Sfoglia per ???browse.type.metadata.discipline??? Chimica e Geologia
Effective method to compute vibrationally resolved optical spectra of large molecules at finite temperature in the gas phase and in solution
2007 F., Santoro; R., Improta; A., Lami; Barone, Vincenzo
Effective modeling of intrinsic and environmental effects on the structure and EPR parameters of nitroxides by an integrated QM/MM/PCM approach
2000 Improta, R.; DI MATTEO, A.; Barone, Vincenzo
Effective Time-Independent Calculations of Vibrational Resonance Raman Spectra of Isolated and Solvated Molecules Including Duschinsky and Herzberg-Teller Effects
2011 Santoro, F; Cappelli, Chiara; Barone, Vincenzo
Effective time-independent studies on resonance Raman spectroscopy of trans-stilbene including the Duschinsky effect
2013 Na, Lin; Barone, Vincenzo; Chiara, Cappelli; Xian, Zhao; Kenneth, Ruud; Fabrizio, Santoro
Effective yet Reliable Computation of EPR Spectra in Solution by a QM/MM Approach: Interplay between Electrostatics and Non-electrostatic Effects
2019 Cappelli, Chiara; Chandramouli, Balasubramanian; Giovannini, Tommaso; Lafiosca, Piero; Barone, Vincenzo
Effective yet reliable computation of hyperfine coupling constants in solution by a QM/MM approach: Interplay between electrostatics and non-electrostatic effects
2019 Giovannini, Tommaso; Lafiosca, Piero; Chandramouli, Balasubramanian; Barone, Vincenzo; Cappelli, Chiara
Effects of Fluorine Substitution on the Microsolvation of Aromatic Azines: The Microwave Spectrum of 3-Fluoropyridine-Water
2016 Calabrese, Camilla; Gou, Qian; Spada, Lorenzo; Maris, Assimo; Caminati, Walther; Melandri, Sonia
Effects of lipoic acid, caffeic acid and a synthesized lipoyl-caffeic conjugate on human hepatoma cell lines
2011 Guerriero, E.; Sorice, A.; Capone, F.; Costantini, S.; Palladino, P.; D'Ischia, M.; Castello, G.
Effects of the pathological Q212P mutation on human prion protein non-octarepeat copper-binding site
2012 D'Angelo, Paola; Della Longa, Stefano; Arcovito, Alessandro; Mancini, Giordano; Zitolo, Andrea; Chillemi, Giovanni; Giachin, Gabriele; Legname, Giuseppe; Benetti, Federico
Effects of walnut husk washing waters and their phenolic constituents on horticultural species
2012 Ciniglia, C.; Sansone, C.; Panzella, L.; Napolitano, A.; D'Ischia, M.
An efficient algorithm for Cholesky decomposition of electron repulsion integrals
2019 Folkestad, S. D.; Kjonstad, E. F.; Koch, H.
An efficient and robust procedure to calculate absorption spectra of aqueous charged species applied to NO2−
2021 Uribe, L.; Gomez, S.; Giovannini, T.; Egidi, F.; Restrepo, A.
Efficient Excited-State Symmetry Breaking in a Cationic Quadrupolar System Bearing Diphenylamino Donors
2016 Carlotti, Benedetta; Benassi, Enrico; Fortuna, Cosimo G; Barone, Vincenzo; Spalletti, Anna; Elisei, Fausto
Efficient parallel all-electron four-component dirac-kohn-sham program using a distributed matrix approach II
2013 Storchi, Loriano; Rampino, Sergio; Belpassi, Leonardo; Tarantelli, Francesco; Quiney, Harry M.
Efficient parallel implementation of response theory: Calculations of the second hyperpolarizability of polyacenes
1996 Norman, P.; Jonsson, D.; Ågren, H.; Dahle, P.; Ruud, K.; Helgaker, T.; Koch, H.
Efficient synthesis of 5,6-dihydroxyindole dimers, key eumelanin building blocks, by a unified o-ethynylaniline-based strategy for the construction of 2-linked biindolyl scaffolds
2009 Capelli, Luigia; Manini, Paola; Pezzella, Alessandro; Napolitano, Alessandra; D'Ischia, Marco
Elastic rods in life- and material-sciences: A general integrable model
2009 M., Argeri; Barone, Vincenzo; S., DE LILLO; G., Lupo; M., Sommacal
Electron Paramagnetic ResonanceL: Volume 25
2017 Barone, Vincenzo; Gyamfi, Jerryman Appiahene; Piserchia, Andrea
Electron transfer in the [Pt(NH3)4]2+ [W(CN)8]3- donor-acceptor system. The environment effect: a time dependent density functional study
2001 Barone, Vincenzo; FABRIZI DE BIANI, F.; Ruiz, E.; Sieklucka, B.
Electron transport properties of diarylethene photoswitches by a simplified NEGF-DFT approach
2014 Barone, Vincenzo; Cacelli, Ivo; Ferretti, Alessandro; Visciarelli, Michele
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