Listar Química Física por título
Mostrando ítems 141-160 de 358
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Tesis Doctoral
Estudio teórico de los fenómenos de desolvatación y relajación del disolvente en las reacciones electrofilo-nucleofilo
(1984-04-25)Es un objetivo de la presente tesis resolver teoricamente la controversia de ritchie y pross referente a la desolvatacion ...
- Tesis Doctoral
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Tesis Doctoral
Estudio teórico de sistemas en disolución modelos continuo, semicontinuo y métodos estadísticos
(1991)Un primer objetivo de esta Tesis ha sido el desarrollo de un método general de optimización de la geometría del soluto, o ...
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Tesis Doctoral
Estudio teórico y espectroscópico de nitroenaminas
(1988)En la primera parte (Parte I) se presentan los resultados del estudio espectroscópico (i.r., Raman, 1H y 13C r.m.n) de una ...
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Tesis Doctoral
Estudio teórico y experimental de la estructura electrónica de algunos carbonilos de metales de transición y análisis del enlace que establecen con metales representativos del grupo 14
(1991-02-18)La fotoquímica de los carbonilos de metales de transición y derivados es un campo en el que se ha venido desarrollando ...
- Tesis Doctoral
- Tesis Doctoral
- Tesis Doctoral
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Artículo
Evaluation of magnetic terms in Cu4O4 cubane-like systems from selected configuration interaction calculations: A case study of polynuclear transition-metal systems
(AIP Publishing, 2011-11)We present the evaluation of magnetic terms in a Cu4O4 cubane-like system from truncated CI calculations, as a case study ...
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Artículo
EXAFS Debye-Waller factors issued from Car-Parrinello molecular dynamics: Application to the fit of oxaliplatin and derivatives
(American Institute of Physics (AIP), 2013)One of the main pitfalls in EXAFS fitting is correlation among parameters, which can lead to unreli- able fits. The use ...
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Artículo
Exploring the potential as molecular quantum-dot cellular automata of a mixed-valence Ru2 complex deposited on Au(111) surface
(Royal Society of Chemistry, 2023-03-21)A key requirement for the implementation of molecular quantum dot cellular automata (mQCA) is the ordered attachment of ...
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Artículo
Extending the polarizable continuum model to effective ab initio pair potentials in multicomponent solutions: A test on calcium-water and calcium-ammonia potentials
(American Institute of Physics, 2002)Development of ab initio effective pair potential using the polarizable continuum model was extended to multicomponent ...
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Artículo
Extracting the Americyl Hydration from an Americium Cationic Mixture in Solution: A Combined X-ray Absorption Spectroscopy and Molecular Dynamics Study
(American Chemical Society, 2018)Am(VI) solution chemistry differs from that of lighteractinoids, as U, Pu, and Np, where the actinyl [AnO2]2+is the most ...
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Artículo
First Principles Study of Nickel Complex with 1,3-dithiole-2-thione-4,5-dithiolate Ligands as Model Photosensitizers
(Springer Verlag, 2017)Dye-sensitized solar cells (DSSCs) have become in one important and promising technology in the photovoltaic field. The ...
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Artículo
First-principles calculations of structural and electronic properties of monoclinic hafnia surfaces
(American Physical Society, 2006)We have carried out a systematic theoretical study of the surfaces of monoclinic hafnia (Hf O2) using plane waves and ...
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Artículo
First-principles periodic calculation of four-body spin terms in high-Tc cuprate superconductors
(American Physical Society, 2006)A general mapping between the energy of pertinent magnetic solutions and the diagonal terms of the spin Hamiltonian in a ...
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Artículo
Fluorescent calixarene-schiff as a nanovehicle with biomedical purposes
(Multidisciplinary Digital Publishing Institute (MDPI), 2022-07-14)Gene therapy is a technique that is currently under expansion and development. Recent advances in genetic medicine have ...
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Artículo
Formaldehyde tert-butyl hydrazone as a formyl anion equivalent: asymmetric addition to carbonyl compounds
(Royal Society of Chemistry, 2020)The asymmetric 1,2-addition of formyl anion equivalents to carbonyl compounds is a powerful synthetic tool that ideally ...
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Artículo
Formation of a rotaxane from the end-capping process of a pseudorotaxane. Effects of the solvent
(American Chemical Society, 2008-08)The effects that the solvent exerts on the end-capping process of a pseudorotaxane formed by the[Ru(NH3)5(4,4′-bpy)]2+complex ...