A first peek into sub-picosecond dynamics of spin energy levels in magnetic biomolecules

6533b839fe1ef96bd12a5a41

RESEARCH PRODUCT

A first peek into sub-picosecond dynamics of spin energy levels in magnetic biomolecules

Iñaki Tuñón Alejandro Gaita-ariño Kirill Zinovjev Lorena E. Rosaleny

subject

Materials science Time Factors General Physics and Astronomy 02 engineering and technology Molecular Dynamics Simulation 010402 general chemistry 01 natural sciences Molecular physics Vibration Crystal Molecular dynamics Metalloproteins Peek Physical and Theoretical Chemistry Spin-½ chemistry.chemical_classification Biomolecule Magnetic Phenomena 021001 nanoscience & nanotechnology 0104 chemical sciences Vibration chemistry Picosecond Thermodynamics Condensed Matter::Strongly Correlated Electrons 0210 nano-technology Energy (signal processing)

description

We estimate the time- and temperature-evolution of spin energy levels in a metallopeptide by combining molecular dynamics with crystal field analysis. Fluctuations of tens of cm-1 for spin energy levels at fs times gradually average out at longer times. We confirm that local vibrations are key in spin dynamics.

year	journal	country	edition	language
2019-05-14	Physical Chemistry Chemical Physics

10.1039/c9cp01909j http://dx.doi.org/10.1039/c9cp01909j

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