Zobrazeno 1 - 10
of 70
pro vyhledávání: '"Mirco Zerbetto"'
Publikováno v:
Molecules, Vol 26, Iss 9, p 2418 (2021)
A framework for the stochastic description of relaxation processes in flexible macromolecules including dissipative effects has been recently introduced, starting from an atomistic view, describing the joint relaxation of internal coordinates and glo
Externí odkaz:
https://doaj.org/article/4518101ae38e4c4f8d920c5fc2b826ae
Publikováno v:
Physical Chemistry Chemical Physics. 25:14822-14835
The scaled roto-diffusion tensor that includes dissipative and energetic properties of a molecule introduced here describes molecular local and global flexibility allowing a rigorous hierarchical selection of the relevant dynamics.
Autor:
Netanel Mendelman, Yaron Pshetitsky, Zhenlu Li, Mirco Zerbetto, Matthias Buck, Eva Meirovitch
Publikováno v:
The Journal of Physical Chemistry B. 126:6408-6418
Orientational probability densities
Autor:
Mirco Zerbetto, Giovanna Dattola
Publikováno v:
Journal of Materials Science. 56:16463-16474
This work reports an all-atom molecular dynamics study of the first stages of aggregation of poly($$\gamma$$ γ -benzyl-L-glutamate)—PBLG—polymers end-capped with C60. PBLG self-assembles in water and shows polymorphism when specific changes in t
Publikováno v:
Physical chemistry chemical physics : PCCP. 24(12)
We estimate the kinetic constants of a series of archetypal S
Autor:
Jonathan Campeggio, Victor Volkov, Massimo Innocenti, Walter Giurlani, Claudio Fontanesi, Mirco Zerbetto, Marco Pagliai, Alessandro Lavacchi, Riccardo Chelli
Publikováno v:
PCCP. Physical chemistry chemical physics
24 (2022): 12569–12579. doi:10.1039/d2cp00909a
info:cnr-pdr/source/autori:Campeggio J.; Volkov V.; Innocenti M.; Giurlani W.; Fontanesi C.; Zerbetto M.; Pagliai M.; Lavacchi A.; Chelli R./titolo:Ethanol electro-oxidation reaction on the Pd(111) surface in alkaline media: insights from quantum and molecular mechanics/doi:10.1039%2Fd2cp00909a/rivista:PCCP. Physical chemistry chemical physics (Print)/anno:2022/pagina_da:12569/pagina_a:12579/intervallo_pagine:12569–12579/volume:24
24 (2022): 12569–12579. doi:10.1039/d2cp00909a
info:cnr-pdr/source/autori:Campeggio J.; Volkov V.; Innocenti M.; Giurlani W.; Fontanesi C.; Zerbetto M.; Pagliai M.; Lavacchi A.; Chelli R./titolo:Ethanol electro-oxidation reaction on the Pd(111) surface in alkaline media: insights from quantum and molecular mechanics/doi:10.1039%2Fd2cp00909a/rivista:PCCP. Physical chemistry chemical physics (Print)/anno:2022/pagina_da:12569/pagina_a:12579/intervallo_pagine:12569–12579/volume:24
The ethanol electro-oxidation catalyzed by Pd in an alkaline environment involves several intermediate reaction steps promoted by the hydroxyl radical, OH. In this work, we report on the dynamical paths of the first step of this oxidation reaction, n
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fde318392e0a4610493af4eff04c3e1b
https://hdl.handle.net/11380/1280900
https://hdl.handle.net/11380/1280900
We present a multiscale, parameter-free approach to the estimation of a series of archetypal SN2 substitutions of halides in halomethane.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::def44dfe188f38d2585de46aa015ce3d
http://hdl.handle.net/11577/3428352
http://hdl.handle.net/11577/3428352
Autor:
Yaron Pshetitsky, Netanel Mendelman, Zhenlu Li, Mirco Zerbetto, Matthias Buck, Eva Meirovitch
Amide-bond equilibrium probability density
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b539d94561922c88feb41d2da7804191
http://hdl.handle.net/11577/3456561
http://hdl.handle.net/11577/3456561
Autor:
Mirco Zerbetto, Gian Andrea Rizzi, Riccardo Brandiele, Abdirisak Ahmed Isse, Christian Durante, Maria Chiara Dalconi, Armando Gennaro
Publikováno v:
ChemSusChem. 12:4229-4239
The metal-support interactions between sulfur-doped carbon supports (SMCs) and Pt nanoparticles (NPs) were investigated, aiming at verifying how sulfur functional groups can improve the electrocatalytic performance of Pt NPs towards the oxygen reduct
Publikováno v:
The Journal of Physical Chemistry B. 123:2745-2755
We report on progress toward improving NMR relaxation analysis in proteins in terms of the slowly relaxing local structure (SRLS) approach by developing a method that combines SRLS with molecular dynamics (MD) simulations. 15N-H bonds from the Rho GT