Sfoglia per Chimica e Geologia
Assessment of a combined QM/MM approach for the study of large nitroxide systems in vacuo and in condensed phases
1998 Barone, Vincenzo; Bencini, A.; Cossi, M.; Di Matteo, A.; Mattesini, M.
Assessment of a computational strategy approaching spectroscopic accuracy for structure, magnetic properties and vibrational frequencies of organic free radicals: the F2CN and F2BO case
2008 C., Puzzarini; Barone, Vincenzo
Assessment of density functionals for van der Waals complexes of sodium and benzene
2013 Hjertenæs, Eirik; Andersson, Stefan; Koch, Henrik
Assessment of Electron Propagator Methods for the Simulation of Vibrationally Resolved Valence and Core Photoionization Spectra
2017 Baiardi, A.; Paoloni, L.; Barone, V.; Zakrzewski, V. G.; Ortiz, J. V.
Assessment of models and methodologies for the study of the effects of nuclear motions in molecular spectroscopies
2020 Paoloni, Lorenzo
Assessment of Multi-Scale Approaches for Computing UV-Vis Spectra in Condensed Phases: Toward an Effective yet Reliable Integration of Variational and Perturbative QM/MM Approaches
2019 Del Galdo, S.; Chandramouli, B.; Mancini, G.; Barone, V.
Association between single nucleotide polymorphisms (SNPs) and milk production traits in Italian Brown cattle
2013 Mancini, Giordano; Nicolazzi, E. L.; Valentini, A.; Chillemi, G.; Ajmone Marsan, P.; Santus, E.; Pariset, L.
Astrochemistry and Astrobiology: Materials Sciencein Wonderland?
2019 D'Ischia, M.; Manini, P.; Moracci, M.; Saladino, R.; Ball, V.; Thissen, H.; Evans, R. A.; Puzzarini, C.; Barone, V.
Asymmetric hydrogenation of 1-aryl substituted-3,4-dihydroisoquinolines with iridium catalysts bearing different phosphorus-based ligands
2020 Facchetti, G.; Christodoulou, M. S.; Binda, E.; Fuse', M.; Rimoldi, I.
Asymmetric Hydrogenation vs Transfer Hydrogenation in the Reduction of Cyclic Imines
2018 Facchetti, G.; Bucci, R.; Fuse', M.; Rimoldi, I.
Asymmetric Reactions Enabled by Cooperative Enantioselective Amino- and Lewis Acid Catalysis
2020 Cozzi, Pier Giorgio; Gualandi, Andrea; Potenti, Simone; Calogero, Francesco; Rodeghiero, Giacomo
ATIRS package: A program suite for the rovibrational analysis of infrared spectra of asymmetric top molecules
2007 Tasinato, N.; Pietropolli Charmet, A.; Stoppa, P.
Atomic integral driven second order polarization propagator calculations of the excitation spectra of naphthalene and anthracene
2000 Bak, Keld L.; Koch, Henrik; Oddershede, Jens; Christiansen, Ove; Sauer, Stephan P. A.
Atomistic Models for Plasmonics: from Metal Nanostructures to Molecular Plasmonics
2025 Nicoli, Luca
Atomistic Multiscale Modeling of Colloidal Plasmonic Nanoparticles
2024 Nicoli, Luca; Sodomaco, Sveva; Lafiosca, Piero; Giovannini, Tommaso; Cappelli, Chiara
Atomistic multiscale modeling of surface-enhanced IR absorption
2025 Sodomaco, S.; Lafiosca, P.; Giovannini, T.; Cappelli, C.
Atomistic QM/Classical Modeling of Surface-Enhanced Infrared Absorption
2026 Sodomaco, Sveva; Lafiosca, Piero; Giovannini, Tommaso; Cappelli, Chiara
Atropodiastereoselectivity in solid state BINOL synthesis: Leads from the estradiol platform
2012 Lista, Liliana; Pezzella, Alessandro; Manini, Paola; Napolitano, Alessandra; D'Ischia, Marco
Atypical Structural and pi-Electron Features of a Melanin Polymer That Lead to Superior Free-Radical-Scavenging Properties
2013 Panzella, Lucia; Gentile, G.; D'Errico, Gerardino; Della Vecchia, Nicola Fyodor; Errico, M. E.; Napolitano, Alessandra; Carfagna, Cosimo; D'Ischia, Marco
Automated simulation of gas-phase reactions on distributed and cloud computing infrastructures
2017 Rampino, Sergio; Storchi, Loriano; Laganà, Antonio
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