Sfoglia per ???browse.type.metadata.discipline??? Chimica e Geologia
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
Secondary Targets of Nitrite-Derived Reactive Nitrogen Species: Nitrosation/Nitration Pathways, Antioxidant Defense Mechanisms and Toxicological Implications
2011 D'Ischia, M.; Napolitano, A.; Manini, P.; Panzella, L.
Seeds of Life in Space (SOLIS): II. Formamide in protostellar shocks: Evidence for gas-phase formation
2017 Codella, C.; Ceccarelli, C.; Caselli, P.; Balucani, N.; Barone, V.; Fontani, F.; Lefloch, B.; Podio, L.; Viti, S.; Feng, S.; Bachiller, R.; Bianchi, E.; Dulieu, F.; Jiménez-Serra, I.; Holdship, J.; Neri, R.; Pineda, J. E.; Pon, A.; Sims, I.; Spezzano, S.; Vasyunin, A. I.; Alves, F.; Bizzocchi, L.; Bottinelli, S.; Caux, E.; Chacón-Tanarro, A.; Choudhury, R.; Coutens, A.; Favre, C.; Hily-Blant, P.; Kahane, C.; Jaber Al-Edhari, A.; Laas, J.; López-Sepulcre, A.; Ospina, J.; Oya, Y.; Punanova, A.; Puzzarini, C.; Quenard, D.; Rimola, A.; Sakai, N.; Skouteris, D.; Taquet, V.; Testi, L.; Theulé, P.; Ugliengo, P.; Vastel, C.; Vazart, F.; Wiesenfeld, L.; Yamamoto, S.
Seeking for binding determinants of the prion protein in human plasminogen
2003 Menziani, C.; DE BENEDETTI, P. G.; Langella, E.; Barone, Vincenzo
Selective incorporation of the prototype melanoma seeker thiourea into nascent melanin: a chemical insight
1997 A., Palumbo; U., Mars; L., DE MARTINO; D'Ischia, M.; A., Napolitano; B. S., Larsson; G., Prota
Selective uptake of 2-thiouracil into melanin producing systems depends on chemical binding to enzymatically generated dopaquinone
1990 Palumbo, A.; D'Ischia, M.; Misuraca, G.; Iannone, A.; Prota., G.
Self-, N2-, O2-broadening coefficients and line parameters of HFC-32 forν7band and ground state transitions from infrared and microwave spectroscopy
2014 Tasinato, Nicola; Turchetto, Arianna; Puzzarini, Cristina; Stoppa, Paolo; Charmet, Andrea Pietropolli; Giorgianni, Santi
Semiexperimental Equilibrium Structures for Building Blocks of Organic and Biological Molecules: The B2PLYP Route
2015 Penocchio, Emanuele; Piccardo, Matteo; Barone, Vincenzo
SENSITIVITY OF PEPTIDE CONFORMATION TO METHODS AND GEOMETRICAL PARAMETERS - A COMPARATIVE ABINITIO AND MOLECULAR MECHANICS STUDY OF OLIGOMERS OF ALPHA-AMINOISOBUTYRIC-ACID
1990 Barone, Vincenzo; Fraternali, F; Cristinziano, Pl
Sensors for DNA Detection: Theoretical Investigation of the Conformational Properties of Immobilized Single-Strand DNA
2009 Barone, Vincenzo; I., Cacelli; A., Ferretti; S., Monti; G., Prampolini
Separation between fast and slow polarizations in continuum solvation models
2000 Cossi, M.; Barone, Vincenzo
Sequential Proton-Coupled Electron Transfer Mediates Excited-State Deactivation of a Eumelanin Building Block
2017 Nogueira, J. J.; Corani, A.; El, Nahhas; Pezzella, Alessandro; D'Ischia, Marco; González, L.; Sundström, V.
Sextic centrifugal distortion constants: interplay of density functional and basis set for accurate yet feasible computations
2020 Boussessi, R.; Tasinato, N.; Pietropolli Charmet, A.; Stoppa, P.; Barone, V.
Shape of the Adduct Formic Acid-Dimethyl Ether: A Rotational Study
2016 Evangelisti, Luca; Spada, Lorenzo; Li, Weixing; Ciurlini, Anna; Grabow, Jens-Uwe; Caminati, Walther
The shape of the potential energy surface and the thermal rate coefficients of the n + N2 reaction
2007 Garcia, E.; Saracibar, A.; Laganà, A.; Skouteris, Dimitrios
The shape of trifluoromethoxybenzene
2014 Kang, Lu; Novick, Stewart E.; Gou, Qian; Spada, Lorenzo; Vallejo-López, Montserrat; Caminati, Walther
Legenda icone
- file ad accesso aperto
- file disponibili sulla rete interna
- file disponibili agli utenti autorizzati
- file non ad Accesso aperto
- file sotto embargo
- nessun file disponibile