Carnimeo, Ivan

Carnimeo, Ivan  

Risultati 1 - 14 di 14 (tempo di esecuzione: 0.004 secondi).
Titolo Data di pubblicazione Autore(i) File
Advanced capabilities for materials modelling with Quantum ESPRESSO 1-gen-2017 Car, R.Cavazzoni, C.Ceresoli, D.Colonna, N.Carnimeo, I.Dal Corso, A.De Gironcoli, S.Delugas, P.Floris, A.Gorni, T.Kokalj, A.Kücükbenli, E.Marsili, M.Nguyen, N. L.Paulatto, L.Rocca, D.Sabatini, R.Timrov, I.Baroni, S. +
Analytical gradients for MP2, double hybrid functionals, and TD-DFT with polarizable embedding described by fluctuating charges 1-gen-2015 CARNIMEO, Ivan +
Anharmonic theoretical simulations of infrared spectra of halogenated organic compounds 1-gen-2013 CARNIMEO, Ivan +
Computational Spectroscopy of Large Systems in Solution: The DFTB/PCM and TD-DFTB/PCM Approach 1-gen-2013 CARNIMEO, Ivan +
Computational Tools for Structure, Spectroscopy and Thermochemistry 1-gen-2014 CARNIMEO, Ivan +
Computer simulations of prebiotic systems 1-gen-2014 CARNIMEO, Ivan +
Fast hybrid density-functional computations using plane-wave basis sets 1-gen-2019 Carnimeo, IvanBaroni, Stefano +
Fully ab initio IR spectra for complex molecular systems from perturbative vibrational approaches: Glycine as a test case 1-gen-2012 CARNIMEO, Ivan +
An integrated experimental and quantum-chemical investigation on the vibrational spectra of chlorofluoromethane 1-gen-2013 Carnimeo I. +
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 1-gen-2015 CARNIMEO, IvanCappelli, Chiara +
Quantum ESPRESSO toward the exascale 1-gen-2020 Giannozzi, P.Baseggio, O.Carnimeo, I.De Gironcoli, S.Delugas, P.Ferretti, A.Urru, A.Baroni, S. +
Reliable structural, thermodynamic, and spectroscopic properties of organic molecules adsorbed on silicon surfaces from computational modeling: the case of glycine@Si(100) 1-gen-2011 CARNIMEO, Ivan +
Time-Dependent Density Functional Tight Binding: New Formulation and Benchmark of Excited States 1-gen-2011 CARNIMEO, Ivan +
Toward anharmonic computations of vibrational spectra for large molecular systems 1-gen-2012 CARNIMEO, Ivan +