Sfoglia per ???browse.type.metadata.discipline??? Chimica e Geologia
Polarizability and optical rotation calculated from the approximate coupled cluster singles and doubles CC2 linear response theory using cholesky decompositions
2004 Pedersen, Thomas Bondo; De Merás, Alfredo M. J. S.; Koch, Henrik
Polarizable atomistic approaches to model electronic properties of complex molecular systems
2022 Ambrosetti, Matteo
Polarizable dielectric model of solvation with inclusion of charge penetration effects.
2001 Cossi, M.; Rega, N.; Scalmani, G.; Barone, Vincenzo
Polarizable Embedding Approach for the Analytical Calculation of Raman and Raman Optical Activity Spectra of Solvated Systems
2017 Giovannini, Tommaso; Olszowka, MARTA KINGA; Egidi, Franco; Cheeseman, James R; Scalmani, Giovanni; Cappelli, Chiara
A polarizable embedding approach to second harmonic generation (SHG) of molecular systems in aqueous solutions
2018 Giovannini, Tommaso; Ambrosetti, Matteo; Cappelli, Chiara
Polarizable force fields and polarizable continuum model: a fluctuating charges/PCM approacg. I: theory and implementation
2011 F., Lipparini; Barone, Vincenzo
Polarizable QM/MM Approach with Fluctuating Charges and Fluctuating Dipoles: the QM/FQFμ model
2019 Giovannini, Tommaso; Puglisi, Alessandra; Ambrosetti, Matteo; Cappelli, Chiara
Polarizable QM/MM Approaches for Molecular Excited States in Complex Environments
2023 Skoko, Sulejman
A polarizable three-layer frozen density embedding/molecular mechanics approach
2021 Egidi, Franco; Angelico, Sara; Lafiosca, Piero; Giovannini, Tommaso; Cappelli, Chiara
POLY 606-A Molecular Dynamics Approach to the Supramolecular Structure of Collagen and Related Binding Properties
2006 F., Ciardelli; S., Bronco; Cappelli, Chiara; S., Monti
Polydopamine and Eumelanin: From Structure-Property Relationships to a Unified Tailoring Strategy
2014 D'Ischia, Marco; Napolitano, Alessandra; Ball, Vincent; Chen Chun, Teh; Buehler, Markus
POLYMERS FROM NATURALLY OCCURRING PHENOLS AS NOVEL BIOINSPIRED ANTIOXIDANTS
2015 Napolitano, A.; Panzella, L.; D'Errico, G.; Verotta, L.; Caneva, E.; D'Ischia, M.
Porin flexibility in Providencia stuartii: cell-surface-exposed loops L5 and L7 are markers of Providencia porin OmpPst1
2017 Tran, Que-Tien; Maigre, Laure; D'Agostino, Tommaso; Ceccarelli, Matteo; Winterhalter, Mathias; Pagès, Jean-Marie; Davin-Regli, Anne
Possible scenarios for SiS formation in the interstellar medium: Electronic structure calculations of the potential energy surfaces for the reactions of the SiH radical with atomic sulphur and S2
2018 Rosi, Marzio; Mancini, Luca; Skouteris, Dimitrios; Ceccarelli, Cecilia; Faginas Lago, Noelia; Podio, Linda; Codella, Claudio; Lefloch, Bertrand; Balucani, Nadia
Potential decomposition in the multiconfiguration time-dependent Hartree study of the confined H atom
2011 Skouteris, Dimitrios; A., Lagana
Potential energy surface of fluoroxene: Experiment and theory
2016 Uriarte, Iciar; Écija, Patricia; Spada, Lorenzo; Zabalza, Eneko; Lesarri, Alberto; Basterretxea, Francisco J.; Fernández, José A.; Caminati, Walther; Cocinero, Emilio J.
Potential Energy Surfaces and Charge Transfer of PAH-Sodium-PAH Complexes
2016 Hjertenæs, Eirik; Andersson, Stefan; Koch, Henrik
Potential-Energy Surfaces for Ring-Puckering Motions of Flexible Cyclic Molecules through Cremer-Pople Coordinates: Computation, Analysis, and Fitting
2019 Paoloni, Lorenzo; Rampino, Sergio; Barone, Vincenzo
Powering tyrosol antioxidant capacity and osteogenic activity by biocatalytic polymerization
2016 Antenucci, Stefano; Panzella, Lucia; Farina, Hermes; Ortenzi, Marco Aldo; Caneva, Enrico; Martinotti, Simona; Ranzato, Elia; Burlando, Bruno; D'Ischia, Marco; Napolitano, Alessandra; Verotta, Luisella
Practical one-pot conversion of 17b -estradiol to 10 b -hydroxy- (p-quinol) and 10 b -chloro-17 b -hydroxyestra-1,4-dien-3-one
2006 L., Lista; Manini, Paola; Napolitano, Alessandra; Pezzella, Alessandro; D'Ischia, Marco
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