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Resultats globals: 12 registres trobats en 0.02 segons.
Articles, 12 registres trobats
Articles 12 registres trobats  1 - 10següent  anar al registre:
1.
24 p, 1.7 MB Accurate prediction of vertical electronic transitions of Ni(II) coordination compounds via time dependent density functional theory / Sciortino, Giuseppe (Universitat Autònoma de Barcelona. Departament de Química) ; Lihi, Norbert (University of Debrecen) ; Czine, Tamás (University of Debrecen. Department of Inorganic and Analytical Chemistry) ; Maréchal, Jean-Didier (Universitat Autònoma de Barcelona. Departament de Química) ; Lledós, Agustí (Universitat Autònoma de Barcelona. Departament de Química) ; Garribba, Eugenio (Università di Sassari. Dipartimento di Chimica e Farmacia)
Time dependent density functional theory calculations are completed for five Ni(II) complexes formed by polydentate peptides to predict the electronic absorption spectrum. The ligands examined were glycyl-glycyl-glycine (GGG), glycyl-glycyl-glycyl-glycine (GGGG), glycyl-glycyl-histidine (GGH), glycyl-glycyl-cysteine (GGC), and triethylenetetramine (trien). [...]
2018 - 10.1002/qua.25655
International Journal of Quantum Chemistry, Vol. 118, Issue 16 (August 2018) , p. e25655  
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2.
11 p, 3.7 MB Localized electronic vacancy level and its effect on the properties of doped manganites / Juan, Dilson (Institut Català de Nanociència i Nanotecnologia) ; Pruneda, Miguel (Institut Català de Nanociència i Nanotecnologia) ; Ferrari, Valeria Paola (Instituto Jorge A. Sabato)
Oxygen vacancies are common to most metal oxides and usually play a crucial role in determining the properties of the host material. In this work, we perform ab initio calculations to study the influence of vacancies in doped manganites La Sr MnO , varying both the vacancy concentration and the chemical composition within the ferromagnetic-metallic range (0. [...]
2021 - 10.1038/s41598-021-85945-5
Scientific reports, Vol. 11 (2021) , art. 6706  
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3.
18 p, 7.5 MB Graphene on two-dimensional hexagonal BN, AlN, and GaN : electronic, spin-orbit, and spin relaxation properties / Zollner, Klaus (University of Regensburg. Institute for Theoretical Physics) ; Cummings, Aron (Institut Català de Nanociència i Nanotecnologia) ; Roche, Stephan (Institut Català de Nanociència i Nanotecnologia) ; Fabian, Jaroslav (University of Regensburg. Institute for Theoretical Physics)
We investigate the electronic band structure of graphene on a series of two-dimensional hexagonal nitride insulators hXN, X=B, Al, and Ga, with first-principles calculations. A symmetry-based model Hamiltonian is employed to extract orbital parameters and spin-orbit coupling (SOC) from the low-energy Dirac bands of the proximitized graphene. [...]
2021 - 10.1103/PhysRevB.103.075129
Physical review B, Vol. 103, issue 7 (Feb. 2021) , art. 75129  
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4.
30 p, 1.3 MB Water/methanol solutions characterized by liquid μ-jet XPS and DFT-The methanol hydration case / Pellegrin, Eric (ALBA Laboratori de Llum de Sincrotró) ; Pérez-Dieste, Virginia (ALBA Laboratori de Llum de Sincrotró) ; Escudero, Carlos (ALBA Laboratori de Llum de Sincrotró) ; Rejmak, Pawel (Institute of Physics PAS (Varsòvia, Polònia)) ; Gonzalez Martinez de Lapera, Nahikari (ALBA Laboratori de Llum de Sincrotró) ; Fontsere, Abel (ALBA Laboratori de Llum de Sincrotró) ; Prat, Jordi (ALBA Laboratori de Llum de Sincrotró) ; Fraxedas, Jordi (Institut Català de Nanociència i Nanotecnologia) ; Ferrer Fàbregas, Salvador (ALBA Laboratori de Llum de Sincrotró)
The advent of liquid μ-jet setups as proposed by Faubel and Winter - in conjunction with X-ray Photoemission Spectroscopy (XPS) - has opened up a large variety of experimental possibilities in the field of atomic and molecular physics. [...]
2020 - 10.1016/j.molliq.2019.112258
Journal of Molecular Liquids, Vol. 300 (Feb. 2020) , art. 112258  
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5.
12 p, 1004.2 KB Spectroscopic properties of few-layer tin chalcogenides / Dewandre, Antoine (Université de Liège. Department of Physics) ; Verstraete, Matthieu J. (Université de Liège. Department of Physics) ; Grobert, Nicole (University of Oxford. Department of Materials) ; Zanolli, Zeila (Institut Català de Nanociència i Nanotecnologia)
Stable structures of layered SnS and SnSe and their associated electronic and vibrational spectra are predicted using first-principles DFT calculations. The calculations show that both materials undergo a phase transformation upon thinning whereby the in-plane lattice parameters ratio a/b converges towards 1, similar to the high-temperature behaviour observed for their bulk counterparts. [...]
2019 - 10.1088/2515-7639/ab3513
JPhys materials, Vol. 2, Núm. 4 (October 2019) , art. 044005  
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6.
