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Dipòsit Digital de Documents de la UAB 12 registres trobats  1 - 10següent  anar al registre: La cerca s'ha fet en 0.02 segons. 
1.
12 p, 2.5 MB Tunable particle-agglomeration and magnetic coupling in bi-magnetic nanocomposites / Maltoni, Pierfrancesco (Uppsala University. Department of Materials Science and Engineering) ; Baričić, Miran (Università degli Studi Di Genova) ; Barucca, Gianni (Consiglio Nazionale delle Ricerche) ; Spadaro, Maria Chiara (Università Politecnica delle Marche) ; Arbiol i Cobos, Jordi (Institut Català de Nanociència i Nanotecnologia) ; Yaacoub, Nader (Le Mans Université) ; Peddis, Davide (Consiglio Nazionale delle Ricerche) ; Mathieu, Roland (Uppsala University. Department of Materials Science and Engineering)
A set of non-stoichiometric Zn-Co-ferrite nanoparticles (NPs) was prepared by thermal decomposition of metallic complexes, in the presence of oleic acid, and, after a ligand-exchange process, was coated by a hydrophilic surfactant: these NPs were used as seeds in a sol-gel self-combustion synthesis to prepare nanocomposites (NCs) with a fixed weight ratio. [...]
2023 - 10.1039/d3cp03689h
Physical chemistry chemical physics, Vol. 25, Issue 40 (October 2023) , p. 27817-27828  
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2.
8 p, 2.7 MB Magnetic properties of coordination clusters with {Mn4} and {Co4} antiferromagnetic cores / Achilli, Simona (Universitá degli Studi di Milano. Dipartimento di Fisica "Aldo Pontremoli") ; Besson, Claire (The George Washington University. Department of Chemistry) ; He, Xu (Institut Català de Nanociència i Nanotecnologia) ; Ordejon, Pablo (Institut Català de Nanociència i Nanotecnologia) ; Meyer, Carola (Universität Osnabrück. Department of Physics) ; Zanolli, Zeila (Institut Català de Nanociència i Nanotecnologia)
We present a joint experimental and theoretical characterization of the magnetic properties of coordination clusters with an antiferromagnetic core of four magnetic ions. Two different compounds are analyzed, with Co and Mn ions in the core. [...]
2022 - 10.1039/d1cp03904k
Physical chemistry chemical physics, Vol. 24, issue 6 (Feb. 2022) , p. 3780-3787  
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3.
36 p, 1.2 MB Accounting for the instantaneous disorder in the enzyme-substrate Michaelis complex to calculate the Gibbs free energy barrier of an enzyme reaction / Romero Tellez, Sonia (Universitat Autònoma de Barcelona. Institut de Biotecnologia i de Biomedicina "Vicent Villar Palasí") ; Cruz Saez, Alejandro (Universitat Autònoma de Barcelona. Departament de Química) ; Masgrau, Laura (Universitat Autònoma de Barcelona. Institut de Biotecnologia i de Biomedicina "Vicent Villar Palasí") ; González-Lafont, Àngels (Universitat Autònoma de Barcelona. Institut de Biotecnologia i de Biomedicina "Vicent Villar Palasí") ; Lluch López, Josep Maria (Universitat Autònoma de Barcelona. Departament de Química)
Many enzyme reactions present instantaneous disorder. These dynamic fluctuations in the enzyme-substrate Michaelis complexes generate a wide range of energy barriers that cannot be experimentally observed, but that determine the measured kinetics of the reaction. [...]
2021 - 10.1039/d1cp01338f
Physical Chemistry Chemical Physics, Vol. 23 (June 2021) , p. 13042-13054  
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4.
