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Ivan Carnimeo
Researcher at European Union
Publications - 24
Citations - 8053
Ivan Carnimeo is an academic researcher from European Union. The author has contributed to research in topics: Quantum ESPRESSO & Density functional theory. The author has an hindex of 17, co-authored 23 publications receiving 4895 citations. Previous affiliations of Ivan Carnimeo include International School for Advanced Studies & University of Pisa.
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Reliable structural, thermodynamic, and spectroscopic properties of organic molecules adsorbed on silicon surfaces from computational modeling: the case of glycine@Si(100)
TL;DR: It is shown that an integrated computational strategy based on perturbative anharmonic computations employing geometries and harmonic force fields evaluated by hybrid density functionals coupled to purposely tailored basis sets allows the prediction of spectroscopic properties of isolated and chemisorbed molecules with comparable accuracy.
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An integrated experimental and quantum-chemical investigation on the vibrational spectra of chlorofluoromethane
Andrea Pietropolli Charmet,Paolo Stoppa,Nicola Tasinato,Santi Giorgianni,Vincenzo Barone,Malgorzata Biczysko,Julien Bloino,Chiara Cappelli,Ivan Carnimeo,Cristina Puzzarini +9 more
TL;DR: The vibrational analysis of the gas-phase infrared spectra of chlorofluoromethane provided the basic data to model the atmospheric behavior of this greenhouse gas and was used to validate the spectroscopic predictions yielded by the HDCPT2 approach.
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Electronic absorption spectra of pyridine and nicotine in aqueous solution with a combined molecular dynamics and polarizable QM/MM approach.
TL;DR: The electronic absorption spectra of pyridine and nicotine in aqueous solution have been computed using a multistep approach using a polarizable QM/MM scheme based on the fluctuating charge model to derive electronic transitions for a series of configurations extracted from the molecular dynamics trajectories.
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Fast hybrid density-functional computations using plane-wave basis sets
TL;DR: A new, very fast, implementation of the exact (Fock) exchange operator for electronic structure calculations within the plane-wave pseudopotential method is described in detail for both molecular and periodic systems, and carefully validated.
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Toward feasible and comprehensive computational protocol for simulation of the spectroscopic properties of large molecular systems: the anharmonic infrared spectrum of uracil in the solid state by the reduced dimensionality/hybrid VPT2 approach.
TL;DR: The results indicate that hybrid and reduced dimensionality models pave a way for the definition of system-tailored computational protocols able to provide more and more accurate results for very large molecular systems, such as molecular solids and molecules adsorbed on solid supports.