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Results: 3

Daniel Bosch, Jun Wang, Lluís Blancafort
Fingerprint-based deep neural networks can model thermodynamic and optical properties of eumelanin DHI dimers
Chem. Sci., 2022, 13, 8942-8946
DOI: 10.1039/D2SC02461F
Keywords: Computational chemistry, Density Functional Theory, Excited states, Machine learning, Melanin

Lluís Blancafort, Jun Wang
Stability and optical absorption of a comprehensive virtual library of minimal eumelanin oligomer models
Angew. Chem. Int. Ed., 2021, 60, 18800-18809
DOI: 10.1002/anie.202106289
Keywords: Computational chemistry, Density Functional Theory, Excited states, Photochemistry, Spectroscopy

Josep Albero, Alfonso Vidal, Annapaola Migani, Patricia Concepción, Lluís Blancafort, Hermenegildo García
Phosphorus-Doped Graphene as a Metal-Free Material for Thermochemical Water Reforming at Unusually Mild Conditions
ACS Sustainable Chem. Eng., 2019, 7, 838-846
DOI: 10.1021/acssuschemeng.8b04462
Keywords: Catalysis, Density Functional Theory, Reaction mechanisms

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