21 p, 1.3 MB Charge transfer in steam purified arc discharge single walled carbon nanotubes filled with lutetium halides / Santidrián, Ana (J. Heyrovsky Institute of the Physical Chemistry) ; Kierkowicz, Magdalena (Institut de Ciència de Materials de Barcelona) ; Pach, Elzbieta (Institut Català de Nanociència i Nanotecnologia) ; Darvasiová, Denisa (J. Heyrovsky Institute of the Physical Chemistry) ; Ballesteros, Belén (Institut Català de Nanociència i Nanotecnologia) ; Tobias, Gerard (Institut de Ciència de Materials de Barcelona) ; Kalbáč, Martin (J. Heyrovsky Institute of the Physical Chemistry)
In the present work, the effect of doping on electronic properties in bulk purified and filled arc-discharge single-walled carbon nanotubes samples is studied for the first time by in situ Raman spectroelectrochemical method. [...]
2020 - 10.1039/d0cp01408g
Physical chemistry chemical physics, Vol. 22, issue 18 (2020) , p. 10063-10075  
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5.
13 p, 973.0 KB Structural determination of Bi-doped magnetite multifunctional nanoparticles for contrast imaging / Laguna-Marco, María Angeles (Instituto de Ciencia de Materiales de Aragón) ; Piquer, Cristina (Instituto de Ciencia de Materiales de Aragón) ; Gómez Roca, Alejandro. (Institut Català de Nanociència i Nanotecnologia) ; Boada, Roberto (Instituto de Ciencia de Materiales de Aragón) ; Andrés-Vergés, Manuel (Universidad de Extremadura. Departamento de Química Orgánica e Inorgánica) ; Veintemillas-Verdaguer, Sabino (Instituto de Ciencia de Materiales de Madrid) ; Serna, C. J. (Instituto de Ciencia de Materiales de Madrid) ; Iadecola, A. (Elettra Sincrotrone Trieste) ; Chaboy, J. (Instituto de Ciencia de Materiales de Aragón)
To determine with precision how Bi atoms are distributed in Bi-doped iron oxide nanoparticles their structural characterization has been carried out by X-ray absorption spectroscopy (XAS) recorded at the K edge of Fe and at the L edge of Bi. [...]
2014 - 10.1039/c4cp01392a
Physical chemistry chemical physics, Vol. 16, issue 34 (Sep. 2014) , p. 18301-18310  
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6.
33 p, 1.2 MB Water adsorption, dissociation and oxidation on SrTiO3 and ferroelectric surfaces revealed by ambient pressure X-ray photoelectron spectroscopy / Domingo Marimon, Neus (Institut Català de Nanociència i Nanotecnologia) ; Pach, Elzbieta (Institut Català de Nanociència i Nanotecnologia) ; Cordero Edwards, Rohini Kumara (Institut Català de Nanociència i Nanotecnologia) ; Pérez-Dieste, Virginia (ALBA Laboratori de Llum de Sincrotró) ; Escudero, Carlos (ALBA Laboratori de Llum de Sincrotró) ; Verdaguer Prats, Albert (Institut de Ciència de Materials de Barcelona)
Water dissociation on oxides is of great interest because its fundamental aspects are still not well understood and it has implications in many processes, from ferroelectric polarization screening phenomena to surface catalysis and surface chemistry on oxides. [...]
2019 - 10.1039/c8cp07632d
Physical chemistry chemical physics, Vol. 21, issue 9 (March 2019) , p. 4920-4930  
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7.
18 p, 1.7 MB Tuning the electronic properties of monolayer and bilayer transition metal dichalcogenide compounds under direct out-of-plane compression / Morales García, Ángel (Universitat de Barcelona. Departament de Ciència de Materials i Química Física) ; Del Corro, Elena (Institut Català de Nanociència i Nanotecnologia) ; Kalbáč, Martin (J.Heyrovsky Institute of Physical Chemistry) ; Frank, Otakar (J.Heyrovsky Institute of Physical Chemistry)
The band-gap modulation of atomically thin semiconductor transition metal dichalcogenides (MX; M = Mo or W, X = S or Se) under direct out-of-plane compression is systematically studied by means of the density functional theory (DFT) formalism including spin-orbit coupling (SOC) and dispersion correction (D3). [...]
2017 - 10.1039/c7cp00012j
Physical chemistry chemical physics, Vol. 19, Issue 20 (May 2017) , p. 13333-13340  
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8.
