Zobrazeno 1 - 10
of 10
pro vyhledávání: '"Marc Alías"'
Publikováno v:
Inorganics, Vol 8, Iss 2, p 16 (2020)
A computational study is presented in which two strategies of ligand modifications have been explored to invert the relative energy of the metal-to-ligand charge transfer (MLCT) and metal-centered (MC) state in Fe(II)-polypyridyl complexes. Replacing
Externí odkaz:
https://doaj.org/article/922cbbdc7e884d37a9551cf88ffe5dbf
Autor:
Antonio Moreno-Vicente, Marc Alías-Rodríguez, Paul W. Dunk, Coen de Graaf, Josep M. Poblet, Antonio Rodríguez-Fortea
Publikováno v:
Inorganic Chemistry Frontiers. 10:908-914
The smallest borafullerene U@C27B has been synthesized using a laser vaporization cluster source. The U atom, placed in the middle of the cage and interacting with all the 28 atoms, is formally described as highly oxidized U(vi).
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ea6cba0a04c869806bc0b3fbb02e4198
https://doi.org/10.1039/d2qi02160a
https://doi.org/10.1039/d2qi02160a
Autor:
Marc Alías-Rodríguez, Martina Basini, Lara Benfatto, Yorrick Boeije, Irene Burghardt, Andrew Burnett, Lin Chen, Eric Collet, Rory Cowin, Ilya Eremin, Graham Fleming, Aswathy V. Girija, Kunio Ishida, Shinichiro Iwai, J. Olof Johansson, Steven L. Johnson, Kota Katsumi, James McCusker, Christophe Odin, Matteo Puviani, Jan M. Rost, Habib Rostami, Mattia Udina, Julia Weinstein
Publikováno v:
Faraday Discussions. 237:198-223
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1800b06df2d20d0af1ce55d1887d68e4
https://doi.org/10.1039/d2fd90036j
https://doi.org/10.1039/d2fd90036j
Publikováno v:
Faraday Discussions
Faraday Discussions, 2022, ⟨10.1039/D2FD00027J⟩
Faraday Discussions, 2022, ⟨10.1039/D2FD00027J⟩
International audience; First row transition metal complexes with d 4 to d 7 electronic configuration exhibit spin-crossover (SCO), which can be induced by external stimulus such as temperature, pressure, light. The low-spin to high-spin transition h
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8c2d1269c2bfa1a73ed94c8d534415e6
https://doi.org/10.1039/d2fd00027j
https://doi.org/10.1039/d2fd00027j
Autor:
Woojin Park, Marc Alías-Rodríguez, Daeheum Cho, Seunghoon Lee, Miquel Huix-Rotllant, Cheol Ho Choi
Publikováno v:
Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, 2022, ⟨10.1021/acs.jctc.2c00746⟩
Journal of Chemical Theory and Computation, 2022, ⟨10.1021/acs.jctc.2c00746⟩
International audience; It is demonstrated that the challenging core-hole particle (CHP) orbital relaxation for core electron spectra can be readily achieved by the mixed-reference spin-flip (MRSF)–time-dependent density functional theory (TDDFT).
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::23949536b4e25dcbc65e5a1e0aa29dff
https://hal.science/hal-03790799
https://hal.science/hal-03790799
Publikováno v:
Journal of the American Chemical Society
Journal of the American Chemical Society, 2021, ⟨10.1021/jacs.1c07039⟩
Journal of the American Chemical Society, American Chemical Society, 2021, ⟨10.1021/jacs.1c07039⟩
Journal of the American Chemical Society, 2021, ⟨10.1021/jacs.1c07039⟩
Journal of the American Chemical Society, American Chemical Society, 2021, ⟨10.1021/jacs.1c07039⟩
International audience; Most aromatic ketones containing first-row elements undergo unexpectedly fast intersystem crossing in few tens of picoseconds and a quantum yield close to unity. Among them, xanthone (9H-xanthen-9-one) possesses one of the fas
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::caa124dc0681dfe420ef3b461957c7d7
https://hal.science/hal-03425678/document
https://hal.science/hal-03425678/document
Most aromatic ketones containing first-row elements undergo unexpectedly fast intersystem crossing in few tens of picosecond and a quantum yield close to unity. Among them, xanthone (9H-xanthen-9-one) possesses one of the fastest intersystem crossing
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::396671a0f21f87aad0255a3cac5fc8db
https://doi.org/10.33774/chemrxiv-2021-k6hqt-v2
https://doi.org/10.33774/chemrxiv-2021-k6hqt-v2
Publikováno v:
Inorganics, Vol 8, Iss 2, p 16 (2020)
Inorganics
Volume 8
Issue 2
Inorganics
Volume 8
Issue 2
A computational study is presented in which two strategies of ligand modifications have been explored to invert the relative energy of the metal-to-ligand charge transfer (MLCT) and metal-centered (MC) state in Fe(II)-polypyridyl complexes. Replacing
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e0ec71ff5755406e2dc810945c3cab3a
https://www.mdpi.com/2304-6740/8/2/16
https://www.mdpi.com/2304-6740/8/2/16
Publikováno v:
Dipòsit Digital de la UB
Universidad de Barcelona
Universidad de Barcelona
Investigation of the excited state decay dynamics of transition metal systems is a crucial step for the development of photoswitchable molecular based ma- terials with applications in growing fields as energy conversion, data storage or molecular dev
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ed33d530e114772a758ea85071ebc972
https://doi.org/10.1002/chem.201801990
https://doi.org/10.1002/chem.201801990
Autor:
Mar Reguero, Wei Chen, Lun Ma, Muhammad N. Huda, Marc Alías, Noura Alkhaldi, Coen de Graaf, Junying Zhang
Publikováno v:
Phys Chem Chem Phys
Copper cysteamine (Cu-Cy) is a new type of photosensitizer, which can be activated not only by ultraviolet light, but also by X-rays, microwaves and ultrasound to generate reactive oxygen species for treating cancer and infection diseases. Moreover,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c14dfb861540e0e638b2a7f9fac81f45
https://pubmed.ncbi.nlm.nih.gov/31528957
https://pubmed.ncbi.nlm.nih.gov/31528957