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physics.chem-ph2026
A Comprehensive Experimental and Theoretical Spectroscopic Study of Proteinogenic Amino Acids
Ann S. Y. Lu, Prajna Bhatt, Nathalie K. Fernando +2
Amino acids are essential building blocks of life, yet our understanding of their chemistry and electronic structure in the solid state remains limited. This is particularly import…
physics.chem-ph2025
Combining the Maximum Overlap Method with Multiwavelets for Core-Ionisation Energy Calculations
Niklas Göllmann, Matthew R. Ludwig, Peter Wind +2
We present a protocol for computing core-ionisation energies for molecules, which is essential for reproducing X-Ray photoelectron spectroscopy experiments. The electronic structur…