Matter Modeling Beta
agaitaarino
  • uv.es/gaita
  • Valencia, Spain
  • Member for 1 year, 5 months
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About

Senior postdoctoral fellow in the Molecular Science Institute (ICMol) at the University of Valencia (Spain). Coordinates a small research team on Molecular Magnetism and Quantum Computing within the large Research Unit in Molecular Materials. ERC project downloadable at "A Chemical Approach to Molecular Spin Qubits: Decoherence and Organisation of Rare Earth Single Ion Magnets " (DECRESIM) including not only the extended synopsis but also the full scientific proposal.

Recent highlight result: SIMDAVIS dashboard, for (lanthanide-based) Single Ion Magnets data visualization.

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26 How to map molecular vibrations into lattice phonons? Apr 30 '20
19 Are there dashboards displaying experimental properties of molecular materials? May 12
18 Retrieving Translational and Rotational Modes May 7 '20
17 Extract coordination sphere from crystal structure Apr 30 '20
17 Best partial atomic charges estimate for crystal field purposes? Apr 30 '20
16 Does the thermal evolution of molecular structures critically affect the validity of the calculated magnetic anisotropy? May 7 '20
11 How to evaluate spin exchange parameters of a magnetic material using DFT? Apr 30 '20
8 How does magnetic anisotropy cause stable long range magnetic ordering in quasi-one-dimensional solids? May 7 '20
5 What are properties of interest for energy storage materials? Jun 22
4 Best protocol for finding liquid–solid coexistence curve in molecular dynamics? Jun 8
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