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#quantumchemistry — Public Fediverse posts

Live and recent posts from across the Fediverse tagged #quantumchemistry, aggregated by home.social.

  1. `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.`

    doi.org/10.1016/j.chempr.2026.

    #Thorium #quantumChemistry

  2. `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.`

    doi.org/10.1016/j.chempr.2026.

    #Thorium #quantumChemistry

  3. `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.`

    doi.org/10.1016/j.chempr.2026.

    #Thorium #quantumChemistry

  4. `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.`

    doi.org/10.1016/j.chempr.2026.

    #Thorium #quantumChemistry

  5. `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.`

    doi.org/10.1016/j.chempr.2026.

    #Thorium #quantumChemistry

  6. 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

  7. 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

  8. 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

  9. 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

  10. 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

  11. Universität Heidelberg @uniheidelberg@bawü.social ·

    ERC Advanced Grants für Wissenschaftler der Universität Heidelberg – Förderungen des Europäischen Forschungsrates für Projekte an der Ruperto Carola und am Zentralinstitut für Seelische Gesundheit uni-heidelberg.de/de/newsroom/
    _________

    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 uni-heidelberg.de/en/newsroom/

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

  12. Universität Heidelberg @uniheidelberg@bawü.social ·

    ERC Advanced Grants für Wissenschaftler der Universität Heidelberg – Förderungen des Europäischen Forschungsrates für Projekte an der Ruperto Carola und am Zentralinstitut für Seelische Gesundheit uni-heidelberg.de/de/newsroom/
    _________

    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 uni-heidelberg.de/en/newsroom/

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

  13. Universität Heidelberg @uniheidelberg@bawü.social ·

    ERC Advanced Grants für Wissenschaftler der Universität Heidelberg – Förderungen des Europäischen Forschungsrates für Projekte an der Ruperto Carola und am Zentralinstitut für Seelische Gesundheit uni-heidelberg.de/de/newsroom/
    _________

    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 uni-heidelberg.de/en/newsroom/

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

  14. Universität Heidelberg @uniheidelberg@bawü.social ·

    ERC Advanced Grants für Wissenschaftler der Universität Heidelberg – Förderungen des Europäischen Forschungsrates für Projekte an der Ruperto Carola und am Zentralinstitut für Seelische Gesundheit uni-heidelberg.de/de/newsroom/
    _________

    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 uni-heidelberg.de/en/newsroom/

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

  15. Universität Heidelberg @uniheidelberg@bawü.social ·

    ERC Advanced Grants für Wissenschaftler der Universität Heidelberg – Förderungen des Europäischen Forschungsrates für Projekte an der Ruperto Carola und am Zentralinstitut für Seelische Gesundheit uni-heidelberg.de/de/newsroom/
    _________

    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 uni-heidelberg.de/en/newsroom/

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

  16. 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
    sflorg.com/2026/06/phy06142601

  17. 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
    sflorg.com/2026/06/phy06142601

  18. 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
    sflorg.com/2026/06/phy06142601

  19. 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
    sflorg.com/2026/06/phy06142601

  20. 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
    sflorg.com/2026/06/phy06142601

  21. 🙂 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

  22. 🙂 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

  23. 🙂 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

  24. 🙂 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

  25. 🎉 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: doi.org/10.1021/acs.jnatprod.6

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

  26. 🎉 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: doi.org/10.1021/acs.jnatprod.6

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

  27. 🎉 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: doi.org/10.1021/acs.jnatprod.6

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

  28. 🎉 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: doi.org/10.1021/acs.jnatprod.6

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

  29. 🎉 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: doi.org/10.1021/acs.jnatprod.6

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

  30. 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

    newsletter.tf/nvidia-cu-est-gp

  31. `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.`

    doi.org/10.1103/71yp-fqns

    #quantum #physics #chemistry #quantumChemistry #QM

  32. `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.`

    doi.org/10.1103/71yp-fqns

    #quantum #physics #chemistry #quantumChemistry #QM

  33. `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.`

    doi.org/10.1103/71yp-fqns

    #quantum #physics #chemistry #quantumChemistry #QM

  34. `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.`

    doi.org/10.1103/71yp-fqns

    #quantum #physics #chemistry #quantumChemistry #QM

  35. `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.`

    doi.org/10.1103/71yp-fqns

    #quantum #physics #chemistry #quantumChemistry #QM

  36. Quantum Computing Built An Impossible Molecule — With Big Implications

    Isosurface of the Dyson orbital, taken from Piccinelli, Samuele, et al., “Exploring pathways towards quantum advantage in quantum…
    #NewsBeep #News #Physics #drugdiscovery #IBMQuantum #Materialsscience #Quantum #Quantumchemistry #QuantumComputing #Science #UK #UnitedKingdom
    newsbeep.com/uk/505356/