Sfoglia per Chimica e Geologia
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
ROLE OF HARTREE-FOCK EXCHANGE IN DENSITY-FUNCTIONAL THEORY - SOME ASPECTS OF THE CONFORMATIONAL POTENTIAL-ENERGY SURFACE OF GLYCINE IN THE GAS-PHASE
1994 Lelj, F; Adamo, C; Barone, Vincenzo
The role of hydrogen bonding in the Raman spectral signals of caffeine in aqueous solution
2024 Gómez, Sara; Cappelli, Chiara
Role of Polar and Enthalpic Effects in the Addition of Methyl Radical to Substituted Alkenes: a Density-Functional Study Including Solvent Effects
1998 R., Arnaud; N., Bugaud; V. V., Etere; Barone, Vincenzo
Role of solvent, pH, and molecular size in excited-state deactivation of key eumelanin building blocks: implications for melanin pigment photostability
2008 Gauden, M.; Pezzella, A.; Panzella, L.; NEVES-PETERSEN, M. T.; Skovsken, E.; Petersen, S. B.; Mullen, K. M.; Napolitano, A.; D'Ischia, M.; Sundstrom, V.
Role of specific solute-solvent interactions on the photophysical properties of distyryl substituted BODIPY derivatives
2020 Fortino, Mariagrazia; Collini, Elisabetta; Pedone, Alfonso; Bloino, Julien
The Role of Spike Protein Mutations in the Infectious Power of SARS‐COV‐2 Variants: A Molecular Interaction Perspective
2021 Gómez, Santiago A.; Rojas‐valencia, Natalia; Gómez, Sara; Cappelli, Chiara; Restrepo, Albeiro
The role of state-of-the-art quantum-chemical calculations in astrochemistry : formation route and spectroscopy of ethanimine as a paradigmatic case
2020 Baiano, C.; Lupi, J.; Tasinato, N.; Puzzarini, C.; Barone, V.
Role of surface defects in CO2 adsorption and activation on CuFeO2 delafossite oxide
2020 Baiano, Carmen; Schiavo, Eduardo; Gerbaldi, Claudio; Bella, Federico; Meligrana, Giuseppina; Talarico, Giovanni; Maddalena, Pasqualino; Pavone, Michele; Muñoz-García, Ana B.
Role of surface oxygen vacancies in photoluminescence of tin dioxide nanobelts
2009 F., Trani; M., Causà; S., Lettieri; A., Setaro; D., Ninno; Barone, Vincenzo; P., Maddalena
The role of Tat peptide self-aggregation in membrane pore stabilization: insights from a computational study
2017 Akhunzada, MUHAMMAD JAN; Chandramouli, Balasubramanian; Bhattacharjee, Nicholus; Macchi, Sara; Cardarelli, Francesco; Brancato, Giuseppe
The role of the multiconfigurational character of nitronyl-nitroxide in the singlet-triplet energy gap of its diradicals
2018 Barone, Vincenzo; Cacelli, Ivo; Ferretti, Alessandro
Rotational and alignment effects in a wave packet calculation for the Cl+H-2 reaction
2004 Skouteris, Dimitrios; Laganà, A; Capecchi, G; Werner, Hj
Rotational and alignment effects in multisurface wavepacket calculations for the Cl + H2 reaction
2004 Skouteris, Dimitrios; A., Lagana'; G., Capecchi; H. J., Werner
Rotational and Infrared Spectroscopy of Ethanimine: A Route toward Its Astrophysical and Planetary Detection
2018 Melli, Alessio; Melosso, Mattia; Tasinato, Nicola; Bosi, Giulio; Spada, Lorenzo; Bloino, Julien; Mendolicchio, Marco; Dore, Luca; Barone, Vincenzo; Puzzarini, Cristina
Rotational Spectra of Unsaturated Carbon Chains Produced by Pyrolysis: The Case of Propadienone, Cyanovinylacetylene, and Allenylacetylene
2022 Melli, Alessio; Melosso, Mattia; Bizzocchi, Luca; Alessandrini, Silvia; Jiang, Ningjing; Tonolo, Francesca; Boi, Salvatore; Castellan, Giorgia; Sapienza, Carlotta; Guillemin, Jean-Claude; Dore, Luca; Puzzarini, Cristina
Rotational Spectroscopy Meets Quantum Chemistry for Analyzing Substituent Effects on Non-Covalent Interactions: The Case of the Trifluoroacetophenone-Water Complex
2020 Lei, Juncheng; Alessandrini, Silvia; Chen, Junhua; Zheng, Yang; Spada, Lorenzo; Gou, Qian; Puzzarini, Cristina; Barone, Vincenzo
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