Ivan Carnimeo
Ivan Carnimeo
Universita' di Udine
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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
Toward anharmonic computations of vibrational spectra for large molecular systems
V Barone, M Biczysko, J Bloino, M Borkowska‐Panek, I Carnimeo, ...
International Journal of Quantum Chemistry 112 (9), 2185-2200, 2012
Time-dependent density functional tight binding: new formulation and benchmark of excited states
F Trani, G Scalmani, G Zheng, I Carnimeo, MJ Frisch, V Barone
Journal of chemical theory and computation 7 (10), 3304-3313, 2011
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), 074310, 2013
Fully ab initio IR spectra for complex molecular systems from perturbative vibrational approaches: Glycine as a test case
M Biczysko, J Bloino, I Carnimeo, P Panek, V Barone
Journal of Molecular Structure 1009, 74-82, 2012
Quantum ESPRESSO toward the exascale
P Giannozzi, O Baseggio, P Bonfà, D Brunato, R Car, I Carnimeo, ...
The Journal of chemical physics 152 (15), 154105, 2020
Computational Spectroscopy of Large Systems in Solution: The DFTB/PCM and TD-DFTB/PCM Approach
V Barone, I Carnimeo, G Scalmani
Journal of chemical theory and computation 9 (4), 2052-2071, 2013
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), 164302, 2013
Reliable structural, thermodynamic, and spectroscopic properties of organic molecules adsorbed on silicon surfaces from computational modeling: the case of glycine@ Si (100)
I Carnimeo, M Biczysko, J Bloino, V Barone
Physical Chemistry Chemical Physics 13 (37), 16713-16727, 2011
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
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
P Giannozzi, O Andreussi, T Brumme, O Bunau, MB Nardelli, M Calandra, ...
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
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
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, 2015
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
Fast hybrid density-functional computations using plane-wave basis sets
I Carnimeo, S Baroni, P Giannozzi
Electronic Structure 1 (1), 015009, 2019
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
Pietropolli Charmet A, Biczysko M, Cappelli C, Barone V
I Carnimeo, C Puzzarini, N Tasinato, P Stoppa
J Chem Phys 139 (074310), 1-16, 2013
Computer simulations of prebiotic systems
T Fornaro, I Carnimeo
Reference module in chemistry, molecular sciences and chemical engineering …, 2014
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Artiklar 1–20