#quantumchemistry — Public Fediverse posts

`Hirshfeld atom refinement (HAR) has begun to emerge as an alternative, potentially more accessible, quantum crystallography approach for experimentally visualizing covalency, but it has remained limited and technically impracticable regarding heavy element complexes... Here, we apply HAR to two extreme test cases of clusters containing three proximate heavy actinides exhibiting multi-center thorium-thorium bonding.`

https://doi.org/10.1016/j.chempr.2026.103107

#Thorium #quantumChemistry

`Hirshfeld atom refinement (HAR) has begun to emerge as an alternative, potentially more accessible, quantum crystallography approach for experimentally visualizing covalency, but it has remained limited and technically impracticable regarding heavy element complexes... Here, we apply HAR to two extreme test cases of clusters containing three proximate heavy actinides exhibiting multi-center thorium-thorium bonding.`

https://doi.org/10.1016/j.chempr.2026.103107

#Thorium #quantumChemistry

China's LineShine Supercomputer: A Sense of Scale ⚡🖥️

China's LineShine 灵晟 supercomputer is the most powerful supercomputer in the world 🌍, delivering a verified 2.198 exaFLOPS on the TOP500 benchmark. That means it can perform more than 2 quintillion (2×10¹⁸) calculations every second 🚀. The system consumes 42.2 megawatts of electricity ⚡ and is powered by more than 13.7 million conventional CPU cores 🧠.

The Scale of Its Computing Power 📊

Compared to Humanity 👥: If every person on Earth performed one mathematical calculation every second, without stopping ⏱️, it would take the entire global population about 4 years 📅 to equal the amount of computation LineShine completes in a single second.

Consumer Hardware 💻: Matching LineShine's sustained performance would require more than 20 million of today's fastest consumer graphics cards 🖥️, such as an RTX 5090, working together in perfect synchronization 🔗.

LineShine demonstrates the extraordinary scale of modern high-performance computing (HPC), enabling scientific calculations that would be practically impossible using conventional computers 🚀.

#Supercomputer #LineShine #Exascale #Exaflop #HPC #HighPerformanceComputing #Technology #Innovation #Science #Engineering #Computing #CPU #ParallelComputing #ClimateScience #WeatherForecasting #Neuroscience #QuantumChemistry #Physics #MolecularScience #DataScience #ArtificialIntelligence #AI #Research #STEM #FutureTech #DigitalEarth #ComputerScience #TechFacts #NextGenComputing #TOP500

China's LineShine Supercomputer: A Sense of Scale ⚡🖥️

China's LineShine 灵晟 supercomputer is the most powerful supercomputer in the world 🌍, delivering a verified 2.198 exaFLOPS on the TOP500 benchmark. That means it can perform more than 2 quintillion (2×10¹⁸) calculations every second 🚀. The system consumes 42.2 megawatts of electricity ⚡ and is powered by more than 13.7 million conventional CPU cores 🧠.

The Scale of Its Computing Power 📊

Compared to Humanity 👥: If every person on Earth performed one mathematical calculation every second, without stopping ⏱️, it would take the entire global population about 4 years 📅 to equal the amount of computation LineShine completes in a single second.

Consumer Hardware 💻: Matching LineShine's sustained performance would require more than 20 million of today's fastest consumer graphics cards 🖥️, such as an RTX 5090, working together in perfect synchronization 🔗.

LineShine demonstrates the extraordinary scale of modern high-performance computing (HPC), enabling scientific calculations that would be practically impossible using conventional computers 🚀.

