Sfoglia per ???browse.type.metadata.discipline??? Chimica e Geologia
Reliable NMR chemical shifts for molecules of biological interest in condensed phases by methods rooted in the density functional theory
2004 C., Benzi; O., Crescenzi; M., Pavone; Barone, Vincenzo
Reliable Structural, Thermodynamic, and Spectroscopic Properties of Organic Molecules Adsorbed on Silicon Surfaces from Computational Modeling: the Case of Glycine@Si(100)
2011 Carnimeo, I.; Biczysko, M.; Bloino, J.; Barone, Vincenzo
Reliable vibrational wavenumbers for C=O and N-H stretchings of isolated and hydrogen-bonded nucleic acid bases
2016 Fornaro, Teresa; Biczysko, MALGORZATA AGNIESZKA; Bloino, Julien; Barone, Vincenzo
Remarkable Chichibabin-type cyclotrimerisation of 3-nitrotyrosine, tyrosine and phenylalanine to 3,5-diphenylpyridine derivatives induced by hypochlorous acid
2005 Panzella, L.; DI DONATO, P.; Comes, S.; Napolitano, A.; Palumbo, A.; D'Ischia, M.
Replacing nitrogen by sulfur: from structurally disordered eumelanins to regioregular thiomelanin polymers
2017 Iacomino, Mariagrazia; Mancebo aracil, Juan; Guardingo, Mireia; Martín, Raquel; D'Errico, Gerardino; Perfetti, Marco; Manini, Paola; Crescenzi, Orlando; Busqué, Félix; Napolitano, Alessandra; D'Ischia, Marco; Sedó, Josep; Ruiz molina, Daniel
Representation of potential energy surfaces by discrete polynomials: proton transfer in malonaldehyde
2000 Aquilanti, V.; Capecchi, G.; Cavalli, S.; Adamo, C.; Barone, Vincenzo
Research note: Scf calculations of the nmr shielding tensor for the ethylenic carbon atom in C3Cl4
1995 Jaszuński, Michał; Helgaker, Trygve; Ruud, Kenneth; Jørgensen, Poul; Bak, Keld L.; Koch, Henrik
Resolving the notorious case of conical intersections for coupled cluster dynamics
2017 Kjønstad, Eirik F.; Koch, Henrik
Resonance-mediated chemical reaction: F+HD --> HF + D
2000 Skodje, Rt; Skouteris, Dimitrios; Manolopoulos, De; Lee, Sh; Dong, F; Liu, K.
Response functions in the CC3 iterative triple excitation model
1995 Christiansen, Ove; Koch, Henrik; Jørgensen, Poul
Resveratrol-based benzoselenophenes with an enhanced antioxidant and chain breaking capacity
2015 Tanini, Damiano; Panzella, Lucia; Amorati, Riccardo; Capperucci, Antonella; Pizzo, Eliodoro; Napolitano, Alessandra; Menichetti, Stefano; D'Ischia, Marco
Reusable melanin-based biosorbents for efficient methylene blue removal: the new frontier of fungi-inspired allomelanin coatings for sustainable water remediation processes
2023 Lino, Valeria; Castaldo, Rachele; Gentile, Gennaro; Manini, Paola
Reversible vapochromic response of polymer films doped with a highly emissive molecular rotor
2014 Minei, Pierpaolo; Koenig, Matthias; Battisti, Antonella; Ahmad, Muzaffer; Barone, Vincenzo; Torres, Tomas; Guldi, Dirk M.; Brancato, Giuseppe; Bottari, Giovanni; Pucci, Andrea
Rich Collection of n-Propylamine and Isopropylamine Conformers: Rotational Fingerprints and State-of-the-Art Quantum Chemical Investigation
2020 Melosso, Mattia; Melli, Alessio; Spada, Lorenzo.; Zheng, Yang; Chen, Junhua; Li, Meng; Lu, Tao; Feng, Gang; Gou, Qian; Dore, Luca; Barone, Vincenzo; Puzzarini, Cristina
Ring Vibrations to Sense Anionic Ibuprofen in Aqueous Solution as Revealed by Resonance Raman
2022 Gomez, S.; Rojas-Valencia, N.; Giovannini, T.; Restrepo, A.; Cappelli, C.
The ro-vibrational analysis of thev4fundamental band of CF3Br from jet-cooled diode laser and FTIR spectra in the 8.3-μm region
2014 Canè, Elisabetta; Villa, Mattia; Tarroni, Riccardo; Tamassia, Filippo; Pietropolli Charmet, Andrea; Tasinato, Nicola; Stoppa, Paolo; Giorgianni, Santi
A robust all-atom model for LCAT generated by homology modeling
2015 Segrest, Jere P.; Jones, Martin K.; Catte, Andrea; Thirumuruganandham, Saravana P.
Role and Effective Treatment of Dispersive Forces in Materials: Polyethylene and Graphite Crystals as Test Cases
2009 Barone, Vincenzo; M., Casarin; D., Forrer; M., Pavone; M., Sambi; A., Vittadini
The role of chaperones in iron–sulfur cluster biogenesis
2018 Puglisi, Rita; Pastore, Annalisa
The role of dispersion correction to DFT for modelling weakly bound molecular complexes in the ground and excited electronic states
2008 Barone, Vincenzo; M., Biczysko; M., Pavone
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