Search Results - "Mariano, Lorenzo A"

Spin-Vibronic Dynamics in Open-Shell Systems beyond the Spin Hamiltonian Formalism by Mariano, Lorenzo A., Mondal, Sourav, Lunghi, Alessandro

“…Vibronic coupling has a dramatic influence over a large number of molecular processes, ranging from photochemistry to spin relaxation and electronic transport…”
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Biased Spin-State Energetics of Fe(II) Molecular Complexes within Density-Functional Theory and the Linear-Response Hubbard U Correction by Mariano, Lorenzo A, Vlaisavljevich, Bess, Poloni, Roberta

“…The spin-state energetics of six Fe­(II) molecular complexes are computed using the linear-response Hubbard U approach within DFT. The adiabatic energy…”
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Improved Spin-State Energy Differences of Fe(II) Molecular and Crystalline Complexes via the Hubbard U‑Corrected Density by Mariano, Lorenzo A, Vlaisavljevich, Bess, Poloni, Roberta

“…We recently showed that the DFT+U approach with a linear-response U yields adiabatic energy differences biased toward high spin [Mariano et al. J. Chem. Theory…”
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Divergent Adsorption-Dependent Luminescence of Amino-Functionalized Lanthanide Metal–Organic Frameworks for Highly Sensitive NO2 Sensors by Gamonal, Arturo, Sun, Chen, Mariano, A. Lorenzo, Fernandez-Bartolome, Estefania, Guerrero-SanVicente, Elena, Vlaisavljevich, Bess, Castells-Gil, Javier, Marti-Gastaldo, Carlos, Poloni, Roberta, Wannemacher, Reinhold, Cabanillas-Gonzalez, Juan, Sanchez Costa, Jose

“…A novel gas sensing mechanism exploiting lanthanide luminescence modulation upon NO2 adsorption is demonstrated here. Two isostructural lanthanide-based…”
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Divergent Adsorption-Dependent Luminescence of Amino-Functionalized Lanthanide Metal-Organic Frameworks for Highly Sensitive NO 2 Sensors by Gamonal, Arturo, Sun, Chen, Mariano, A Lorenzo, Fernandez-Bartolome, Estefania, Guerrero-SanVicente, Elena, Vlaisavljevich, Bess, Castells-Gil, Javier, Marti-Gastaldo, Carlos, Poloni, Roberta, Wannemacher, Reinhold, Cabanillas-Gonzalez, Juan, Sanchez Costa, Jose

“…A novel gas sensing mechanism exploiting lanthanide luminescence modulation upon NO adsorption is demonstrated here. Two isostructural lanthanide-based…”
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Improved Spin-State Energy Differences of Fe(II) Molecular and Crystalline Complexes via the Hubbard U -Corrected Density by Mariano, Lorenzo A., Vlaisavljevich, Bess, Poloni, Roberta

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Spin-vibronic dynamics in open-shell systems beyond the spin Hamiltonian formalism by Mariano, Lorenzo A, Mondal, Sourav, Lunghi, Alessandro

“…Vibronic coupling has a dramatic influence over a large number of molecular processes, ranging from photo-chemistry, to spin relaxation and electronic…”
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Electric field-induced oxygen vacancies in YBa2Cu3O7 by 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…”
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The Mechanism of Spin-Phonon Relaxation in Endohedral Metallofullene Single Molecule Magnets by Sharma, Tanu, Tiwari, Rupesh Kumar, Dey, Sourav, Mariano, Lorenzo A, Lunghi, Alessandro, Rajaraman, Gopalan

“…This study presents the first-ever investigation of spin-phonon coupling mechanisms in fullerene-based single-molecule magnets (SMMs) using ab initio CASSCF…”
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Charting new regions of Cobalt's chemical space with maximally large magnetic anisotropy: A computational high-throughput study by Mariano, Lorenzo A, Nguyen, Vu Ha Anh, Briganti, Valerio, Lunghi, Alessandro

“…Magnetic anisotropy slows down magnetic relaxation and plays a prominent role in the design of permanent magnets. Coordination compounds of Co(II) in…”
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Improved Spin-State Energy Differences of Fe(II) molecular and crystalline complexes via the Hubbard U-corrected Density by Mariano, Lorenzo A, Vlaisavljevich, Bess, Poloni, Roberta

“…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…”
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An Artificial Neural Network-based Density Functional Approach for Adiabatic Energy Differences in Transition Metal Complexes by 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…”
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The role of electronic excited states in the spin-lattice relaxation of spin-1/2 molecules by 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 these experiments…”
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Probing the electric field-induced doping mechanism in YBa2Cu3O7 using computed Cu K-edge x-ray absorption spectra by Poloni, Roberta, Mariano, Lorenzo A, Prendergast, David, Garcia-Barriocanal, Javier

“…We recently demonstrated that the superconductor-to-insulator transition induced by ionic liquid gating of the high temperature superconductor YBa2Cu3O7 (YBCO)…”
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