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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

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 views09:33

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 views08:50

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 views09:48

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 views09:15

Computational and Quantum Chemistry

Forwarded from Computational and Quantum Chemistry

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/

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 views09:25

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 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

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 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

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 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

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 views09:43

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 views05:35

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

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Enables precise modeling of electron delocalization in π-systems, crucial for aromatic compounds.

Simulates electron-positron pair production, essential in relativistic quantum chemistry studies.

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Enhances denoscriptions of anions and weakly bound systems by extending electron density analysis.

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Facilitates spin-orbit coupling calculations, vital for chemistry involving heavy elements.

Introduces time-dependent dynamics to basis sets for real-time electron movement simulations.

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122 voters1.46K views10:43

Computational and Quantum Chemistry

http://mlatom.com/

MLatom

AI-enhanced computational chemistry

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1.27K views13:50

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 views13:57

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 views08:54

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

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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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Computational and Quantum Chemistry