27 p, 1.3 MB Neutral organic radical formation by chemisorption on metal surfaces / Ajayakumar, M. R. (Institut de Ciència de Materials de Barcelona) ; Moreno, Cesar (Institut Català de Nanociència i Nanotecnologia) ; Alcón, Isaac (Universitat de Barcelona. Departament de Ciència de Materials i Química Física) ; Illas, Francesc (Universitat de Barcelona. Departament de Ciència de Materials i Química Física) ; Rovira Angulo, Concepció (Institut de Ciència de Materials de Barcelona) ; Veciana i Miró, Jaume (Institut de Ciència de Materials de Barcelona) ; Bromley, Stefan (Universitat de Barcelona. Departament de Ciència de Materials i Química Física) ; Mugarza, Aitor (Institut Català de Nanociència i Nanotecnologia) ; Mas-Torrent, Marta (Institut de Ciència de Materials de Barcelona)
Organic radical monolayers (r-MLs) bonded to metal surfaces are potential materials for the development of molecular (spin)electronics. Typically, stable radicals bearing surface anchoring groups are used to generate r-MLs. [...]
2020 - 10.1021/acs.jpclett.0c00269
Journal of physical chemistry letters, Vol. 11, issue 10 (May 2020) , p. 3897-3904  
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7.
8 p, 572.4 KB Quantitative theory of triplet pairing in the unconventional superconductor LaNiGa2 / Ghosh, Sudeep Kumar (University of Kent) ; Csire, Gabor (Institut Català de Nanociència i Nanotecnologia) ; Whittlesea, Philip (University of Kent) ; Annett, James (University of Bristol) ; Gradhand, Martin (University of Bristol) ; Újfalussy, Balázs (Hungarian Academy of Sciences) ; Quintanilla, Jorge (University of Kent)
The exceptionally low-symmetry crystal structures of the time-reversal symmetry-breaking superconductors LaNiC2 and LaNiGa2 lead to an internally antisymmetric nonunitary triplet state as the only possibility compatible with experiments. [...]
2020 - 10.1103/PhysRevB.101.100506
Physical review B, Vol. 101, Issue 10 (March 2020) , art. 100506  
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8.
15 p, 589.2 KB Guidelines for selecting interlayer spacers in synthetic 2D-based antiferromagnets from first-principles simulations / Cuadrado, Ramón (Institut Català de Nanociència i Nanotecnologia) ; Pruneda, Miguel (Institut Català de Nanociència i Nanotecnologia)
Following the recent synthesis of graphene-based antiferromagnetic ultrathin heterostructures made of Co and Fe, we analyse the effect of the spacer between both ferromagnetic materials. Using density functional calculations, we carried out an exhaustive study of the geometric, electronic and magnetic properties for intercalated single Co MLs on top of Ir(111) coupled to monolayered Fe through n graphene layers (n = 1, 2, 3) or monolayered h-BN. [...]
2019 - 10.3390/nano9121764
Nanomaterials, Vol. 9, Issue 12 (December 2019) , art. 1764  
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9.
10 p, 816.7 KB Ligand-mediated band engineering in bottom-up assembled SnTe nanocomposites for thermoelectric energy conversion / Ibáñez, Maria (EMPA-Swiss Federal Laboratories for Materials Science and Technology) ; Hasler, Roger (Empa-Swiss Federal Laboratories for Materials Science and Technology) ; Genç, Aziz (Institut Català de Nanociència i Nanotecnologia) ; Liu, Yu (Institute of Science and Technology Austria) ; Kuster, Beatrice (Empa-Swiss Federal Laboratories for Materials Science and Technology) ; Schuster, Maximilian (ETH Zürich. Department of Chemistry and Applied Biosciences) ; Dobrozhan, Oleksandr (Institut de Recerca en Energia de Catalunya) ; Cadavid, Doris (Institut de Recerca en Energia de Catalunya) ; Arbiol i Cobos, Jordi (Institut Català de Nanociència i Nanotecnologia) ; Cabot, Andreu (Institut de Recerca en Energia de Catalunya) ; Kovalenko, Maksym V. (ETH Zürich. Department of Chemistry and Applied Biosciences)
The bottom-up assembly of colloidal nanocrystals is a versatile methodology to produce composite nanomaterials with precisely tuned electronic properties. Beyond the synthetic control over crystal domain size, shape, crystal phase, and composition, solution-processed nanocrystals allow exquisite surface engineering. [...]
2019 - 10.1021/jacs.9b01394
Journal of the American Chemical Society, Vol. 141, Issue 20 (May 2019) , p. 8025-8029  
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10.
33 p, 804.3 KB In-situ scrutiny of the relationship between polymorphic phases and properties of self-assembled monolayers of a biphenyl based thiol / Paradinas Aranjuelo, Marcos (Institut Català de Nanociència i Nanotecnologia) ; Munuera, Carmen (Institut de Ciència de Materials de Barcelona) ; Buck, Manfred (University of St. Andrews. EaStCHEM School of Chemistry) ; Ocal García, Carmen (Institut de Ciència de Materials de Barcelona)
Two polymorphic phases of ω-(4'-methylbiphenyl-4-yl) butane-1-thiol (BP4) molecules formed on Au(111) were investigated by multidimensional atomic force microscopy, combining conductivity measurements, electrostatic characterization, friction force mapping, and normal force spectroscopy. [...]
2018 - 10.1021/acs.jpcb.7b05958
Journal of physical chemistry B, Vol. 122, Issue 2 (January 2018) , p. 657-665  
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Articles : 12 registres trobats   1 - 10següent  anar al registre:
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