#Supercomputer #LineShine #Exascale #Exaflop #HPC #HighPerformanceComputing #Technology #Innovation #Science #Engineering #Computing #CPU #ParallelComputing #ClimateScience #WeatherForecasting #Neuroscience #QuantumChemistry #Physics #MolecularScience #DataScience #ArtificialIntelligence #AI #Research #STEM #FutureTech #DigitalEarth #ComputerScience #TechFacts #NextGenComputing #TOP500

ERC Advanced Grants für Wissenschaftler der Universität Heidelberg – Förderungen des Europäischen Forschungsrates für Projekte an der Ruperto Carola und am Zentralinstitut für Seelische Gesundheit https://www.uni-heidelberg.de/de/newsroom/erc-advanced-grants-fuer-wissenschaftler-der-universitaet-heidelberg
_________

ERC Advanced Grants for Researchers at Universität Heidelberg – Funding from the European Research Council for projects at Ruperto Carola and the Central Institute of Mental Health https://www.uni-heidelberg.de/en/newsroom/erc-advanced-grants-for-researchers-at-universitat-heidelberg

#universität #heidelberg #uniheidelberg #forschung #förderung #ERCAdG #quantumchemistry #ai #psychiatry #heat #aggression

ERC Advanced Grants für Wissenschaftler der Universität Heidelberg – Förderungen des Europäischen Forschungsrates für Projekte an der Ruperto Carola und am Zentralinstitut für Seelische Gesundheit https://www.uni-heidelberg.de/de/newsroom/erc-advanced-grants-fuer-wissenschaftler-der-universitaet-heidelberg
_________

ERC Advanced Grants for Researchers at Universität Heidelberg – Funding from the European Research Council for projects at Ruperto Carola and the Central Institute of Mental Health https://www.uni-heidelberg.de/en/newsroom/erc-advanced-grants-for-researchers-at-universitat-heidelberg

#universität #heidelberg #uniheidelberg #forschung #förderung #ERCAdG #quantumchemistry #ai #psychiatry #heat #aggression

Ytterbium cesium fulleride (Yb₂CsC₆₀) is a newly synthesized, all-carbon molecular system that continuously conducts electrons and maintains a robust metallic state, even when subjected to extreme cryogenic temperatures.
#CondensedMatterPhysics #MaterialsScience #QuantumChemistry #sflorg
https://www.sflorg.com/2026/06/phy06142601.html

Ytterbium cesium fulleride (Yb₂CsC₆₀) is a newly synthesized, all-carbon molecular system that continuously conducts electrons and maintains a robust metallic state, even when subjected to extreme cryogenic temperatures.
#CondensedMatterPhysics #MaterialsScience #QuantumChemistry #sflorg
https://www.sflorg.com/2026/06/phy06142601.html

🙂 Just released QuantumA Core,an open-source quantum circuit simulator with GPU acceleration and a REST API.

⚛️ Statevector / density-matrix / Monte Carlo
🎮 Up to 28 qubits on an 8 GB GPU (CUDA), automatic CPU fallback
🧪 Realistic T1/T2 noise models
🔬 Includes a validated H₂ VQE example (ground-state energy from first principles)

MIT, Python.

👉 github.com/ShinRalexis/QuantumA-Core

#QuantumComputing #OpenSource #Python #CUDA #VQE #QuantumChemistry #PyTorch #FOSS

🎉 I've been featured as one of 21 Early Career Investigators in the Journal of Natural Products 2026 Collection!

My work bridges quantum chemistry and pharmacognosy: asking computational questions about why natural products like hypericin behave the way they do as photosensitizers. Niche? Yes. Worth it? Absolutely.

📰 Editorial: https://doi.org/10.1021/acs.jnatprod.6c00551

#NaturalProducts #ComputationalChemistry #QuantumChemistry #Pharmacognosy #EarlyCareer #Habilitation#ACS #Hypericin #SciComm #Chemistry

🎉 I've been featured as one of 21 Early Career Investigators in the Journal of Natural Products 2026 Collection!

My work bridges quantum chemistry and pharmacognosy: asking computational questions about why natural products like hypericin behave the way they do as photosensitizers. Niche? Yes. Worth it? Absolutely.

