G-SchNet for THz Radiation Detection
dataset
posted on 2025-03-10, 09:09 authored by Zsuzsanna Koczor-Benda, Shayantan ChaudhuriShayantan Chaudhuri, Joe Gilkes, Francesco Bartucca, Liming Li, Reinhard MaurerData associated with 'Generative design of functional organic molecules for terahertz radiation detection'. Included are:
- Molecular databases in ASE database (.db) format
- Density functional theory-optimised best candidate molecules in .xyz format
- ASE databases for xTB calculations
Funding
EPSRC Centre for Doctoral Training in Modelling of Heterogeneous Systems
Engineering and Physical Sciences Research Council
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