Zobrazeno 1 - 10
of 15
pro vyhledávání: '"Marco Micciarelli"'
Publikováno v:
Nature Communications, Vol 11, Iss 1, Pp 1-9 (2020)
Accurate interpretation of molecular vibrational spectroscopic signals is key to understand chemical processes. Here the authors introduce a new computational approach to represent vibrational modes in terms of nuclear densities that captures anharmo
Externí odkaz:
https://doaj.org/article/174a9023a2224d099ee71c7e7b562b5d
Autor:
Elizabeth Brunk, Ivano Tavernelli, Stefano Vanni, Thomas J. Penfold, Giulia Palermo, Marilisa Neri, Marco Micciarelli, Andrey Laktionov, Julian Garrec, Manuel Doemer, Polydefkis Diamantis, Basile F. E. Curchod, F. Franco de Carvalho, Pablo Campomanes, Prashanth Athri, Negar Ashari, Ursula Rothlisberger
Publikováno v:
CHIMIA, Vol 65, Iss 9 (2011)
The Laboratory of Computational Chemistry and Biochemistry is active in the development and application of first-principles based simulations of complex chemical and biochemical phenomena. Here, we review some of our recent efforts in extending these
Externí odkaz:
https://doaj.org/article/6c7cc0f4b88349b09bdb66ce81ee3c41
Autor:
F. Gabas, Marco Cazzaniga, Michele Ceotto, Agnes Mahmoud, Francesco Moriggi, Marco Micciarelli
Publikováno v:
The Journal of Chemical Physics
The vibrational spectroscopy of adsorbates is becoming an important investigation tool for catalysis and material science. This paper presents a semiclassical molecular dynamics method able to reproduce the vibrational energy levels of systems compos
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4c9ff15943845b46460d54e3bcc6ae53
Publikováno v:
Journal of Chemical Physics
We present in detail and validate an effective Monte Carlo approach for the calculation of the nuclear vibrational densities via integration of molecular eigenfunctions that we have preliminary employed to calculate the densities of the ground and th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2723f1146ddc59e1a8ef64d44a75990b
Autor:
Mariami Rusishvili, Rebecca J. Robbins, Marta Rosa, Luca Grisanti, Sara Laporte, Thomas M. Collins, Alessandra Magistrato, Stefano Baroni, Marco Micciarelli
Publikováno v:
PCCP. Physical chemistry chemical physics
21 (2019): 8757–8766. doi:10.1039/c9cp00747d
info:cnr-pdr/source/autori:Rusishvili, Mariami; Grisanti, Luca; Laporte, Sara; Micciarelli, Marco; Rosa, Marta; Robbins, Rebecca J.; Collins, Tom; Magistrato, Alessandra; Baroni, Stefano/titolo:Unraveling the molecular mechanisms of color expression in anthocyanins/doi:10.1039%2Fc9cp00747d/rivista:PCCP. Physical chemistry chemical physics (Print)/anno:2019/pagina_da:8757/pagina_a:8766/intervallo_pagine:8757–8766/volume:21
21 (2019): 8757–8766. doi:10.1039/c9cp00747d
info:cnr-pdr/source/autori:Rusishvili, Mariami; Grisanti, Luca; Laporte, Sara; Micciarelli, Marco; Rosa, Marta; Robbins, Rebecca J.; Collins, Tom; Magistrato, Alessandra; Baroni, Stefano/titolo:Unraveling the molecular mechanisms of color expression in anthocyanins/doi:10.1039%2Fc9cp00747d/rivista:PCCP. Physical chemistry chemical physics (Print)/anno:2019/pagina_da:8757/pagina_a:8766/intervallo_pagine:8757–8766/volume:21
Anthocyanins are a broad family of natural dyes, increasingly finding application as substitutes for artificial colorants in the food industry. In spite of their importance and ubiquity, the molecular principles responsible for their extreme color va
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fcd252c07ab62c39cbbcfe33070369ee
https://www.bib.irb.hr/1008981
https://www.bib.irb.hr/1008981
Publikováno v:
The Journal of Chemical Physics
We describe a new approach based on semiclassical molecular dynamics that allows simulating infrared absorption or emission spectra of molecular systems with inclusion of anharmonic intensities. This is achieved from semiclassical power spectra by co
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fe86357b78e4d07123971a064baf1770
Publikováno v:
The Journal of Chemical Physics
We present a novel approach to calculate molecular IR spectra based on semiclassical molecular dynamics. The main advance from a previous semiclassical method [M. Micciarelli, R. Conte, J. Suarez, M. Ceotto J. Chem. Phys. 149, 064115 (2018)] consists
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d70844616e55507da017080e2e709ccb
https://doi.org/10.1063/1.5096968
https://doi.org/10.1063/1.5096968
