147 citations
- Centre National de la Recherche ScientifiqueFR5 papers
- Institució Catalana de Recerca i Estudis AvançatsES4 papers
- University of PotsdamDE4 papers
- Institut de Recerca en Energia de CatalunyaES3 papers
- École Polytechnique Fédérale de LausanneCH2 papers
- Imperial College LondonGB2 papers
- Institut polytechnique de GrenobleFR2 papers
- Jožef Stefan InstituteSI2 papers
- Scuola Internazionale Superiore di Studi AvanzatiIT2 papers
- Sorbonne UniversitéFR2 papers
- Tampere UniversityFI2 papers
- Technical University of MunichDE2 papers
18 papers
The need to implement FAIR principles in biomolecular simulations
Rommie Amaro, Johan Åqvist, Ivet Bahar +125
This letter illustrates the opinion of the molecular dynamics (MD) community on the need to adopt a new FAIR paradigm for the use of molecular simulations. It highlights the necess…
Explainable machine learning for predicting shellfish toxicity in the Adriatic Sea using long-term monitoring data of HABs
Martin Marzidovšek, Janja Francé, Vid Podpečan +3
In this study, explainable machine learning techniques are applied to predict the toxicity of mussels in the Gulf of Trieste (Adriatic Sea) caused by harmful algal blooms. By analy…
Ion Intercalation in Lanthanum Strontium Ferrite for Aqueous Electrochemical Energy Storage Devices
Yunqing Tang, Francesco Chiabrera, Alex Morata +10
Ion intercalation of perovskite oxides in liquid electrolytes is a very promising method for controlling their functional properties while storing charge, which opens the potential…
Phen-DC 3 Induces Refolding of Human Telomeric DNA into a Chair-Type Antiparallel G-Quadruplex through Ligand Intercalation
Anirban Ghosh, Marko Trajkovski, Marie-paule Teulade-Fichou +2
Human telomeric G-quadruplex DNA structures are attractive anticancer drug targets, but the target's polymorphism complicates the drug design: different ligands prefer different fo…
Infrared spectra in amorphous alumina: a combined ab initio and experimental study
L. Giacomazzi, N. S. Shcheblanov, M. E. Povarnitsyn +5
We present a combined study based on experimental measurements of infrared (IR) dielectric function and first-principles calculations of IR spectra and vibrational density of state…
Isotope Exchange Raman Spectroscopy (IERS): a novel technique to probe physicochemical processes
Alexander Stangl, Dolors Pla, Caroline Pirovano +7
We have developed a novel in situ methodology for the direct study of mass transport properties in oxides with spatial and unprecedented time resolution, based on Raman spectroscop…