Computational and Quantum Chemistry – Telegram
Computational and Quantum Chemistry
@CompChemGroup
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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
3.99K subscribers
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
Computational and Quantum Chemistry
https://www.chemistryworld.com/news/unusual-bridging-fluorine-discovered-in-one-of-a-kind-interhalogen-ion/4018930.article
Chemistry World
Unusual bridging fluorine discovered in one-of-a-kind interhalogen ion
Similarity to MgAgAs crystal structure takes researchers by surprise
1.13K views
Computational and Quantum Chemistry
https://physics.aps.org/articles/v17/26
Physics
Probing Chiral Molecules with Their Own Electrons
A technique that can determine the chirality of a molecule using that molecule’s own electrons could allow researchers to probe the dynamical behavior of chiral molecules on very short timescales.
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1.17K views
Computational and Quantum Chemistry
https://www.chemistryworld.com/news/plutonium-to-carbon-double-bond-a-first/4018953.article
Chemistry World
Plutonium to carbon double bond a first
Findings offer insight into differences in chemical reactivity between actinides and lathanides
1.2K views
Computational and Quantum Chemistry
https://phys.org/news/2024-02-scientists-electrons-real-liquid.html
phys.org
Scientists report first look at electrons moving in real-time in liquid water
In an experiment akin to stop-motion photography, scientists have isolated the energetic movement of an electron while "freezing" the motion of the much larger atom it orbits in a sample of liquid water.
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1.17K views
Computational and Quantum Chemistry
https://www.youtube.com/watch?v=xMktQPwIJPw
YouTube
Introduction to Key Concepts from Quantum Mechanics for Beginning Computational Chemists
Many beginners in computational chemistry don't have much background in quantum mechanics. This video introduces some of the key concepts and definitions.
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1.45K views
Computational and Quantum Chemistry
https://www.chemistryworld.com/opinion/do-bond-classifications-help-or-hinder-chemistry/4018431.article
Chemistry World
Do bond classifications help or hinder chemistry?
Ionic, covalent, metallic and more... but there's debate about whether bonds are real at all
1.16K views
Computational and Quantum Chemistry
Hi everyone, I am looking for speakers for Earth05 upcoming webinar.

# Theme ‘WATER CONSERVATION IN THE AGE OF AI”
E4 Topic: 'Quantum Water' - Series 1, Episode 4
Date & Time March 7, 2024, 03:30 PM CET (9:30 NYC Time)

In brief, the webinar will cover how quantum computing transforms water resource management and explore holistic quantum healing approaches for water restoration in this concise webinar.

Feel free to send me a message! Cheers, Maria

Www.earth05.org
🔥4
1.1K views
Computational and Quantum Chemistry
https://phys.org/news/2024-02-qa-expert-physics-ai.html
phys.org
Q&A: Expert explains the 'physics of AI'
The development of a new theory is typically associated with the greats of physics. You might think of Isaac Newton or Albert Einstein, for example. Many Nobel Prizes have already been awarded for new ...
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1.17K views
Computational and Quantum Chemistry
https://phys.org/news/2024-02-team-universal-accurate-method-proteins.html
phys.org
Research team develops universal and accurate method to calculate how proteins interact with drugs
A research team from the Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences / IOCB Prague has developed a novel computational method that can accurately describe how proteins ...
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1.19K views
Computational and Quantum Chemistry
https://phys.org/news/2024-02-proteins-electrons.html
phys.org
Study shows how proteins guide electrons to the right place
Cells need energy to function. Researchers at the University of Gothenburg can now explain how energy is guided in the cell by small atomic movements to reach its destination in the protein. Imitating ...
1.38K views
Computational and Quantum Chemistry
https://phys.org/news/2024-02-electrons-fractions-graphene.html
phys.org
Electrons become fractions of themselves in graphene, study finds
The electron is the basic unit of electricity, as it carries a single negative charge. This is what we're taught in high school physics, and it is overwhelmingly the case in most materials in nature.
1.4K views
Computational and Quantum Chemistry
https://www.youtube.com/watch?v=Hk4YRb4okC4
YouTube
Basis Sets part 1
We discuss one-electron ("atomic orbital") basis sets in quantum chemistry: Slater-type orbitals, Gaussian-type orbitals, and contracted Gaussian-type orbitals.
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1.29K views
Computational and Quantum Chemistry
https://www.youtube.com/watch?v=irQ_c_fW5f8
YouTube
Basis Sets part 2
We discuss several popular basis sets, and briefly discuss how the basis set size affects the quality of quantum chemistry computations
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1.26K views
Computational and Quantum Chemistry
https://www.nature.com/articles/s41557-023-01431-7
Nature
Bistability between π-diradical open-shell and closed-shell states in indeno[1,2-a]fluorene
Nature Chemistry - Switching the magnetic state of a polycyclic conjugated hydrocarbon in a reversible and controlled manner is challenging. Now, by means of single-molecule scanning probe...
1.39K views
Computational and Quantum Chemistry
Recruiting a post-doc for inorganic synthetic chemistry. Info on the research here: https://web.unica.it/unica/page/en/massimiliano_arca_drc_progetto_di_ricerca_finalizzato_allo_sviluppo_di_nuove_tecnologie_per_il_recupero_il_riciclaggio_ed_il_trattamento_dei_rifiuti_di_apparecchiature_elettriche_ed_elettroniche_raee_edizione_2021
unica.it
Massimiliano Arca
unica.it - University of Cagliari
1.33K views
Computational and Quantum Chemistry
Recruiting a post-doc for inorganic synthetic chemistry. Call here: https://dirpersonale.unica.it/concorsi/UserFiles/Files/ASSEGNI_2024/ARCA_MASSIMILIANO_COD_8A/Bando%20inglese%20Arca.pdf
1.34K views