📰 Editorial: https://doi.org/10.1021/acs.jnatprod.6c00551

#NaturalProducts #ComputationalChemistry #QuantumChemistry #Pharmacognosy #EarlyCareer #Habilitation#ACS #Hypericin #SciComm #Chemistry

Technical Infrastructure: NVIDIA cuEST Integration

NVIDIA cuEST is a new GPU library for quantum chemistry. It helps speed up complex calculations for scientists. Learn how it works and who it helps.

#NVIDIA #cuEST #QuantumChemistry #GPU #HighPerformanceComputing

https://newsletter.tf/nvidia-cu-est-gpu-library-quantum-chemistry/

NVIDIA's new cuEST library uses GPU power to make quantum chemistry calculations much faster. This is a big step for scientific research.

#NVIDIA #cuEST #QuantumChemistry #GPU #HighPerformanceComputing
https://newsletter.tf/nvidia-cu-est-gpu-library-quantum-chemistry/

`In this paper, we show a quantum simulator system that consists of a continuously driven Kerr parametric oscillator with a third-order nonlinearity that can be operated in the quantum regime to create a fully tunable asymmetric double-well. Our experiment leverages a low-noise, all-microwave control system with a high-efficiency readout, based on a tunnel Josephson junction circuit, of the which-well information.`

https://doi.org/10.1103/71yp-fqns

#quantum #physics #chemistry #quantumChemistry #QM

`In this paper, we show a quantum simulator system that consists of a continuously driven Kerr parametric oscillator with a third-order nonlinearity that can be operated in the quantum regime to create a fully tunable asymmetric double-well. Our experiment leverages a low-noise, all-microwave control system with a high-efficiency readout, based on a tunnel Josephson junction circuit, of the which-well information.`

https://doi.org/10.1103/71yp-fqns

#quantum #physics #chemistry #quantumChemistry #QM

Funded PhD - multiscale electrochemical modeling
University College Dublin

See the full job description on jobRxiv: https://jobrxiv.org/job/university-college-dublin-27778-funded-phd-multiscale-electrochemical-modeling/

#battery #computationalfluiddynamics #electrochemistry #moleculardynamics #quantumchemistry #ScienceJobs #hiring #research
https://jobrxiv.org/job/university-college-dublin-27778-funded-phd-multiscale-electrochemical-modeling/?fsp_sid=10273

Funded PhD - multiscale electrochemical modeling
University College Dublin

See the full job description on jobRxiv: https://jobrxiv.org/job/university-college-dublin-27778-funded-phd-multiscale-electrochemical-modeling/

#battery #computationalfluiddynamics #electrochemistry #moleculardynamics #quantumchemistry #ScienceJobs #hiring #research
https://jobrxiv.org/job/university-college-dublin-27778-funded-phd-multiscale-electrochemical-modeling/?fsp_sid=10273

Molecular Physics Early Career Researcher Prize 2024 — the official profile article is now out! 🎉

The awarded paper focused on advanced quantum-chemical calculations for predicting bond lengths and vibrational frequencies — well outside my primary field of medicinal chemistry. I’m grateful this work has been recognised internationally. 💪

🔗 Profile: lnkd.in/dMWYe3qD
🔗 Paper: lnkd.in/eqPFKjQr
#MolecularPhysics #QuantumChemistry #EarlyCareerResearcher

Molecular Physics Early Career Researcher Prize 2024 — the official profile article is now out! 🎉

The awarded paper focused on advanced quantum-chemical calculations for predicting bond lengths and vibrational frequencies — well outside my primary field of medicinal chemistry. I’m grateful this work has been recognised internationally. 💪

🔗 Profile: lnkd.in/dMWYe3qD
🔗 Paper: lnkd.in/eqPFKjQr
#MolecularPhysics #QuantumChemistry #EarlyCareerResearcher

New preprint https://arxiv.org/abs/2511.06957

A #perspective discussing Moreau-Yosida (MY) techniques in #densityfunctionaltheory.
MY regularisation has enabled to import tools from #convexanalysis into #dft
providing a new mathematical understanding of the most important atomistic simulation approach
and new robust algorithms for Kohn-Sham #dft.

