Zobrazeno 1 - 10
of 75
pro vyhledávání: '"Marco Fusè"'
Autor:
Simone Potenti, Lorenzo Spada, Marco Fusè, Giordano Mancini, Andrea Gualandi, Costanza Leonardi, Pier Giorgio Cozzi, Cristina Puzzarini, Vincenzo Barone
Publikováno v:
ACS Omega, Vol 6, Iss 20, Pp 13170-13181 (2021)
Externí odkaz:
https://doaj.org/article/5aa5e5922399433c9869162016c4b02a
Autor:
Giovanna Longhi, Simone Ghidinelli, Sergio Abbate, Giuseppe Mazzeo, Marco Fusè, Stefan E. Boiadjiev, David A. Lightner
Publikováno v:
Molecules, Vol 28, Iss 6, p 2564 (2023)
In this work we review research activities on a few of the most relevant structural aspects of bilirubin (BR) and biliverdin (BV). Special attention is paid to the exocyclic C=C bonds being in mostly Z rather than E configurations, and to the overall
Externí odkaz:
https://doaj.org/article/d6dcfd9eab0f4ac18a9f6093957fe24f
Publikováno v:
Symmetry, Vol 14, Iss 6, p 1108 (2022)
The magnetic circular dichroism (MCD) spectrum of N,N′-bis(2,6-diisopropylphenyl)-1,6,7,12-tetraphenoxyperylene-3,4:9,10-tetracarboxydiimide, also known as Lumogen Red 300 or ROT-300, has been recorded both in achiral and chiral solvents. The induc
Externí odkaz:
https://doaj.org/article/9d29b8bf85f348ef8c35c6b21e7b0bd6
Autor:
Vincenzo Barone, Marco Fusè
Publikováno v:
The Journal of Physical Chemistry A. 127:3648-3657
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::bb6f0b4a759061f1dc605da8be6fae93
https://doi.org/10.1021/acs.jpca.3c01174
https://doi.org/10.1021/acs.jpca.3c01174
Publikováno v:
Journal of Chemical Theory and Computation. 19:1243-1260
The accurate characterization of prototypical bricks of life can strongly benefit from the integration of high resolution spectroscopy and quantum mechanical computations. We have selected a number of representative amino acids (glycine, alanine, ser
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::85d87a15a64bb52625cdd956d5f1f614
https://doi.org/10.1021/acs.jctc.2c01143
https://doi.org/10.1021/acs.jctc.2c01143
Publikováno v:
Frontiers in Chemistry, Vol 8 (2020)
Accuracy and interpretability are often seen as the devil and holy grail in computational spectroscopy and their reconciliation remains a primary research goal. In the last few decades, density functional theory has revolutionized the situation, pavi
Externí odkaz:
https://doaj.org/article/95eaa501efe742578ac7a79a1b4dba27
Publikováno v:
Frontiers in Chemistry, Vol 8 (2020)
Over the last decade, molecules capable of emitting circularly polarized light have attracted growing attention for potential technological and biological applications. The efficiency of such devices depend on multiple parameters, in particular the m
Externí odkaz:
https://doaj.org/article/5635104678dc40119bb69b6f4c07b8b9
Publikováno v:
Frontiers in Chemistry, Vol 8 (2020)
We extend a recently proposed computational strategy for the simulation of absorption spectra of semi-rigid molecular systems in condensed phases to the emission spectra of flexible chromophores. As a case study, we have chosen the CPL spectrum of ca
Externí odkaz:
https://doaj.org/article/3cb5d0562baf431ebcc2c3a71addc2d0
Publikováno v:
Molecules, Vol 26, Iss 23, p 7404 (2021)
Nitroxide radicals are characterized by a long-lived open-shell electronic ground state and are strongly sensitive to the chemical environment, thus representing ideal spin probes and spin labels for paramagnetic biomolecules and materials. However,
Externí odkaz:
https://doaj.org/article/d7c7812a8041484e90152d2dcef6c51c
Publikováno v:
Journal of Chemical Theory and Computation. 18:6203-6216
The ongoing integration of quantum chemistry, statistical mechanics, and artificial intelligence is paving the route toward more effective and accurate strategies for the investigation of the spectroscopic properties of medium-to-large size chromo- p
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fb64ef948a342ccb92c58c19382dd88f
https://doi.org/10.1021/acs.jctc.2c00654
https://doi.org/10.1021/acs.jctc.2c00654