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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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The electronic circular dichroism of nicotine in aqueous solution: a test case for continuum and mixed explicit-continuum solvation approaches.
TL;DR: The inclusion of specific solvation effects via the QM/FQ/PCM method leads to an improvement in the calculated spectra compared to the experimental findings, though the pure PCM results are still qualitatively correct and are a useful tool for the characterization of the states.
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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
TL;DR: In this article, the performance of a recently developed fully polarizable QM/MM/PCM approach based on Fluctuating Charges (FQ) combined with 11 different density functions for the description of the optical rotation at different wavelengths of (R)-Methyloxirane in aqueous solution is reported.
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Accurate Vibrational-Rotational Parameters and Infrared Intensities of 1-Bromo-1-fluoroethene: A Joint Experimental Analysis and Ab Initio Study.
Andrea Pietropolli Charmet,Paolo Stoppa,Santi Giorgianni,Julien Bloino,Nicola Tasinato,Ivan Carnimeo,Malgorzata Biczysko,Cristina Puzzarini +7 more
TL;DR: The medium-resolution gas-phase infrared spectra of 1-bromo-1-fluoroethene were investigated, and the vibrational analysis led to the assignment of all fundamentals as well as many overtone and combination bands up to three quanta, thus giving an accurate description of its vibrational structure.
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Ultrafast resonance energy transfer in the umbelliferone-alizarin bichromophore.
Andrea Lapini,Andrea Lapini,Pierangelo Fabbrizzi,Matteo Piccardo,Mariangela Di Donato,Mariangela Di Donato,Luisa Lascialfari,Paolo Foggi,Paolo Foggi,Stefano Cicchi,Malgorzata Biczysko,Ivan Carnimeo,Fabrizio Santoro,Chiara Cappelli,Roberto Righini,Roberto Righini +15 more
TL;DR: The calculated electronic structure of a bichromophore composed of two very well-known naturally occurring dyes suggests the occurrence of weak interactions between the electron densities of Dn and Ac in the excited state, indicating that the Förster-type transfer is the appropriate model for describing the energy transfer in this system.
Posted Content
Fast hybrid density-functional computations using plane-wave basis sets
TL;DR: In this paper, 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.