Listar Química Física por título
Mostrando ítems 284-303 de 358
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Artículo
Reorganization energies for charge transfer reactions in binary mixtures of dipolar hard sphere solvents: A Monte Carlo study
(AIP Publishing, 1998-12)We study the behavior of the reorganization energy for simple charge transfer reactions in mixtures of dipolar hard sphere ...
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Revisiting the cobalt(II) hydration from molecular dynamics and X-ray absorption spectroscopy
(Taylor & Francis, 2019)Solution chemistry of Co(II) is receiving a renewal attention due to the high interest for knowing the speciation in ...
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Role of vacancies in the structural stability of α-TiO: a first-principles study based on density-functional calculations
(American Physical Society, 2005)Many transition-metal monoxides formally having an fcc rock-salt structure exhibit a relatively high degree of vacancies, ...
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Shape and size of simple cations in aqueous solutions: A theoretical reexamination of the hydrated ion via computer simulations
(American Institute of Physics Publising LLC, 1999)The simplest representation of monoatomic cations in aqueous solutions by means of a sphere with a radius chosen on the ...
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Shedding light on the metal-phthalocyanine EXAFS spectra through classical and ab initio molecular dynamics
(American Institute of Physics, 2023)Extended X-Ray Absorption Fine Structure (EXAFS) theoretical spectra for some 3d transition metal-phthalocyanines–FePc, ...
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Tesis Doctoral
Simulación de la actividad del colorante en el proceso de captación de energía en celdas solares sensibilizadas
(2010-07-19)En este trabajo se han estudiado mediante métodos cuánticos que se describen en el capítulo 1 diferentes aspectos relacionados ...
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Tesis Doctoral
Simulación mediante dinámica molecular de óxidos metálicos en materiales refractarios
(1998)El objetivo de esta memoria se centra en la obtención de una metodología que permita simular las propiedades estructurales ...
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Tesis Doctoral
Simulación mediante el método de Monte Carlo de los efectos de disolventes binarios sobre reacciones de transferencia electrónica
(2000-12-01)Los resultados experimentales correspondientes a procesos de transferencia electrónica en disolventes mixtos (agua/co-disolvente ...
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Single -and Multi-Walled Carbon Nanotubes as Nanocarriers for the Delivery of 7-Hydroxyflavone
(Multidisciplinary Digital Publishing Institute (MDPI), 2022)The research on flavonoids has exponentially grown since their first therapeutic evidence, in 1937. They are effective in ...
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Tesis Doctoral
Síntesis, caracterización y aplicaciones de nanotransportadores formados por tensioactivos derivados de (Ru(bpy)3)2+.
(2019-01-24)En la presente Tesis Doctoral se han sintetizado cuatro metalosurfactantes derivados del Ru(bpy)3 2+, donde se han variado ...
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Ponencia
Sobre el uso de la historia de vida para narrar las trayectorias universitarias del alumnado con diversidad funcional
(Universidade do Porto. Faculdade de Psicologia e de Ciências da Educação, 2012)La investigación narrativa se ha consolidado como un tipo de metodología que viene a enfatizar la importancia de que las ...
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Sodium Lauryl Sulfate-Conjugated Cationic Gemini-Surfactant-Capped Gold Nanoparticles as Model System for Biomolecule Recognition
(Multidisciplinary Digital Publishing Institute (MDPI), 2023)Surfactant-based nanostructures are promising materials for designing novel colorimetric biosensors based on ...
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Solvation in binary mixtures of dipolar hard sphere solvents: Theory and simulations
(AIP Publishing, 2000-08)The structure of mixtures of dipolar hard sphere fluids with components of equal size but different dipole moments around ...
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Solving the Hydration Structure of the Heaviest Actinide Aqua IonKnown: The Californium(III) Case
(Wiley-Blackwell, 2010)Wish they all could be californium: X-ray absorption spectroscopy (black points) and Monte Carlo simulations (blue line) ...
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Sonogashira cross-coupling and homocoupling on a silver surface: Chlorobenzene and phenylacetylene on Ag(100)
(American Chemical Society, 2015)Scanning tunneling microscopy, temperature-programmed reaction, near-edge X-ray absorption fine structure spectroscopy, ...
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Spectroelectrochemical Characterization of 1,2-Dipalmitoyl-sn-glycero-3-cytidine Diphosphate Nucleolipid Monolayer Supported on Gold (111) Electrode
(ACS, 2019-01-03)The effect of the electrode potential on the orientation and conformation of the 1,2-dipalmitoyl-sn-glycero-3-cytidine ...
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Spin-crossover complexes in nanoscale devices: main ingredients of the molecule–substrate interactions
(Royal Society of Chemistry, 2021)Spin-crossover complexes embedded in nanodevices experience effects that are absent in the bulk that can modulate, quench ...
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Spin-crossover Fe(ii) complexes on a surface: a mixture of low-spin and high-spin molecules at low temperature from quantum-chemistry calculations
(Royal Society of Chemistry, 2022)A common feature of spin-crossover molecules deposited on a substrate is the presence of a residual proportion of high-spin ...