Thanks to my co-authors from the #hylleraas centre and #oslomet for insightful discussions.

#condensedmatter #quantumchemistry #numericalanalysis #dftk

Chief Executive Officer
Quantum Biology Institute

The Quantum Biology Institute is looking for a Chief Executive Officer to work with the board in overseeing all operations and sustainably advancing i

See the full job description on jobRxiv: https://jobrxiv.org/job/quantum-biology-institute-27778-chief-executive-officer/

#quantumbiology #quantumchemistry #ScienceJobs #hiring #research
https://jobrxiv.org/job/quantum-biology-institute-27778-chief-executive-officer/?fsp_sid=1992

Chief Executive Officer
Quantum Biology Institute

The Quantum Biology Institute is looking for a Chief Executive Officer to work with the board in overseeing all operations and sustainably advancing i

See the full job description on jobRxiv: https://jobrxiv.org/job/quantum-biology-institute-27778-chief-executive-officer/

#quantumbiology #quantumchemistry #ScienceJobs #hiring #research
https://jobrxiv.org/job/quantum-biology-institute-27778-chief-executive-officer/?fsp_sid=1992

Chief Executive Officer
Quantum Biology Institute

The Quantum Biology Institute is looking for a Chief Executive Officer to work with the board in overseeing all operations and sustainably advancing i

See the full job description on jobRxiv: https://jobrxiv.org/job/quantum-biology-institute-27778-chief-executive-officer/

#quantumbiology #quantumchemistry #ScienceJobs #hiring #research
https://jobrxiv.org/job/quantum-biology-institute-27778-chief-executive-officer/?fsp_sid=1978

Chief Executive Officer
Quantum Biology Institute

The Quantum Biology Institute is looking for a Chief Executive Officer to work with the board in overseeing all operations and sustainably advancing i

See the full job description on jobRxiv: https://jobrxiv.org/job/quantum-biology-institute-27778-chief-executive-officer/

#quantumbiology #quantumchemistry #ScienceJobs #hiring #research
https://jobrxiv.org/job/quantum-biology-institute-27778-chief-executive-officer/?fsp_sid=1978

Postdoc in Theoretical chemistry at TU Dresden for proton difusion
Technische Universität Dresden

See the full job description on jobRxiv: https://jobrxiv.org/job/technische-universitat-dresden-27778-postdoc-in-theoretical-chemistry-at-tu-dresden-for-proton-difusion/

#2Dmaterials #densityfunctionaltheory #membrane #moleculardynamics #quantumchemistry...
https://jobrxiv.org/job/technische-universitat-dresden-27778-postdoc-in-theoretical-chemistry-at-tu-dresden-for-proton-difusion/?fsp_sid=1173

Postdoc in Theoretical chemistry at TU Dresden for proton difusion
Technische Universität Dresden

See the full job description on jobRxiv: https://jobrxiv.org/job/technische-universitat-dresden-27778-postdoc-in-theoretical-chemistry-at-tu-dresden-for-proton-difusion/

#2Dmaterials #densityfunctionaltheory #membrane #moleculardynamics #quantumchemistry...
https://jobrxiv.org/job/technische-universitat-dresden-27778-postdoc-in-theoretical-chemistry-at-tu-dresden-for-proton-difusion/?fsp_sid=1173

Meet our Managing Editor Dr. Marc Kielmann at Aromaticity 2025 in Mérida, Mexico 🇲🇽, Jan. 27–30, 2025. He is excited to chat with you about #OrganicChemistry, #ScientificPublishing and #OpenAccess.

➡️ https://www.beilstein-journals.org/bjoc/news/M5CP5RLBB3CBT6Z4L4NMJFHTHA?M=y

#Aromaticity2025 #TheoreticalChemistry #ComputationalChemistry #OrganicChemistry #PhysicalChemistry #QuantumChemistry #ChemTwitter #CompChem #TheoChem #aromaticity
#BJOC 💎 🔓

Meet our Managing Editor Dr. Marc Kielmann at Aromaticity 2025 in Mérida, Mexico 🇲🇽, Jan. 27–30, 2025. He is excited to chat with you about #OrganicChemistry, #ScientificPublishing and #OpenAccess.

