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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

www.aip.org

Niels Bohr - Session I

Bohr:

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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

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 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

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

25%

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