Zobrazeno 1 - 10
of 175
pro vyhledávání: '"Chiara Cappelli"'
Autor:
Sara Gómez, Chiara Cappelli
Publikováno v:
Molecules, Vol 29, Iss 13, p 3035 (2024)
The identification and quantification of caffeine is a common need in the food and pharmaceutical industries and lately also in the field of environmental science. For that purpose, Raman spectroscopy has been used as an analytical technique, but the
Externí odkaz:
https://doaj.org/article/f22efa3b5bdf4cf9b945c4994d12e696
Publikováno v:
Molecules, Vol 27, Iss 24, p 8665 (2022)
Neutral (n) and zwitterionic (z) forms of cysteine monomers are combined in this work to extensively explore the potential energy surfaces for the formation of cysteine dimers in aqueous environments represented by a continuum. A simulated annealing
Externí odkaz:
https://doaj.org/article/82d420a01fe3481daaacd7c5dc71673d
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
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:
Molecules, Vol 25, Iss 24, p 5853 (2020)
We present a detailed computational study of the UV/Vis spectra of four relevant flavonoids in aqueous solution, namely luteolin, kaempferol, quercetin, and myricetin. The absorption spectra are simulated by exploiting a fully polarizable quantum mec
Externí odkaz:
https://doaj.org/article/28cfaaed347e4c75a7052af53414a8db
Publikováno v:
Minerals, Vol 10, Iss 6, p 529 (2020)
Bivalve shells are extensively used as bioarchives for paleoclimate and paleoenvironmental reconstructions. Proxy calibrations in recent shells are the basis for sclerochronology and the applications of geochemistry data to fossils. Shell geochemical
Externí odkaz:
https://doaj.org/article/af8653ecf8d1450ebbcaa2f202572ce1
Autor:
Chiara Cappelli, Daniel Lamarca-Irisarri, Jordi Camas, F. Javier Huertas, Alexander E. S. Van Driessche
Publikováno v:
Beilstein Journal of Nanotechnology, Vol 6, Iss 1, Pp 665-673 (2015)
Laser confocal differential interference contrast microscopy (LCM-DIM) allows for the study of the reactivity of surface minerals with slow dissolution rates (e.g., phyllosilicates). With this technique, it is possible to carry out in situ inspection
Externí odkaz:
https://doaj.org/article/ecf65d9daf7d4fab8de8e95ef70646f8
Publikováno v:
C, Vol 5, Iss 3, p 50 (2019)
Occlusion of organic components in synthetic calcite crystals has been recently used as a model to understand the role of intra-crystalline organics in biominerals. However, the characterization of the distribution of both types of organics inside th
Externí odkaz:
https://doaj.org/article/87afa75ecd0441979377ab2badb65b4d
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