➡️ https://www.beilstein-journals.org/bjoc/news/M5CP5RLBB3CBT6Z4L4NMJFHTHA?M=y

#Aromaticity2025 #TheoreticalChemistry #ComputationalChemistry #OrganicChemistry #PhysicalChemistry #QuantumChemistry #ChemTwitter #CompChem #TheoChem #aromaticity
#BJOC 💎 🔓

@ChemistryViews Angela Merkel and Joachim Sauer would be my guess. Both practitioners of #QuantumChemistry.

@ChemistryViews Angela Merkel and Joachim Sauer would be my guess. Both practitioners of #QuantumChemistry.

Meet our Managing Editor Dr. Marc Kielmann at Aromaticity 2025 in Mérida, Mexico 🇲🇽, Jan. 27–30, 2025. He looks forward to chatting with you about #OrganicChemistry, #ScientificPublishing and #OpenAccess.

➡️ https://www.beilstein-journals.org/bjoc/news/M5CP5RLBB3CBT6Z4L4NMJFHTHA?M=y

#Aromaticity2025 #TheoreticalChemistry #ComputationalChemistry #OrganicChemistry #PhysicalChemistry #QuantumChemistry #ChemTwitter #CompChem #TheoChem #aromaticity
#BJOC 💎 🔓

Meet our Managing Editor Dr. Marc Kielmann at Aromaticity 2025 in Mérida, Mexico 🇲🇽, Jan. 27–30, 2025. He looks forward to chatting with you about #OrganicChemistry, #ScientificPublishing and #OpenAccess.

➡️ https://www.beilstein-journals.org/bjoc/news/M5CP5RLBB3CBT6Z4L4NMJFHTHA?M=y

#Aromaticity2025 #TheoreticalChemistry #ComputationalChemistry #OrganicChemistry #PhysicalChemistry #QuantumChemistry #ChemTwitter #CompChem #TheoChem #aromaticity
#BJOC 💎 🔓

#HelloWorld

A bit different content for this platform. We are group of theoretical chemistry at Technische Universität Dresden and will post here scientific news on #2D #materials, #QuantumChemistry, #CompChem, #heterostructures, #magnetism, #nanotechnology and #chemistry & #physics in general.

Question for @jimalkhalili and @sellathechemist ...

@VergaraLautaro is looking to read a book or two which tells the story of how the advent of quantum mechanics impacted Chemistry. Specifically, how did the theory of orbitals and filling rules develop, what experiments confirmed them, and when. When and how were covalent and ionic bonds understood, etc. All of that.

Jim, I know you had a section on the influence of Quantum Physics on living systems, and Andrea, I know your work is likely to require significant knowledge of these things.

Can you point @VergaraLautaro in the right direction?

OK, HashTags

#Quantum #QuantumChemistry #Chemistry #MolecularBond #Orbitals #QuantumPhysics

CC: @Dyoung @doucelassie

Question for @jimalkhalili and @sellathechemist ...

@VergaraLautaro is looking to read a book or two which tells the story of how the advent of quantum mechanics impacted Chemistry. Specifically, how did the theory of orbitals and filling rules develop, what experiments confirmed them, and when. When and how were covalent and ionic bonds understood, etc. All of that.

Jim, I know you had a section on the influence of Quantum Physics on living systems, and Andrea, I know your work is likely to require significant knowledge of these things.

Can you point @VergaraLautaro in the right direction?

OK, HashTags

#Quantum #QuantumChemistry #Chemistry #MolecularBond #Orbitals #QuantumPhysics

CC: @Dyoung @doucelassie

@WhatisBiotechnology … to this day.

