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Browsing Tag

computational chemistry

5 posts
PPhysics
The Schrödinger equation turns 100
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The Schrödinger equation turns 100

  • February 27, 2026
Key Insights One hundred years ago, the physicist Erwin Schrödinger came up with an equation that rewrote the…
PPhysics
Chemical tuning of quantum spin–electric coupling in molecular magnets
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Chemical tuning of quantum spin–electric coupling in molecular magnets

  • August 28, 2025
The Mn(Me6tren)X compounds The crystallographic structure of Cl derivative 1 is the same as that reported for its…
PPhysics
Experimental determination of partial charges with electron diffraction
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Experimental determination of partial charges with electron diffraction

  • August 21, 2025
Chemical reagents The chemical reagents used in the synthesis experiments include tyrosine (C9H11NO3, 99.0 wt%, Sigma-Aldrich), histidine (C6H9N3O2, 99.0 wt%,…
CComputing
Quantum computing meets AI to fight cancer
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Quantum computing meets AI to fight cancer

  • August 18, 2025
  Drug discovery is notoriously slow; finding a single hit can mean screening a million compounds. For stubborn…
CComputing
Scientists Investigate Use of AI to Speed Analysis of Nuclear Materials
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Scientists Investigate Use of AI to Speed Analysis of Nuclear Materials

  • July 26, 2025
Scientists have tapped artificial intelligence and powerful computing to take a first step to speed up how quickly…
United States
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