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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

1.14K views10:25

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 views10:08

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 views09:29

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 views09:18

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 views09:17

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

1.13K views09:26

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 views09:26

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 views09:37

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 views11:48

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 views12:46

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 views09:25

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

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1.1K views08:42

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 views08:49

Computational and Quantum Chemistry

https://phys.org/news/2024-02-team-universal-accurate-method-proteins.html

phys.org