Disclosing Early Excited State Relaxation Events in Prototypical Linear Carbon Chains.
Spoke: Spoke 6 Ambito: Ecological transition based on HPC & data technology Autori: Piotr Kabaciński, Pietro Marabotti, Daniele Fazzi, Vasilis Petropoulos, Andrea Iudica, Patrick Serafini, Giulio Cerullo, Carlo S. Casari, Margherita Zavelani-Rossi. Nome Rivista o serie: Journal of the American Chemical Society Editore: ACS publications Accessibilità: Open Access Leggi qui: doi.org/10.1021/jacs.3c04163
Revealing the interplay between the structural complexity of triphenylamine redox derivatives and their charge transport processes via computational modeling.
Spoke: Spoke 6 Ambito: Ecological transition based on HPC & data technology Autori: Robert Herzhoff, Fabrizia Negri, Klaus Meerholz, Daniele Fazzi. 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/D3TC02206D
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 […]
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
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 […]
Dimethyl carbonate as a green alternative to acetonitrile in reversed-phase liquid chromatography. Part I: Separation of small molecules.
Spoke: Spoke 5 Ambito: Circular Economy and Blue Economy Autori: Simona Felletti, Matteo Spedicato, Desiree Bozza, Chiara De Luca, Francesco Presini, Pier Paolo Giovannini, Marco Carraro, Marco Macis, Alberto Cavazzini, Martina Catani, Antonio Ricci, Walter Cabri. Nome Rivista o serie: Journal of Chromatography A Editore: Elsevier Accessibilità: Open Access – CC BY-NC-ND Leggi qui: doi.org/10.1016/j.chroma.2023.464477
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
Time-Resolved X-ray Absorption Spectroscopy: An MCTDH Quantum Dynamics Protocol.
Spoke: Spoke 6 Ambito: Ecological transition based on HPC & data technology Autori: Francesco Segatta, Flavia Aleotti, Francesco Montorsi, Marco Garavelli, Artur Nenov. Nome Rivista o serie: Journal of Chemical Theory and Computations Editore: American Chemical Society Accessibilità: Restricted Leggi qui: dx.doi.org/10.1021/acs.jctc.3c00953
On-site and intersite Hubbard corrections in magnetic monolayers: The case of FePS3 and CrI3.
Spoke: Spoke 6 Ambito: Ecological transition based on HPC & data technology Autori: Fatemeh Haddadi, Edward Linscott, Iurii Timrov, Nicola Marzari, Marco Gibertini. Nome Rivista o serie: Physical Review Materials Editore: American Physical Society Accessibilità: Restricted Leggi qui: doi.org/10.1103/PhysRevMaterials.8.014007
Microscopic nature of the charge-density wave in the kagome superconductor RbV3Sb5.
Spoke: Spoke 6 Ambito: Ecological transition based on HPC & data technology Autori: Jonathan Frassineti, Pietro Bonfà, Giuseppe Allodi, Erick Garcia, Rong Cong, Brenden R. Ortiz, Stephen D Wilson, Roberto De Renzi, Vesna F. Mitrović, Samuele Sanna. Nome Rivista o serie: Physical Review Research Editore: APS Accessibilità: CC-BY-4.0 Leggi qui: doi.org/10.1103/PhysRevResearch.5.L012017
