Zobrazeno 1 - 10
of 172
pro vyhledávání: '"Coen, de Graaf"'
Autor:
Yingjing Yan, Laura Abella, Rong Sun, Yu-Hui Fang, Yannick Roselló, Yi Shen, Meihe Jin, Antonio Rodríguez-Fortea, Coen de Graaf, Qingyu Meng, Yang-Rong Yao, Luis Echegoyen, Bing-Wu Wang, Song Gao, Josep M. Poblet, Ning Chen
Publikováno v:
Nature Communications, Vol 14, Iss 1, Pp 1-10 (2023)
Abstract Understanding metal-metal bonding involving f-block elements has been a challenging goal in chemistry. Here we report a series of mixed-valence di-metallofullerenes, ThDy@C2n (2n = 72, 76, 78, and 80) and ThY@C2n (2n = 72 and 78), which feat
Externí odkaz:
https://doaj.org/article/4cc9c8b53f274266bac488da44bab14c
Autor:
Jiaxin Zhuang, Roser Morales-Martínez, Jiangwei Zhang, Yaofeng Wang, Yang-Rong Yao, Cuiying Pei, Antonio Rodríguez-Fortea, Shuao Wang, Luis Echegoyen, Coen de Graaf, Josep M. Poblet, Ning Chen
Publikováno v:
Nature Communications, Vol 12, Iss 1, Pp 1-8 (2021)
Studying the nature of actinide-actinide bonds is important for understanding the electronic structure of the 5f elements, but the synthesis of these chemical bonds remains extremely challenging. Here, the authors report a strong covalent Th-Th bond
Externí odkaz:
https://doaj.org/article/2560ea86b141464d8518b55dc75195bd
Publikováno v:
APL Materials, Vol 9, Iss 2, Pp 021109-021109-7 (2021)
A detailed study on the single-molecule ferroelectric property of Preyssler-type polyoxometalates (POMs), [M3+P5W30O110]12− (M = La, Gd, and Lu), is performed by density functional theory calculations. Linked to one H2O molecule, the cation (M3+) e
Externí odkaz:
https://doaj.org/article/b6f9e32c2f8346b7b7490415f2667682
Autor:
Antonio Moreno-Vicente, Yannick Roselló, Ning Chen, Luis Echegoyen, Paul W. Dunk, Antonio Rodríguez-Fortea, Coen de Graaf, Josep M. Poblet
Publikováno v:
Journal of the American Chemical Society. 145:6710-6718
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8195d5618902c8b564dc2bb6a08ab565
https://doi.org/10.1021/jacs.2c12346
https://doi.org/10.1021/jacs.2c12346
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:
Giovanni Li Manni, Ignacio Fdez. Galván, Ali Alavi, Flavia Aleotti, Francesco Aquilante, Jochen Autschbach, Davide Avagliano, Alberto Baiardi, Jie J. Bao, Stefano Battaglia, Letitia Birnoschi, Alejandro Blanco-González, Sergey I. Bokarev, Ria Broer, Roberto Cacciari, Paul B. Calio, Rebecca K. Carlson, Rafael Carvalho Couto, Luis Cerdán, Liviu F. Chibotaru, Nicholas F. Chilton, Jonathan Richard Church, Irene Conti, Sonia Coriani, Juliana Cuéllar-Zuquin, Razan E. Daoud, Nike Dattani, Piero Decleva, Coen de Graaf, Mickaël G. Delcey, Luca De Vico, Werner Dobrautz, Sijia S. Dong, Rulin Feng, Nicolas Ferré, Michael Filatov(Gulak), Laura Gagliardi, Marco Garavelli, Leticia González, Yafu Guan, Meiyuan Guo, Matthew R. Hennefarth, Matthew R. Hermes, Chad E. Hoyer, Miquel Huix-Rotllant, Vishal Kumar Jaiswal, Andy Kaiser, Danil S. Kaliakin, Marjan Khamesian, Daniel S. King, Vladislav Kochetov, Marek Krośnicki, Arpit Arun Kumaar, Ernst D. Larsson, Susi Lehtola, Marie-Bernadette Lepetit, Hans Lischka, Pablo López Ríos, Marcus Lundberg, Dongxia Ma, Sebastian Mai, Philipp Marquetand, Isabella C. D. Merritt, Francesco Montorsi, Maximilian Mörchen, Artur Nenov, Vu Ha Anh Nguyen, Yoshio Nishimoto, Meagan S. Oakley, Massimo Olivucci, Markus Oppel, Daniele Padula, Riddhish Pandharkar, Quan Manh Phung, Felix Plasser, Gerardo Raggi, Elisa Rebolini, Markus Reiher, Ivan Rivalta, Daniel Roca-Sanjuán, Thies Romig, Arta Anushirwan Safari, Aitor Sánchez-Mansilla, Andrew M. Sand, Igor Schapiro, Thais R. Scott, Javier Segarra-Martí, Francesco Segatta, Dumitru-Claudiu Sergentu, Prachi Sharma, Ron Shepard, Yinan Shu, Jakob K. Staab, Tjerk P. Straatsma, Lasse Kragh Sørensen, Bruno Nunes Cabral Tenorio, Donald G. Truhlar, Liviu Ungur, Morgane Vacher, Valera Veryazov, Torben Arne Voß, Oskar Weser, Dihua Wu, Xuchun Yang, David Yarkony, Chen Zhou, J. Patrick Zobel, Roland Lindh
Publikováno v:
Journal of Chemical Theory and Computation.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e5c743fdd0f7bf1fbaab9b764bafcf81
https://doi.org/10.1021/acs.jctc.3c00182
https://doi.org/10.1021/acs.jctc.3c00182
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
Publikováno v:
Reference Module in Chemistry, Molecular Sciences and Chemical Engineering ISBN: 9780124095472
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a5aeb21dd5ff3d5c74f436362503a40d
https://doi.org/10.1016/b978-0-12-821978-2.00060-x
https://doi.org/10.1016/b978-0-12-821978-2.00060-x
Publikováno v:
Reference Module in Chemistry, Molecular Sciences and Chemical Engineering ISBN: 9780124095472
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8419fca90c497e76c98885a8b8747dda
https://doi.org/10.1016/b978-0-12-821978-2.00056-8
https://doi.org/10.1016/b978-0-12-821978-2.00056-8
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