Sfoglia per Autore
Reliable structural, thermodynamic, and spectroscopic properties of organic molecules adsorbed on silicon surfaces from computational modeling: the case of glycine@Si(100)
2011-01-01 Carnimeo, Ivan; Biczysko, M; Bloino, J; Barone, V.
Time-Dependent Density Functional Tight Binding: New Formulation and Benchmark of Excited States
2011-01-01 Trani, F; Scalmani, G; Zheng, Gs; Carnimeo, Ivan; Frisch, Mj; Barone, V.
Fully ab initio IR spectra for complex molecular systems from perturbative vibrational approaches: Glycine as a test case
2012-01-01 Biczysko, M; Bloino, J; Carnimeo, Ivan; Panek, P; Barone, V.
Toward anharmonic computations of vibrational spectra for large molecular systems
2012-01-01 Barone, V; Biczysko, M; Bloino, J; Borkowska Panek, M; Carnimeo, Ivan; Panek, P.
An integrated experimental and quantum-chemical investigation on the vibrational spectra of chlorofluoromethane
2013-01-01 Charmet, A. P.; Stoppa, P.; Tasinato, N.; Giorgianni, S.; Barone, V.; Biczysko, M.; Bloino, J.; Cappelli, C.; Carnimeo, I.; Puzzarini, C.
Anharmonic theoretical simulations of infrared spectra of halogenated organic compounds
2013-01-01 Carnimeo, Ivan; Puzzarini, C; Tasinato, N; Stoppa, P; Charmet, Ap; Biczysko, M; Cappelli, C; Barone, V.
Computational Spectroscopy of Large Systems in Solution: The DFTB/PCM and TD-DFTB/PCM Approach
2013-01-01 Barone, V; Carnimeo, Ivan; Scalmani, G.
Computer simulations of prebiotic systems
2014-01-01 Fornaro, Teresa; Carnimeo, Ivan
Ultrafast resonance energy transfer in the umbelliferone-alizarin bichromophore
2014-01-01 Lapini, A.; Fabbrizzi, P.; Piccardo, M.; di Donato, M.; Lascialfari, L.; Foggi, P.; Cicchi, S.; Biczysko, M.; Carnimeo, Ivan; Santoro, Fabrizio; Cappelli, Chiara; Righini, R.
Computational Tools for Structure, Spectroscopy and Thermochemistry
2014-01-01 Barone, Vincenzo; Biczysko, M.; Carnimeo, Ivan
Analytical gradients for MP2, double hybrid functionals, and TD-DFT with polarizable embedding described by fluctuating charges
2015-01-01 Carnimeo, Ivan; Cappelli, Chiara; Barone, Vincenzo
Optical rotatory dispersion of methyloxirane in aqueous solution: assessing the performance of density functional theory in combination with a fully polarizable QM/MM/PCM approach
2015-01-01 Egidi, Franco; Carnimeo, Ivan; Cappelli, Chiara
Advanced capabilities for materials modelling with Quantum ESPRESSO
2017-01-01 Giannozzi, P.; Andreussi, O.; Brumme, T.; Bunau, O.; Buongiorno Nardelli, M.; Calandra, M.; Car, R.; Cavazzoni, C.; Ceresoli, D.; Cococcioni, M.; Colonna, N.; Carnimeo, I.; Dal Corso, A.; De Gironcoli, S.; Delugas, P.; Distasio, R. A.; Ferretti, A.; Floris, A.; Fratesi, G.; Fugallo, G.; Gebauer, R.; Gerstmann, U.; Giustino, F.; Gorni, T.; Jia, J.; Kawamura, M.; Ko, H. -Y.; Kokalj, A.; Kücükbenli, E.; Lazzeri, M.; Marsili, M.; Marzari, N.; Mauri, F.; Nguyen, N. L.; Nguyen, H. -V.; Otero-De-La-Roza, A.; Paulatto, L.; Poncé, S.; Rocca, D.; Sabatini, R.; Santra, B.; Schlipf, M.; Seitsonen, A. P.; Smogunov, A.; Timrov, I.; Thonhauser, T.; Umari, P.; Vast, N.; Wu, X.; Baroni, S.
Fast hybrid density-functional computations using plane-wave basis sets
2019-01-01 Carnimeo, Ivan; Baroni, Stefano; Giannozzi, Paolo
Quantum ESPRESSO toward the exascale
2020-01-01 Giannozzi, P.; Baseggio, O.; Bonfa, P.; Brunato, D.; Car, R.; Carnimeo, I.; Cavazzoni, C.; De Gironcoli, S.; Delugas, P.; Ferrari Ruffino, F.; Ferretti, A.; Marzari, N.; Timrov, I.; Urru, A.; Baroni, S.
Quantum ESPRESSO: One Further Step toward the Exascale
2023-01-01 Carnimeo, Ivan; Affinito, Fabio; Baroni, Stefano; Baseggio, Oscar; Bellentani, Laura; Bertossa, Riccardo; Delugas, Pietro Davide; Ruffino, Fabrizio Ferrari; Orlandini, Sergio; Spiga, Filippo; Giannozzi, Paolo
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