Results 1 to 10 of about 987 (115)
Transferable Semiempirical Models for Judd-Ofelt Parameters and Multiphonon Relaxation in Eu<sup>3+</sup> Complexes: Toward an Experiment-Free Luminescence Design. [PDF]
J Comput ChemABSTRACT The rational design of lanthanide‐based luminescent systems using purely theoretical approaches remains challenging due to the reliance of existing models on experimental data. Herein, we propose a theoretical protocol for the design of new Eu3+ based luminescent systems, starting from a previously synthesized and experimentally characterized ...
Neto CMB +5 more
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Aromaticity-Induced Spin State Switching and High-Spin States in Non-Alternant Polyradicals. [PDF]
J Comput ChemThe peculiar topology of some non‐alternant systems allows such a degree of freedom in favored spin‐alignment between unpaired electrons that the polyradical can be in low‐, intermediate‐, and high‐spin ground state. Thus, the modulation of resonance energy upon distortions of pro‐aromatic units via external stimuli may result in switching the lowest ...
Betkhoshvili S +3 more
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Discovering New Tyrosinase Inhibitors by Using In Silico Modelling, Molecular Docking, and Molecular Dynamics [PDF]
PharmaceuticalsBackground/Objectives: This study was used in silico modelling to search for potential tyrosinase protein inhibitors from a database of different core structures for IC50 prediction. Methods: Four machine learning algorithms and topographical descriptors
Kevin A. OréMaldonado +4 more
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Antioxidants, 2023 Glutathione (GSH) and phenols are well-known antioxidants, and previous research has suggested that their combination can enhance antioxidant activity.
Mirzam Carreon-Gonzalez +1 more
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Molecules, 2022 Angiotensin-converting enzyme (ACE) inhibitors are one of the most active classes for cardiovascular diseases and hypertension treatment. In this regard, developing active and non-toxic ACE inhibitors is still a continuous challenge.
Antônio S. N. Aguiar +6 more
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Ciencia, Tecnología y Salud, 2022 La obtención de información estructural tridimensional de una proteína es de suma importancia en campos tan variados como la bioquímica funcional, las ciencias de materiales o biomédicas.
Omar E. Vélasquez-González +1 more
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Experimental Resonances in Viscoelastic Microfluidics
Frontiers in Physics, 2021 Pulsatile flows of viscoelastic fluids are very important for lab-on-a-chip devices, because most biofluids have viscoelastic character and respond distinctively to different periodic forcing.
Pamela Vazquez-Vergara +5 more
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Historia de la química cuántica
Educación Química, 2018 Se recorren algunos aspectos históricos relevantes de la teoría cuántica (se inicia con algo de Max Planck, el modelo atómico de Niels Bohr y el descubrimiento del espín).
Andoni Garritz
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Historia de la química cuántica
Educación Química, 2015 Se recorren algunos aspectos históricos relevantes de la teoría cuántica (se inicia con algo de MaxPlanck, el modelo atómico de Niels Bohr y el descubrimiento del espín). Se continúa con la aportaciónde la mecánica cuántica de Werner Heisenberg (Mecánica
Andoni Garritz
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A Theoretical Study of the C–X Bond Cleavage Mediated by Cob(II)Aloxime
Molecules, 2022 The C–X bond cleavage in different methyl halides (CH3X; X = Cl, Br, I) mediated by 5,6-dimethylbenzimidazole-bis(dimethylglyoximate)cobalt(II) (CoIICbx) was theoretically investigated in the present work. An SN2-like mechanism was considered to simulate
Luis E. Seijas +5 more
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