Zobrazeno 1 - 10
of 69
pro vyhledávání: '"Tommaso, Giovannini"'
Publikováno v:
ACS Physical Chemistry Au, Vol 4, Iss 6, Pp 669-678 (2024)
Externí odkaz:
https://doaj.org/article/5b9e1b2565a6447792f210ca6448e0c8
Publikováno v:
Molecules, Vol 29, Iss 18, p 4378 (2024)
We present a comprehensive computational study of UV/Vis absorption spectra of significant food colorants, specifically anthocyanins and curcumin tautomers, dissolved in polar protic solvents, namely water and ethanol. The absorption spectra are simu
Externí odkaz:
https://doaj.org/article/073440dde3114cd9bb5441efda731af8
Publikováno v:
Physical Review X, Vol 13, Iss 3, p 031002 (2023)
The development of efficient techniques to distinguish mirror images of chiral molecules (enantiomers) is very important in both chemistry and physics. Enantiomers share most molecular properties except, for instance, the absorption of circularly pol
Externí odkaz:
https://doaj.org/article/f1038f5fd9084332ab30587afceb661f
Autor:
Natalia Rojas-Valencia, Sara Gómez, Tommaso Giovannini, Chiara Cappelli, Albeiro Restrepo, Francisco Núñez−Zarur
Publikováno v:
The Journal of Physical Chemistry B. 127:2146-2155
UV-vis spectra of anionic ibuprofen and naproxen in a model lipid bilayer of the cell membrane are investigated using computational techniques in combination with a comparative analysis of drug spectra in purely aqueous environments. The simulations
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::508b5ff4583faba66832a3bbba14e93b
https://doi.org/10.1021/acs.jpcb.2c08332
https://doi.org/10.1021/acs.jpcb.2c08332
Publikováno v:
Journal of Chemical Theory and Computation. 19:1446-1456
We present a novel multiscale approach to study the electronic structure of open shell molecular systems embedded in an external environment. The method is based on the coupling of multilevel Hartree-Fock (MLHF) and Density Functional Theory (MLDFT),
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4688577210a7ce7b96135ac9abe7a60e
https://doi.org/10.1021/acs.jctc.2c00805
https://doi.org/10.1021/acs.jctc.2c00805
Publikováno v:
Frontiers in Chemistry, Vol 8 (2020)
The fully atomistic model, ωFQ, based on textbook concepts (Drude theory, electrostatics, quantum tunneling) and recently developed by some of the present authors in Nanoscale, 11, 6004-6015 is applied to the calculation of the optical properties of
Externí odkaz:
https://doaj.org/article/0b5b64e5b2344198a6fe3e20629345e2
Autor:
Simone Zanotto, Luca Bonatti, Maria F. Pantano, Vaidotas Mišeikis, Giorgio Speranza, Tommaso Giovannini, Camilla Coletti, Chiara Cappelli, Alessandro Tredicucci, Alessandra Toncelli
Publikováno v:
ACS Photonics. 10:394-400
Terahertz spectroscopy is a perfect tool to investigate the electronic intraband conductivity of graphene, but a phenom-enological model (Drude-Smith) is often needed to describe disorder. By studying the THz response of isotropically strained polycr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::631b0e9f8e7f84d7cbc4a3a3f76db4e1
https://doi.org/10.1021/acsphotonics.2c01157
https://doi.org/10.1021/acsphotonics.2c01157
Publikováno v:
Molecules, Vol 27, Iss 2, p 442 (2022)
We unravel the potentialities of resonance Raman spectroscopy to detect ibuprofen in diluted aqueous solutions. In particular, we exploit a fully polarizable quantum mechanics/molecular mechanics (QM/MM) methodology based on fluctuating charges coupl
Externí odkaz:
https://doaj.org/article/4918d1fabff34d669de6e46bf69d0878
Publikováno v:
ACS Physical Chemistry Au. 3:1-16
In this Perspective, we outline the essential physicochemical aspects that need to be considered when building a reliable approach to describe absorption properties of solvated systems. In particular, we focus on how to properly model the complexity
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9833085c09c0d959e81bb47b0b08b3c5
https://doi.org/10.1021/acsphyschemau.2c00050
https://doi.org/10.1021/acsphyschemau.2c00050
Autor:
Giorgio Sernicola, Tommaso Giovannini, Punit Patel, James R. Kermode, Daniel S. Balint, T. Ben Britton, Finn Giuliani
Publikováno v:
Nature Communications, Vol 8, Iss 1, Pp 1-9 (2017)
To improve mechanical properties in ceramics through grain boundary engineering, precise mechanical characterization of individual boundaries is vital yet difficult to achieve. Here authors perform experiments using an in situ scanning electron micro
Externí odkaz:
https://doaj.org/article/5b04f69db942434bb28086bc735e1c9f