Zobrazeno 1 - 10
of 156
pro vyhledávání: '"Liviu, Ungur"'
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:
Inorganic Chemistry. 61:5972-5976
A current understanding of the luminescence of lanthanide complexes is based on the phenomenological Judd-Ofelt (JO) theory. However, the mechanisms of electric-dipole transitions lying at its basis were never subjected to a rigorous analysis. Here,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1399c743583dda3eb7a2c0d77466322c
https://doi.org/10.1021/acs.inorgchem.2c00071
https://doi.org/10.1021/acs.inorgchem.2c00071
Autor:
Maolin You, Dong Shao, Yi-Fei Deng, Jiong Yang, Nian-Tao Yao, Yin-Shan Meng, Liviu Ungur, Yuan-Zhu Zhang
Publikováno v:
Inorganic Chemistry. 61:5855-5860
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f99dfe2ef1b3d848b846a02766749d7b
https://doi.org/10.1021/acs.inorgchem.2c00192
https://doi.org/10.1021/acs.inorgchem.2c00192
Autor:
Mauro Perfetti, Julia Rinck, Giuseppe Cucinotta, Christopher E. Anson, Xuejun Gong, Liviu Ungur, Liviu Chibotaru, Marie-Emmanuelle Boulon, Annie K. Powell, Roberta Sessoli
Publikováno v:
Frontiers in Chemistry, Vol 7 (2019)
In the search for new single molecule magnets (SMM), i.e., molecular systems that can retain their magnetization without the need to apply an external magnetic field, a successful strategy is to associate 3d and 4f ions to form molecular coordination
Externí odkaz:
https://doaj.org/article/386bcfef07874911b98c921c2798b731
Publikováno v:
Chemical Communications. 58:1784-1787
A μ4–O bridged Dy4 tetrahedron shows a diamagnetic ground state originating from the toroidal arrangement of the magnetic moment rather than the centripetal anisotropies, as revealed by ab initio calculations.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3d28183abf30a92e1b62d5ece0125342
https://doi.org/10.1039/d1cc06265d
https://doi.org/10.1039/d1cc06265d
Publikováno v:
Inorganic Chemistry Frontiers. 9:784-791
A series of Tb4 squares show single molecule toroic behavior as confirmed by ab initio calculations and the single-crystal micro-SQUID technique.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::becb506ab3959da4ffa1cd1efbf8ce39
https://doi.org/10.1039/d1qi01459e
https://doi.org/10.1039/d1qi01459e
Autor:
Yan-Cong Chen, Liviu Ungur, Yang Liu, Ming-Liang Tong, Guo-Zhang Huang, Le Tuan Anh Ho, Jun-Liang Liu
Publikováno v:
Angewandte Chemie. 133:27488-27493
Here we reported the deuteration of the metal-binding equatorial water molecules in a reported HoIII single-molecule magnet (SMM) with pentagonal-bipyramidal geometry, from [Ho(CyPh2 PO)2 (H2 O)5 ]3+ to [Ho(CyPh2 PO)2 (D2 O)5 ]3+ . The hyperfine stru
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6cce7b2ee40d3900ec4d24aef9b6ef2b
https://doi.org/10.1002/ange.202112764
https://doi.org/10.1002/ange.202112764
Autor:
Liviu Ungur, Mirijam Zobel, P. N. Degtyarenko, K. V. Zakharov, Mikhail Kendin, Dmitry M. Tsymbarenko, Maurizio Polentarutti, Alexander N. Vasiliev, Dimitry Grebenyuk
Publikováno v:
Inorganic Chemistry. 60:8049-8061
The unique family of coordination polymers [Ln4(OH)2(piv)10(H2O)2]∞ of 11 lanthanides (Ln = La-Er) has been prepared by a simple solution method based on controlled hydrolysis. The ribbon-like polymeric structure consisting of connected tetranuclea
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d95fe2c7270b069c265caf2d18afa6b0
https://doi.org/10.1021/acs.inorgchem.1c00581
https://doi.org/10.1021/acs.inorgchem.1c00581
Autor:
Z. C. Wong, Liviu Ungur
Publikováno v:
Physical Chemistry Chemical Physics. 23:19054-19070
The linear vibronic coupling constants of the benzene radical cation and anion have been obtained with different levels of the GW approximation, including G0W0, eigenvalue self-consistent GW, and quasiparticle self-consistent GW, as well as DFT with
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a9b787a92f9f9f9d7835dc2ba7247303
https://doi.org/10.1039/d1cp02795f
https://doi.org/10.1039/d1cp02795f
Autor:
Liviu Ungur, Giang K. T. Nguyen
Publikováno v:
Physical Chemistry Chemical Physics. 23:10303-10310
Herein, we report a theoretical investigation of the electronic structure and magnetic properties in [(Cp2Me4HLn(THF))2(μ-N2˙)]- and [(Cp2Me4HLn)2(μ-N2˙)]- (THF = tetrahydrofuran, CpMe4H = tetramethylcyclopentadienyl, Ln = Tb, Dy) complexes [as r
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2703fac6589e36b84d1cfb6c060d33d4
https://doi.org/10.1039/d1cp00452b
https://doi.org/10.1039/d1cp00452b