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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

  • 27 February 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

  • 28 August 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

  • 21 August 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

  • 18 August 2025
  Drug discovery is notoriously slow; finding a single hit can mean screening a million compounds. For stubborn…
PPhysics
Coupling experiment and theory to push the state-of-the-art in X-ray spectroscopy
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Coupling experiment and theory to push the state-of-the-art in X-ray spectroscopy

  • 31 May 2025
Lamberti, C. & Van Bokhoven, J. A. (eds) X-Ray Absorption and X-Ray Emission Spectroscopy: Theory and Applications (Wiley,…
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