Sfoglia per ???browse.type.metadata.discipline??? Chimica e Geologia
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 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
The rotational spectrum of methyl trifluoroacetate
2018 Evangelisti, Luca; Spada, Lorenzo; Li, Weixing; Federici, Ilaria; Caminati, Walther
Rotational Study of Dimethyl Ether-Chlorotrifluoroethylene: Lone Pair···π Interaction Links the Two Subunits
2016 Spada, Lorenzo; Gou, Qian; Geboes, Yannick; Herrebout, Wouter A.; Melandri, Sonia; Caminati, Walther
Rovibrational structure of the Ar-CO complex based on a novel three-dimensional ab initio potential
2002 Pedersen, Thomas Bondo; Cacheiro, Javier López; Fernández, Berta; Koch, Henrik
Il ruolo dei metodi ab initio nelllo studio dei materiali
2007 M., Causa'; Barone, Vincenzo
Ruthenium(II) complexes bearing (NNN) ligand: Catalytic evaluation of different solvent-mediated coordination modes
2018 Pellegrino, Sara; Facchetti, Giorgio; Gandolfi, Raffella; Fusè, Marco; Erba, Emanuela; Rimoldi, Isabella
Scaling-up VPT2: a feasible route to include anharmonic correction on large molecules
2024 Fusé, Marco; Mazzeo, Giuseppe; Longhi, Giovanna; Abbate, Sergio; Yang, Qin; Bloino, Julien Roland Michel
Scissor-like Face to Face π-πStacking : A Surprising Preference Induced by the Isocyano Group in the Self-Assembled Dimer of Phenyl Isocyanide
2022 Du, W.; Zheng, Y.; Wang, X.; Lei, J.; Wang, H.; Tian, X.; Zou, S.; Bloino, J.; Gou, Q.; Caminati, W.; Grabow, J. -U.
The second-order approximate coupled cluster singles and doubles model CC2
1995 Christiansen, Ove; Koch, Henrik; Jørgensen, Poul
A second-order doubles correction to excitation energies in the random-phase approximation
1998 Christiansen, Ove; Bak, Keld L.; Koch, Henrik; Sauer, Stephan P. A.
Second-order Møller Plesset second derivatives for the Polarizable Continuum Model: theoretical bases and application to solvent effects in electrophilic bromination of ethylene
2004 R., Cammi; B., Mennucci; C., Pomelli; Cappelli, Chiara; S., Corni; L., Frediani; G. W, Trucks; M. J., Frisch
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