Computational and Quantum Chemistry – Telegram
Computational and Quantum Chemistry
@CompChemGroup
4K subscribers
48 photos
100 videos
177 files
1.6K links
A group dedicated to everything about theoretical and computational/quantum chemistry.
Please, write in English only. Keep on-topic. Be respectful always.
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Computational and Quantum Chemistry
4K subscribers
Computational and Quantum Chemistry
https://phys.org/news/2023-12-advanced-tool-quantum-materials.html
phys.org
An advanced computational tool for understanding quantum materials
Researchers at the University of Chicago's Pritzker School of Molecular Engineering (PME), Argonne National Laboratory, and the University of Modena and Reggio Emilia have developed a new computational ...
1.48K views
Computational and Quantum Chemistry
https://www.chemistryworld.com/features/reaching-into-the-non-covalent-toolbox/4018455.article
1.5K views
Computational and Quantum Chemistry
https://phys.org/news/2023-12-molecules-non-reciprocal-interactions-external.html
phys.org
Molecules exhibit non-reciprocal interactions without external forces, new study finds
Researchers from the University of Maine and Penn State discovered that molecules experience non-reciprocal interactions without external forces.
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1.24K views
Computational and Quantum Chemistry
Composite Methods in Quantum Chemistry
https://corinwagen.github.io/public/blog/20230922_composite.html
corinwagen.github.io
Composite Methods in Quantum Chemistry
A summary of recent developments in low-cost quantum chemistry.
2.23K views
Computational and Quantum Chemistry
OPEN ACCESS
https://www.nature.com/articles/s41597-023-02477-5?utm_campaign=related_content&utm_source=HEALTH&utm_medium=communities
Nature
A Quantum-Chemical Bonding Database for Solid-State Materials
Scientific Data - A Quantum-Chemical Bonding Database for Solid-State Materials
1.34K views
Computational and Quantum Chemistry
Demographics: why are you interested in computational/quantum chemistry?
Anonymous Poll
69%
Academic Research
10%
Industry/private company R&D
20%
Personal improvement
👍2
232 voters1.24K views
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 views
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/
Ars Technica
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 views
Computational and Quantum Chemistry
https://scitechdaily.com/10x-stronger-than-kevlar-amorphous-silicon-carbide-could-revolutionize-material-science/
SciTechDaily
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 views
Computational and Quantum Chemistry
ONLINE MOLECULAR MODELING PLATFORM AND RESOURCES FOR ATOMISTIC CALCULATIONS
https://atomistica.online/
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1.53K views
Computational and Quantum Chemistry
Full Interview with Niels Bohr

https://www.aip.org/history-programs/niels-bohr-library/oral-histories/4517-1
www.aip.org
Niels Bohr - Session I
Bohr:
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1.4K views
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
GitHub
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 views
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 views
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 views
Computational and Quantum Chemistry
https://phys.org/news/2024-01-scientists-real-capture-ionization-subsequent.html
phys.org
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 views
Computational and Quantum Chemistry
https://phys.org/news/2024-01-imaging-tiny-noble-gas-clusters.html
phys.org
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 views
Computational and Quantum Chemistry
https://www.earth.com/news/water-molecule-discovery-will-force-textbooks-to-be-rewritten/
Earth.com
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 views
Computational and Quantum Chemistry
https://phys.org/news/2024-01-quantum-ping-pong-atoms-photon.html
phys.org
'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 views
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
❤2
1.08K views
Computational and Quantum Chemistry
https://thedebrief.org/scientists-successfully-trap-individual-krypton-atoms-to-create-the-first-ever-one-dimensional-gas/
The Debrief
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 views
Computational and Quantum Chemistry
https://phys.org/news/2024-01-scientists-secrets-aromatic-molecules-interaction.html
phys.org
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 views