Publikováno v:
Journal of Chemical Theory and Computation
Journal of chemical theory and computation (Online) 12 (2016): 4385–4389. doi:10.1021/acs.jctc.6b00470
info:cnr-pdr/source/autori:Rosa M.; Micciarelli M.; Laio A.; Baroni S./titolo:Sampling Molecular Conformers in Solution with Quantum Mechanical Accuracy at a Nearly Molecular-Mechanics Cost/doi:10.1021%2Facs.jctc.6b00470/rivista:Journal of chemical theory and computation (Online)/anno:2016/pagina_da:4385/pagina_a:4389/intervallo_pagine:4385–4389/volume:12
Journal of chemical theory and computation (Online) 12 (2016): 4385–4389. doi:10.1021/acs.jctc.6b00470
info:cnr-pdr/source/autori:Rosa M.; Micciarelli M.; Laio A.; Baroni S./titolo:Sampling Molecular Conformers in Solution with Quantum Mechanical Accuracy at a Nearly Molecular-Mechanics Cost/doi:10.1021%2Facs.jctc.6b00470/rivista:Journal of chemical theory and computation (Online)/anno:2016/pagina_da:4385/pagina_a:4389/intervallo_pagine:4385–4389/volume:12
We introduce a method to evaluate the relative populations of different conformers of molecular species in solution, aiming at quantum mechanical accuracy, while keeping the computational cost at a nearly molecular-mechanics level. This goal is achie
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4f706115b5d240f9bd4433cb0bc0a1fb
https://pubmed.ncbi.nlm.nih.gov/27494227
https://pubmed.ncbi.nlm.nih.gov/27494227
Publikováno v:
Journal of chemical theory and computation (Online) 12 (2016): 4423–4429. doi:10.1021/acs.jctc.6b00417
info:cnr-pdr/source/autori:I. Timrov, M. Micciarelli, M. Rosa, A. Calzolari, and S. Baroni/titolo:Multimodel Approach to the Optical Properties of Molecular Dyes in Solution./doi:10.1021%2Facs.jctc.6b00417/rivista:Journal of chemical theory and computation (Online)/anno:2016/pagina_da:4423/pagina_a:4429/intervallo_pagine:4423–4429/volume:12
Journal of Chemical Theory and Computation
info:cnr-pdr/source/autori:I. Timrov, M. Micciarelli, M. Rosa, A. Calzolari, and S. Baroni/titolo:Multimodel Approach to the Optical Properties of Molecular Dyes in Solution./doi:10.1021%2Facs.jctc.6b00417/rivista:Journal of chemical theory and computation (Online)/anno:2016/pagina_da:4423/pagina_a:4429/intervallo_pagine:4423–4429/volume:12
Journal of Chemical Theory and Computation
We introduce a multimodel approach to the simulation of the optical properties of molecular dyes in solution, whereby the effects of thermal fluctuations and of dielectric screening on the absorption spectra are accounted for by explicit and implicit
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b2fb85f301222b0fdafa943d9f87c80e
https://publications.cnr.it/doc/358554
https://publications.cnr.it/doc/358554
Nonlinear protein - nucleic acid crosslinking induced by femtosecond UV laser pulses in living cells
Autor:
Angela Nebbioso, Mariarosaria Conte, Rosario Esposito, Marco Micciarelli, Carlo Altucci, Rosaria Benedetti, Vincenzo Carafa, Lucia Altucci, Raffaele Velotta
Publikováno v:
Laser physics letters
9 (2012): 234–239. doi:10.1002/lapl.201110122
info:cnr-pdr/source/autori:Altucci C., Nebbioso A., Benedetti R., Esposito R., Carafa V., Conte M., Micciarelli M., Altucci L., Velotta R./titolo:Nonlinear protein-nucleic acid crosslinking induced by femtosecond UV laser pulses in living cells/doi:10.1002%2Flapl.201110122/rivista:Laser physics letters (Print)/anno:2012/pagina_da:234/pagina_a:239/intervallo_pagine:234–239/volume:9
Laser Physics Letters; Vol 9
Laser Physics Letters
9 (2012): 234–239. doi:10.1002/lapl.201110122
info:cnr-pdr/source/autori:Altucci C., Nebbioso A., Benedetti R., Esposito R., Carafa V., Conte M., Micciarelli M., Altucci L., Velotta R./titolo:Nonlinear protein-nucleic acid crosslinking induced by femtosecond UV laser pulses in living cells/doi:10.1002%2Flapl.201110122/rivista:Laser physics letters (Print)/anno:2012/pagina_da:234/pagina_a:239/intervallo_pagine:234–239/volume:9
Laser Physics Letters; Vol 9
Laser Physics Letters
""We investigate the interactions between proteins and DNA in solutions of living cells, triggered by UV, 200-fs laser. pulses. DNA-protein crosslinking is obtained with two different. techniques: conventional chemical or laser-induced. Our results.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c1e11987da9103b9c4984020cc6c17b4
https://doi.org/10.1002/lapl.201110122
https://doi.org/10.1002/lapl.201110122