Computational and Quantum Chemistry – Telegram
Computational and Quantum Chemistry
@CompChemGroup
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48 photos
100 videos
177 files
1.6K links
A group dedicated to everything about theoretical and computational/quantum chemistry.
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Computational and Quantum Chemistry
3.99K subscribers
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
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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
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
phys.org
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 views
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
Medium
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 views
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 views
Computational and Quantum Chemistry
https://phys.org/news/2024-01-team-precise-heaviest-atoms.html
phys.org
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 views
Computational and Quantum Chemistry
https://www.newscientist.com/article/2414896-record-broken-for-the-coldest-temperature-reached-by-large-molecules/
New Scientist
Record broken for the coldest temperature reached by large molecules
Four-atom molecules glued together by microwaves have broken the record for being the most complicated molecule to reach temperatures just billionths of a degree away from absolute zero
1.17K views
Computational and Quantum Chemistry
Basis sets in computational chemistry are crucial for constructing molecular orbitals. What is an intriguing property of 'diffuse functions' when included in basis sets for molecular calculations?
Anonymous Quiz
25%
Enables precise modeling of electron delocalization in π-systems, crucial for aromatic compounds.
7%
Simulates electron-positron pair production, essential in relativistic quantum chemistry studies.
53%
Enhances denoscriptions of anions and weakly bound systems by extending electron density analysis.
10%
Facilitates spin-orbit coupling calculations, vital for chemistry involving heavy elements.
5%
Introduces time-dependent dynamics to basis sets for real-time electron movement simulations.
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122 voters1.46K views
Computational and Quantum Chemistry
http://mlatom.com/
MLatom
AI-enhanced computational chemistry
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1.27K views
Computational and Quantum Chemistry
dral_et_al_2024_mlatom_3_a_platform_for_machine_learning_enhanced.pdf
10.6 MB
Here is the paper to accompany it.
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1.2K views
Computational and Quantum Chemistry
https://phys.org/news/2024-02-supercomputer-molecules-life-naturally-conditions.html
phys.org
Researchers use supercomputer to determine whether 'molecules of life' can be formed naturally in right conditions
Basic biology textbooks will tell you that all life on Earth is built from four types of molecules: proteins, carbohydrates, lipids, and nucleic acids. And each group is vital for every living organism.
1.21K views
Computational and Quantum Chemistry
Fragment molecular orbital-based variational quantum eigensolver for quantum chemistry in the age of quantum computing | Scientific Reports
https://www.nature.com/articles/s41598-024-52926-3
Nature
Fragment molecular orbital-based variational quantum eigensolver for quantum chemistry in the age of quantum computing
Scientific Reports - Fragment molecular orbital-based variational quantum eigensolver for quantum chemistry in the age of quantum computing
1.14K views
Computational and Quantum Chemistry
GPT-3 transforms chemical research
https://phys.org/news/2024-02-gpt-chemical.html
phys.org
GPT-3 transforms chemical research
Artificial intelligence is growing into a pivotal tool in chemical research, offering novel methods to tackle complex challenges that traditional approaches struggle with. One subtype of artificial intelligence ...
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1.24K views
Computational and Quantum Chemistry
https://phys.org/news/2024-02-key-molecular-mystery-conditions.html
phys.org
Researchers discover key to molecular mystery of how plants respond to changing conditions
A team of researchers from the University of Massachusetts Amherst recently published a pioneering study that answers a central question in biology: How do organisms rally a wide range of cellular processes ...
1.21K views
Computational and Quantum Chemistry
Open access
https://www.nature.com/articles/s42004-024-01114-5
Nature
Convergence and equilibrium in molecular dynamics simulations
Communications Chemistry - Molecular dynamics (MD) is a powerful tool for the simulation of proteins and other biomolecules, however, convergence and equilibrium in MD simulations remain...
1.34K views
Computational and Quantum Chemistry
https://youtu.be/E1a6HokwEzw?si=IFgUo69L11eidV-E
YouTube
Calculating the autocorrelation function from a molecular dynamics simulation
This video is part of the course MTH4332 statistical mechanics. This course is taught in the school of mathematics and physics at Queen's University Belfast.
1.27K views