#RussiaIsATerroristState and a dying country because the #Soviet official rejection of *both* the revolutionary #genetics 🧬 and #QuantumChemistry developments in ‘the West’ resulted in a #BrainDrain in #biology and #chemistry that they will *never* recover from.

And they clearly don’t know ‘the First Rule of Holes’ (Stop digging when you’re in one 🕳️) because now they’re putting their top physicists in gulags, too! https://www.bbc.com/news/articles/c8001gvp4dpo

@WhatisBiotechnology … to this day.

#RussiaIsATerroristState and a dying country because the #Soviet official rejection of *both* the revolutionary #genetics 🧬 and #QuantumChemistry developments in ‘the West’ resulted in a #BrainDrain in #biology and #chemistry that they will *never* recover from.

And they clearly don’t know ‘the First Rule of Holes’ (Stop digging when you’re in one 🕳️) because now they’re putting their top physicists in gulags, too! https://www.bbc.com/news/articles/c8001gvp4dpo

Met an old friend from #NewMexico at Los Alamos National Lab’s booth that was part of the #Expo at the #ACSChicago meeting in #Denver.
#Oppenheimer #QuantumChemistry

Met an old friend from #NewMexico at Los Alamos National Lab’s booth that was part of the #Expo at the #ACSChicago meeting in #Denver.
#Oppenheimer #QuantumChemistry

Halogen Bonding in Polycyclic Aromatics

Quantum chemical calculations reveal how aromatic polycyclics of different sizes act as Lewis bases in halogen bonds, which is valuable for pharmaceutical drug

Behind the Science Interview with Steve Scheiner

https://www.chemistryviews.org/halogen-bonding-in-polycyclic-aromatics/

#chemistry #chemistryviews #chemiverse #QuantumChemistry #halogenbond #behindthescience #research

Halogen Bonding in Polycyclic Aromatics

Quantum chemical calculations reveal how aromatic polycyclics of different sizes act as Lewis bases in halogen bonds, which is valuable for pharmaceutical drug

Behind the Science Interview with Steve Scheiner

https://www.chemistryviews.org/halogen-bonding-in-polycyclic-aromatics/

#chemistry #chemistryviews #chemiverse #QuantumChemistry #halogenbond #behindthescience #research

@mariapopova I believe you correctly surmise “how staggered (Emily Dickinson’s) pliant young mind must have been to learn that scientists had just proven the existence of atoms.”

But #physicists didn’t accept the #AtomicTheory until #AlbertEinstein demonstrated its verity through Brownian motion over a *century* after #JohnDalton proposed it.

Both ‘particle #chemistry ‘ and #QuantumChemistry predate their #physics counterparts by a century since Dalton quantized *mass*!

@mariapopova I believe you correctly surmise “how staggered (Emily Dickinson’s) pliant young mind must have been to learn that scientists had just proven the existence of atoms.”

But #physicists didn’t accept the #AtomicTheory until #AlbertEinstein demonstrated its verity through Brownian motion over a *century* after #JohnDalton proposed it.

Both ‘particle #chemistry ‘ and #QuantumChemistry predate their #physics counterparts by a century since Dalton quantized *mass*!

#Quadrupolar nuclei measured for the first time by zero-field #NMR: Researchers achieve breakthrough in zero-field nuclear magnetic resonance spectroscopy, paving the way towards benchmarking #QuantumChemistry calculations // #NMRspectroscopy @NatureComms
https://nachrichten.idw-online.de/2024/07/11/quadrupolar-nuclei-measured-for-the-first-time-by-zero-field-nmr

#Quadrupolar nuclei measured for the first time by zero-field #NMR: Researchers achieve breakthrough in zero-field nuclear magnetic resonance spectroscopy, paving the way towards benchmarking #QuantumChemistry calculations // #NMRspectroscopy @NatureComms
https://nachrichten.idw-online.de/2024/07/11/quadrupolar-nuclei-measured-for-the-first-time-by-zero-field-nmr