14 p, 4.5 MB Ultrafast action chemistry in slow motion : atomistic description of the excitation and fluorescence processes in an archetypal fluorescent protein / Armengol Torrella, Pau (Universitat Autònoma de Barcelona. Departament de Química) ; Spörkel, Lasse (Max-Planck-Institut für Kohlenforschung) ; Gelabert Peiri, Ricard (Universitat Autònoma de Barcelona. Departament de Química) ; Moreno Ferrer, Miquel (Universitat Autònoma de Barcelona. Departament de Química) ; Thiel, Walter (Max-Planck-Institut für Kohlenforschung) ; Lluch López, Josep Maria (Universitat Autònoma de Barcelona. Institut de Biotecnologia i de Biomedicina "Vicent Villar Palasí")
We report quantum mechanical/molecular mechanical non-adiabatic molecular dynamics simulations on the electronically excited state of green fluorescent protein mutant S65T/H148D. We examine the driving force of the ultrafast (τ < 50 fs) excited-state proton transfer unleashed by absorption in the A band at 415 nm and propose an atomistic description of the two dynamical regimes experimentally observed [Stoner Ma et al. [...]
2018 - 10.1039/c8cp00371h
Physical chemistry chemical physics, Vol. 20, issue 16 (2018) , p. 11067-11080  
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9.
19 p, 5.2 MB Computational insight into the catalytic implication of head/tail-first orientation of arachidonic acid in human 5-lipoxygenase : consequences for the positional specificity of oxygenation / Saura Martínez, Patricia (Universitat Autònoma de Barcelona. Institut de Biotecnologia i de Biomedicina "Vicent Villar Palasí") ; Maréchal, Jean-Didier (Universitat Autònoma de Barcelona. Departament de Química) ; Masgrau, Laura (Universitat Autònoma de Barcelona. Institut de Biotecnologia i de Biomedicina "Vicent Villar Palasí") ; Lluch López, Josep Maria (Universitat Autònoma de Barcelona. Departament de Química) ; González-Lafont, Àngels (Universitat Autònoma de Barcelona. Institut de Biotecnologia i de Biomedicina "Vicent Villar Palasí")
In the present work we have combined homology modeling, protein-ligand dockings, quantum mechanics/molecular mechanics calculations and molecular dynamics simulations to generate human 5-lipoxygenase (5-LOX):arachidonic acid (AA) complexes consistent with the 5-lipoxygenating activity (which implies hydrogen abstraction at the C position). [...]
2016 - 10.1039/c6cp03973a
Physical chemistry chemical physics, Vol. 18, issue 33 (2016) , p. 23017-23035  
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10.
12 p, 4.7 MB Enhancement of the supercapacitive properties of laser deposited graphene-based electrodes through carbon nanotube loading and nitrogen doping / Pérez del Pino, Ángel (Institut de Ciència de Materials de Barcelona) ; Rodríguez López, Marta (Institut de Ciència de Materials de Barcelona) ; Ramadan, Mohamed Ahmed (Helwan University) ; García Lebière, Pablo (Institut de Ciència de Materials de Barcelona) ; Logofatu, Constantin (National Institute for Materials Physics) ; Martínez-Rovira, Immaculada (ALBA Laboratori de Llum de Sincrotró) ; Yousef, Ibraheem (ALBA Laboratori de Llum de Sincrotró) ; Gyorgy, Eniko (Institut de Ciència de Materials de Barcelona)
Several technological routes are being investigated for improving the energy storage capability and power delivery of electrochemical capacitors. In this work, ternary hybrid electrodes composed of conducting graphene/reduced graphene oxide (rGO), which store charge mainly through electric double-layer mechanisms, covered by NiO nanostructures, for adding pseudocapacitance, were fabricated through a matrix assisted pulsed laser evaporation technique. [...]
2019 - 10.1039/c9cp04237g
Physical chemistry chemical physics, Vol. 21, Issue 45 (December 2019) , p. 25175-25186  
Registre complet - Creative Commons

Dipòsit Digital de Documents de la UAB : 12 registres trobats   1 - 10següent  anar al registre:
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