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Computational and Quantum Chemistry

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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://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

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

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

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

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 views09:07

Computational and Quantum Chemistry

https://phys.org/news/2024-02-proteins-electrons.html

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 views09:01

Computational and Quantum Chemistry

https://phys.org/news/2024-02-electrons-fractions-graphene.html

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 views09:47

Computational and Quantum Chemistry

https://www.youtube.com/watch?v=Hk4YRb4okC4

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 views09:21

Computational and Quantum Chemistry

https://www.youtube.com/watch?v=irQ_c_fW5f8

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 views09:31

Computational and Quantum Chemistry

https://www.nature.com/articles/s41557-023-01431-7

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 views07:37

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

Massimiliano Arca

unica.it - University of Cagliari

1.33K views16:29

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 views16:29

Computational and Quantum Chemistry

https://www.chemistryworld.com/features/the-mechanical-side-of-bonding/4018450.article

Chemistry World

The mechanical side of bonding

Synthetic chemists are finally mastering the assembly of interlocked molecules held together by the mechanical bond, find James Mitchell Crow

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1.19K views10:58

Computational and Quantum Chemistry

https://www.youtube.com/watch?v=WNHn6GoMaac

The Birth of Quantum Physics

Support the channel: https://ko-fi.com/jkzero
Detailed presentation of the history and physics of Einstein’s first paper from 1905, in which he introduced his quantum theory of light, the problems that solves (photoelectric effect) and the three main experimental…

1.3K views10:03

Computational and Quantum Chemistry

https://phys.org/news/2024-03-method-3d-position-individual-atoms.html

New method measures the 3D position of individual atoms

For more than a decade it has been possible for physicists to accurately measure the location of individual atoms to a precision smaller than one-thousandth of a millimeter using a special type of microscope. ...

1.37K views09:38

Computational and Quantum Chemistry

Just a reminder that this very useful online tool exists:

https://atomistica.online/

atomistica.online

Home - atomistica.online

ATOMISTICA Scientific and commercialSoftware development Choose atomistica solutions Atomistica – Scientific Online and desktop applications for atomistic calculations completely FREE for non commercial academic purposes Atomistica – Commercial Atomistica…

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1.33K views11:00

Computational and Quantum Chemistry

https://youtu.be/wWuV6mW239I?si=s56i8l1ZFlVyqeC0

Water Atomic Modeling with VMD

The "Solvent Builder" module in VMD (Visual Molecular Dynamics) software is a tool that allows users to generate water boxes for molecular dynamics simulations. It simplifies the process of adding solvent molecules, such as water, around a solute molecule…

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1.32K views10:12

Computational and Quantum Chemistry

Microsoft Reveals ViSNet: A Cutting-Edge Framework for Molecular Property Prediction and Simulating Molecular Dynamics - CBIRT
https://cbirt.net/microsoft-reveals-visnet-a-cutting-edge-framework-for-molecular-property-prediction-and-simulating-molecular-dynamics/

Microsoft Reveals ViSNet: A Cutting-Edge Framework for Molecular Property Prediction and Simulating Molecular Dynamics

Microsoft's ViSNet: a groundbreaking molecular geometry model for precise molecular property prediction and Simulating molecular dynamics.

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1.35K views09:38

Computational and Quantum Chemistry

https://www.fastcompany.com/91046896/oppenheimer-quantum-chemistry

How J. Robert Oppenheimer’s early work revolutionized the field of quantum chemistry

While J. Robert Oppenheimer will always be recognized as the father of the atomic bomb, his early contributions to quantum mechanics form the bedrock of modern quantum chemistry.

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1.27K views09:20