Sfoglia per Chimica e Geologia
Improving performance of polarizable continuum model for study of large molecules in solution
1999 Rega, N.; Cossi, M.; Barone, Vincenzo
Improving the performances of the LIBS technique for the analysis of solid and liquid samples using noble metal nanoparticles
2022 Poggialini, Francesco
In search of phosphorus in astronomical environments : the reaction between the CP radical and methanimine
2021 Alessandrini, Silvia; Tonolo, Francesca; Puzzarini, Cristina
In silico design of graphene plasmonic hot-spots
2022 Bonatti, Luca; Nicoli, Luca; Giovannini, Tommaso; Cappelli, Chiara
In silico investigation of the interaction between the voltage-gated potassium channel Kv4.3 and its auxiliary protein KChIP1
2019 Catte, A.; Ferbel, L.; Bhattacharjee, N.; Jan Akhunzada, M.; D'Agostino, T.; Brancato, G.
In silico modelling of radiative efficiencies of anthropogenic greenhouse gases
2024 Alvarado-Jiménez, Daniela; Tasinato, Nicola
IN SILICO PROCESS FOR IDENTIFYING THE DESIGN OF A NANOSTRUCTURED PLASMONIC SENSOR
2023 Cappelli, Chiara; Bonatti, Luca; Nicoli, Luca; Giovannini, Tommaso; Lafiosca, Piero
In Silico Study of Molecular-Engineered Nanodevices: A Lockable Light-Driven Motor in Dichloromethane Solution
2013 Zazza, Costantino; Mancini, Giordano; Brancato, Giuseppe; Barone, Vincenzo
In vitro and in silico vibrational-rotational spectroscopic characterization of the next-generation refrigerant HFO-1123
2022 Tasinato, Nicola; Pietropolli Charmet, Andrea; Ceselin, Giorgia; Salta, Zoi; Stoppa, Paolo
In vivo prooxidant state in Werner syndrome (WS): results from 3 WS patients and 2 WS heterozygotes
2005 Pagano, G.; Zatterale, A.; Degan, P.; D'Ischia, Marco; Kelly, F. J.; Pallardo, F. V.; Calzone, R.; Castello, G.; Dunster, C.; Giudice, A.; Kilinc, Y.; Lloret, A.; Manini, Paola; Masella, R.; Vuttariello, E.; Warnau, M.
INCLUSION OF HARTREE-FOCK EXCHANGE IN DENSITY-FUNCTIONAL METHODS - HYPERFINE-STRUCTURE OF 2ND ROW ATOMS AND HYDRIDES
1994 Barone, Vincenzo
INCLUSION OF HARTREE-FOCK EXCHANGE IN THE DENSITY-FUNCTIONAL APPROACH - BENCHMARK COMPUTATIONS FOR DIATOMIC-MOLECULES CONTAINING H, B, C, N, O, AND F ATOMS
1994 Barone, Vincenzo
Inexpensive and accurate predictions of optical excitations in transition-metal complexes: the TDDFT/PBE0 route
2000 Adamo, C.; Barone, Vincenzo
Influence of base stacking on excited-state behavior of polyadenine in water, based on time-dependent density functional calculations
2007 Santoro, F; Barone, Vincenzo; Improta, R.
The infrared and vibrational circular dichroism spectra of (S)proline in water: an ab initio study
2005 Cappelli, Chiara; S., Monti; A., Rizzo
Infrared Linear Dichroism in Stretched Films: Quantum Mechanical Approach Within the Polarizable Continuum Model
2005 Cappelli, Chiara; S., Corni; B., Mennucci; J., Tomasi; R., Cammi
Infrared spectra, integrated band intensities, and anharmonic force field of H2C=CHF
2009 Stoppa, Paolo; Pietropolli Charmet, Andrea; Tasinato, Nicola; Giorgianni, Santi; Gambi, Alberto
The infrared spectrum of water. Basis set dependence at the single and double excitation coupled cluster (CCSD) level of theory
1988 Koch, Henrik; Scuseria, Gustavo E.; Scheiner, Andrew C.; Schaefer Iii, Henry F.
INHIBITION OF MUSHROOM TYROSINASE AND SOYBEAN LIPOXYGENASE BY REGIOLONE, A PHENOLIC COMPOUND FROM WALNUT HUSKS: A NEW POTENTIAL ADDITIVE FOR PREVENTION OF OXIDATIVE DETERIORATION OF FOOD
2015 Panzella, L.; Napolitano, A.; D'Ischia, M.
Inhibition of neuronal nitric oxide synthase by 6-nitrocatecholamines, putative reaction products of nitric oxide with catecholamines under oxidative stress conditions
2001 A., Palumbo; M., Astarita; D'Ischia, M.
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