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1.15K views09:48

Computational and Quantum Chemistry

https://phys.org/news/2024-01-quantum-ping-pong-atoms-photon.html

'Quantum ping-pong': Two atoms can be made to bounce a single photon back and forth with high precision

Atoms can absorb and reemit light—this is an everyday phenomenon. In most cases, however, an atom emits a light particle in all possible directions—recapturing this photon is, therefore, quite hard.

1.32K views09:15

Computational and Quantum Chemistry

Forwarded from Computational and Quantum Chemistry

🌟 Exciting News! Join the 10th Virtual Winter School for Computational Chemistry, Jan 29 - Feb 2, 2024. Explore computational and theoretical chemistry with global experts. Featuring top speakers, engaging workshops, and networking for early-career scientists. Free registration! A must-attend for anyone interested in #CompChem. Join us: https://winterschool.cc/ #VWSCC 📚

winterschool.cc

Virtual Winter School on Computational Chemistry - Home

Online congress discussing state of the art computational chemistry

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1.08K views16:26

Computational and Quantum Chemistry

https://thedebrief.org/scientists-successfully-trap-individual-krypton-atoms-to-create-the-first-ever-one-dimensional-gas/

Scientists Successfully Trap Individual Krypton Atoms to Create the First-Ever One-Dimensional Gas - The Debrief

For the first time ever, researchers have successfully trapped individual atoms of krypton to create a one-dimensional gas.

1.16K views09:25

Computational and Quantum Chemistry

https://phys.org/news/2024-01-scientists-secrets-aromatic-molecules-interaction.html

Scientists unlock secrets of aromatic molecules' interaction with gold

A research team led by Prof. Yang Liangbao from Hefei Institutes of Physical Science, Chinese Academy of Sciences (CAS), has observed the interactions between aromatic molecules and Au surfaces on a single ...

1.22K views09:23

Computational and Quantum Chemistry

New simulation tool advances molecular modeling of biomolecular condensates
https://phys.org/news/2024-01-simulation-tool-advances-molecular-biomolecular.html

New simulation tool advances molecular modeling of biomolecular condensates

A University of Massachusetts Amherst team has made a major advance toward modeling and understanding how intrinsically disordered proteins (IDPs) undergo spontaneous phase separation, an important mechanism ...

1.26K views14:50

Computational and Quantum Chemistry

Machine Learning Machinery for Quantum Chemistry | by Nicolas Renaud | Dec, 2023 | Netherlands eScience Center
https://blog.esciencecenter.nl/machine-learning-machinery-for-quantum-chemistry-e6c497368e7d

Machine Learning Machinery for Quantum Chemistry

Machine learning techniques are impacting all areas of science, and molecular simulations are not spared. This blog post shows how to make…

1.12K views16:24

Computational and Quantum Chemistry

https://www.chemistryworld.com/news/how-a-new-carbon-allotrope-could-change-the-definition-of-aromaticity/4018823.article

Chemistry World

How a new carbon allotrope could change the definition of aromaticity

New experiments are uncovering the secrets of cyclocarbons- molecular forms of pure carbon that had eluded chemists for decades

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1.22K views09:31

Computational and Quantum Chemistry

https://phys.org/news/2024-01-team-precise-heaviest-atoms.html

Team accomplishes precise measurements of the heaviest atoms

An international research team has successfully conducted ultra-precise X-ray spectroscopic measurements of helium-like uranium. The team, which includes researchers from Friedrich Schiller University ...

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1.19K views09:43