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pro vyhledávání: '"Mariano, Lorenzo A."'
Magnetic anisotropy slows down magnetic relaxation and plays a prominent role in the design of permanent magnets. Coordination compounds of Co(II) in particular exhibit large magnetic anisotropy in the presence of low-coordination environments and ha
Externí odkaz:
http://arxiv.org/abs/2409.04418
Autor:
Mariano, Lorenzo A., Nguyen, Vu Ha Anh, Petersen, Jonatan B., Björnsson, Magnus, Bendix, Jesper, Eaton, Gareth R., Eaton, Sandra S., Lunghi, Alessandro
Magnetic resonance is a prime method for the study of chemical and biological structures and their dynamical processes. The interpretation of many of these experiments relies on understanding how the spin of unpaired electrons exchanges energy with t
Externí odkaz:
http://arxiv.org/abs/2407.01380
Vibronic coupling has a dramatic influence over a large number of molecular processes, ranging from photo-chemistry, to spin relaxation and electronic transport. The simulation of vibronic coupling with multi-reference wavefunction methods has been l
Externí odkaz:
http://arxiv.org/abs/2310.04278
Autor:
de Mendonca, Joao Paulo Almeida, Mariano, Lorenzo A., Devijver, Emilie, Jakse, Noel, Poloni, Roberta
During the past decades, approximate Kohn-Sham density-functional theory schemes garnered many successes in computational chemistry and physics; yet the performance in the prediction of spin state energetics is often unsatisfactory. By means of a mac
Externí odkaz:
http://arxiv.org/abs/2304.07899
We recently showed that the DFT+U approach with a linear-response U yields adiabatic energy differences biased towards high spin [Mariano et al. J. Chem. Theory Comput. 2020, 16, 6755-6762]. Such bias is removed here by employing a density-corrected
Externí odkaz:
http://arxiv.org/abs/2101.07035
Autor:
Mariano, Lorenzo A., Poloni, Roberta
The microscopic doping mechanism behind the superconductor-to-insulator transition of a thin film of YBa2Cu3O7 was recently identified as due to the migration of O atoms from the CuO chains of the film. Here we employ density-functional theory calcul
Externí odkaz:
http://arxiv.org/abs/2010.05786
We recently demonstrated that the superconductor-to-insulator transition induced by ionic liquid gating of the high temperature superconductor YBa2Cu3O7 (YBCO) is accompanied by a deoxygenation of the sample [Perez-Munoz et al., PNAS 114, 215 (2017)]
Externí odkaz:
http://arxiv.org/abs/1810.08500
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Akademický článek
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Publikováno v:
Journal of Chemical Theory & Computation; 1/9/2024, Vol. 20 Issue 1, p323-332, 10p