In this blog, RSE Carlos Murilo Romero Rocha introduces qc2: user-friendly, modular software that integrates traditional quantum chemistry codes with modern quantum computing #Software Development Kits (SDKs). Interested in #QuantumChemistry? Read on!

https://blog.esciencecenter.nl/quantum-computing-for-quantum-chemistry-with-qc2-69ee18ef2969?source=friends_link&sk=12c487f356509cb33aebde5cf32f8765

In this blog, RSE Carlos Murilo Romero Rocha introduces qc2: user-friendly, modular software that integrates traditional quantum chemistry codes with modern quantum computing #Software Development Kits (SDKs). Interested in #QuantumChemistry? Read on!

https://blog.esciencecenter.nl/quantum-computing-for-quantum-chemistry-with-qc2-69ee18ef2969?source=friends_link&sk=12c487f356509cb33aebde5cf32f8765

🔬 Join the "Computational and Quantum Chemistry" Telegram channel! 🌐 Explore the world of theoretical, computational, and quantum chemistry with over 1,850 enthusiasts. 🤝 Share knowledge, engage in discussions, and connect with professionals. Click here: t.me/compchemistry 🎉💡🧪 #ChemistryCommunity #QuantumChemistry #ScienceNetworking

A study conducted at the CiTOS Lab potentially reshapes the preparation of high-value compounds in organic chemistry. This innovative approach combines Quantum Chemistry and #Artificial #intelligence enabling the generation of optimized process conditions within minutes, completely waste-free. The project establishes a robust foundation for a radical shift in the approach to preparing high-value organic compounds.
#chemistry #AI #QuantumChemistry #Microfluidic #CiTOS

https://www.molsys.uliege.be/cms/c_12284394/en/a-new-paradigm-for-reaction-optimization-in-organic-chemistry

A study conducted at the CiTOS Lab potentially reshapes the preparation of high-value compounds in organic chemistry. This innovative approach combines Quantum Chemistry and #Artificial #intelligence enabling the generation of optimized process conditions within minutes, completely waste-free. The project establishes a robust foundation for a radical shift in the approach to preparing high-value organic compounds.
#chemistry #AI #QuantumChemistry #Microfluidic #CiTOS

https://www.molsys.uliege.be/cms/c_12284394/en/a-new-paradigm-for-reaction-optimization-in-organic-chemistry

Explore the cutting edge of quantum chemistry in Nicolas Renaud’s latest blog on the eScience Center!🧪

Nicolas showcases practical applications of machine learning, from modelling single particle in a box to refining molecular geometries, offering a glimpse into the future of computational sciences. Join the innovation wave in Quantum Monte Carlo calculations. Read the blog here:⬇️

https://blog.esciencecenter.nl/machine-learning-machinery-for-quantum-chemistry-e6c497368e7d?source=friends_link&sk=9683b7e109a380f88f72f8fbc7bf9d96

#Chemistry #QuantumChemistry #Modelling #Science #MachineLearning #Blogging

First evidence of ‘quantum superchemistry’ in lab ✨

The reactions happen collectively for multiple atoms, rather than atom by atom which is faster and also resulting in same output state.
Big implications for #QuantumComputing, chemistry, physics... 👏

https://news.uchicago.edu/story/uchicago-scientists-observe-first-evidence-quantum-superchemistry-laboratory

#QC #quantum #chemistry #quantumchemistry #computationalchemistry

Well, #Oppenheimer was a GREAT movie 🎥, certain to win multiple #AcademyAwards.

And I might as well give up trying to convince #science students that #QuantumChemistry is ‘sexier’ than #QuantumPhysics. 😂

@gutenberg_org The first #QuantumTheory explaining the quantized properties of atoms was #JohnDalton ‘s #AtomicTheory a century earlier than Planck’s quantum theory and the Franck-Hertz experiment.

His ca 1803 theory explained the quantization of MASS in atoms and molecules! 🤔

#QuantumChemistry #Chemiverse