Solid state solvation: a fresh view.
Spoke: Spoke 6 Ambito: Ecological transition based on HPC & data technology Autori: Brunella Bardi, Davide Giavazzi, Elena Ferrari, Alessandro Iagatti, Mariangela Di Donato, D. K. Andrea Phan Huu, Francesco Di Maiolo, Cristina Sissa, Matteo Masino, Andrea Lapini, Anna Painelli. Nome Rivista o serie: Materials Horizons Editore: The Royal Society of Chemistry’s Accessibilità: Restricted Leggi […]
Ubiquitous Order‐Disorder Transition in the Mn Antisite Sublattice of the (MnBi2Te4)(Bi2Te3)n Magnetic Topological Insulators
Spoke: Spoke 6 Ambito: Ecological transition based on HPC & data technology Autori: Manaswini Sahoo, Ifeanyi John Onuorah, Laura Christina Folkers, Ekaterina Kochetkova, Evgueni V. Chulkov, Mikhail M. Otrokov, Ziya S. Aliev, Imamaddin R. Amiraslanov, Anja U. B. Wolter, Bernd Büchner, Laura Teresa Corredor, Chennan Wang, Zaher Salman, Anna Isaeva, Roberto De Renzi, Giuseppe Allodi […]
Accurate and Transferable Machine Learning Potential for Molecular Dynamics Simulation of Sodium Silicate Glasses.
Spoke: Spoke 6 Ambito: Ecological transition based on HPC & data technology Autori: Marco Bertani, Thibault Charpentier, Francesco Faglioni, Alfonso Pedone. Nome Rivista o serie: Journal of Chemical Theory and Computation Editore: ACS Accessibilità: Traditional publishing model Leggi qui: doi.org/10.1021/acs.jctc.3c01115
Accelerating NMR Shielding Calculations Through Machine Learning Methods: Application to Magnesium Sodium Silicate Glasses.
Spoke: Spoke 6 Ambito: Ecological transition based on HPC & data technology Autori: Marco Bertani, Alfonso Pedone, Francesco Faglioni, Thibault Charpentier. Nome Rivista o serie: ChemPhysChem Editore: Chemistry Europe Accessibilità: Open Access Leggi qui: doi.org/10.1002/cphc.202300782
Disorder-resilient transition of helical to conical ground states in M1/3NbS2, M=Cr,Mn
Spoke: Spoke 6 Ambito: Ecological transition based on HPC & data technology Autori: Manaswini Sahoo, Pietro Bonfà, Amelia. E. Hall, Daniel. A. Mayoh, Laura T. Corredor, Anja U.B. Wolter, Bernd Büchner, Geetha Balakrishnan, Roberto De Renzi, Giuseppe Allodi. Nome Rivista o serie: Editore: Accessibilità: Open Access CC BY-NC-ND 4.0 Leggi qui: doi.org/10.48550/arXiv.2410.01631
Chiroptical properties of cyanine aggregates: hierarchical modelling from monomers to bundles.
Spoke: Spoke 6 Ambito: Ecological transition based on HPC & data technology Autori: Francesco Bertocchi, Shahana Nizar, Cristina Sissa, Minghao Li, Thomas W. Ebbesen, Cyriaque Genet, Anna Painelli. Nome Rivista o serie: Chemical Science Editore: RSC Accessibilità: Open Access Leggi qui: doi.org/10.1039/D4SC04968C
Quenching of low-energy optical absorption in bilayer polytypes.
Spoke: Spoke 6 Ambito: Ecological transition based on HPC & data technology Autori: Matteo Zanfrognini, Miki Bonacci, Fulvio Paleari, Elisa Molinari, Alice Ruini, Andrea Ferretti, Marilia J. Caldas, Daniele Varsano. Nome Rivista o serie: Physical Review Materials Editore: APS Accessibilità: Restricted Leggi qui: doi.org/10.1103/PhysRevMaterials.7.064006
A Marvel of Chiral Squaraine Aggregates: Chiroptical Spectra beyond the Exciton Model.
Spoke: Spoke 6 Ambito: Ecological transition based on HPC & data technology Autori: Davide Giavazzi, Marvin F. Schumacher, Luca Grisanti, Mattia Anzola, Francesco Di Maiolo, Jennifer Zablocki, Arne Lützen, Manuela Schiek, Anna Painelli. Nome Rivista o serie: Journal of Material Chemistry C Editore: The Royal Society of Chemistry’s Accessibilità: Open Access Leggi qui: doi.org/10.1039/D2TC05555D
Aggregates of Cyanine Dyes: When Molecular Vibrations and Electrostatic Screening Make the Difference.
Spoke: Spoke 6 Ambito: Ecological transition based on HPC & data technology Autori: Francesco Bertocchi, Andrea Delledonne, Guillem Vargas-Nadal, Francesca Terenziani, Anna Painelli, Cristina Sissa. Nome Rivista o serie: The Journal of Physical Chemistry C Editore: ACS publications Accessibilità: Open Access Leggi qui: doi.org/10.1021/acs.jpcc.3c01253
A first-principles study of self-healing binders for next-generation Si-based lithium-ion batteries.
Spoke: Spoke 6 Ambito: Ecological transition based on HPC & data technology Autori: Elena Degoli, Alice Ruini, Rita Magri, Michele Aparecida Salvador, Rita Maji. Nome Rivista o serie: Materials Today Chemistry Editore: Elsevier Accessibilità: Open Access, Creative Commons Attribution 4.0 licence. Leggi qui: doi.org/10.1016/j.mtchem.2023.101474