Articles avec mandats d'accès public - Ivan CarnimeoEn savoir plus
Non disponible : 1
The electronic circular dichroism of nicotine in aqueous solution: a test case for continuum and mixed explicit-continuum solvation approaches
F Egidi, R Russo, I Carnimeo, A D’Urso, G Mancini, C Cappelli
The Journal of Physical Chemistry A 119 (21), 5396-5404, 2015
Exigences : Government of Italy
Disponibles quelque part : 14
Advanced capabilities for materials modelling with Quantum ESPRESSO
P Giannozzi, O Andreussi, T Brumme, O Bunau, MB Nardelli, M Calandra, ...
Journal of physics: Condensed matter 29 (46), 465901, 2017
Exigences : US National Science Foundation, US Department of Energy, Fonds national …
Quantum ESPRESSO toward the exascale
P Giannozzi, O Baseggio, P Bonfà, D Brunato, R Car, I Carnimeo, ...
The Journal of chemical physics 152 (15), 2020
Exigences : Fonds national suisse, US National Institutes of Health
Anharmonic theoretical simulations of infrared spectra of halogenated organic compounds
I Carnimeo, C Puzzarini, N Tasinato, P Stoppa, AP Charmet, M Biczysko, ...
The Journal of chemical physics 139 (7), 2013
Exigences : Government of Italy
Analytical gradients for MP 2, double hybrid functionals, and TD‐DFT with polarizable embedding described by fluctuating charges
I Carnimeo, C Cappelli, V Barone
Journal of Computational Chemistry 36 (31), 2271-2290, 2015
Exigences : European Commission, Government of Italy
Quantum ESPRESSO: One Further Step toward the Exascale
I Carnimeo, F Affinito, S Baroni, O Baseggio, L Bellentani, R Bertossa, ...
Journal of Chemical Theory and Computation 19 (20), 6992-7006, 2023
Exigences : European Commission, Government of Italy
An integrated experimental and quantum-chemical investigation on the vibrational spectra of chlorofluoromethane
AP Charmet, P Stoppa, N Tasinato, S Giorgianni, V Barone, M Biczysko, ...
The Journal of chemical physics 139 (16), 2013
Exigences : Government of Italy
Fast hybrid density-functional computations using plane-wave basis sets
I Carnimeo, S Baroni, P Giannozzi
Electronic Structure 1 (1), 015009, 2019
Exigences : Government of Italy
Toward feasible and comprehensive computational protocol for simulation of the spectroscopic properties of large molecular systems: the anharmonic infrared spectrum of uracil …
T Fornaro, I Carnimeo, M Biczysko
The Journal of Physical Chemistry A 119 (21), 5313-5326, 2015
Exigences : Government of Italy
Electronic absorption spectra of pyridine and nicotine in aqueous solution with a combined molecular dynamics and polarizable QM/MM approach
M Pagliai, G Mancini, I Carnimeo, N De Mitri, V Barone
Journal of Computational Chemistry 38 (6), 319-335, 2017
Exigences : European Commission
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
F Egidi, I Carnimeo, C Cappelli
Optical Materials Express 5 (1), 196-209, 2014
Exigences : Government of Italy
Accurate vibrational–rotational parameters and infrared intensities of 1-Bromo-1-fluoroethene: a joint experimental analysis and ab initio study
A Pietropolli Charmet, P Stoppa, S Giorgianni, J Bloino, N Tasinato, ...
The Journal of Physical Chemistry A 121 (17), 3305-3317, 2017
Exigences : National Natural Science Foundation of China, Government of Italy
Ultrafast resonance energy transfer in the umbelliferone–alizarin bichromophore
A Lapini, P Fabbrizzi, M Piccardo, M di Donato, L Lascialfari, P Foggi, ...
Physical Chemistry Chemical Physics 16 (21), 10059-10074, 2014
Exigences : European Commission, Government of Italy
Quantum ESPRESSO towards performance portability: GPU offload with OpenMP
FF Ruffino, L Bellentani, G Rossi, F Affinito, S Baroni, O Baseggio, ...
Procedia Computer Science 240, 52-60, 2024
Exigences : US Department of Energy
Development, Validation, and Pilot Application of a Generalized Fluctuating Charge Model for Computational Spectroscopy in Solution
V Barone, I Carnimeo, G Mancini, M Pagliai
ACS omega 7 (15), 13382-13394, 2022
Exigences : Government of Italy
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