Listar UJI: Investigación por título
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Pyrene-Based Bisazolium Salts: From Luminescence Properties to Janus-Type Bis-N-Heterocyclic Carbenes
WILEY-VCH Verlag GmbH & Co. KGaA (2014-07)A series of pyrene-based bisazolium salts have been obtained starting from 4,5,9,10-tetrabromo-2,7-di-tert-butylpyrene. The synthetic procedure to the pyrene-bisazoliums (PBIs) reveals an unexpected behavior, as a consequence ... -
Pyrene-Based Mono- and Di-N-Heterocyclic Carbene Ligand Complexes of Ruthenium for the Preparation of Mixed Arylated/Alkylated Arylpyridines
ACS Publications (2014-07-15)By using two pyrene-based mono- and di-N-heterocyclic carbene ligands, two ruthenium complexes (one monometallic and the other dimetallic) have been obtained and fully characterized. The molecular structure of the dimetallic ... -
Pyrene-Connected Tetraimidazolylidene Complexes of Iridium and Rhodium. Structural Features and Catalytic Applications
American Chemical Society (2018)A pyrene-connected tetra-imidazolium salt has been prepared starting from commercially available 1,3,6,8-tetrabromopyrene, and used as tetra-NHC precursor in the preparation of tetranuclear Rh(I) and Ir(I) complexes. The ... -
Pyrylium salts for bioimaging, sensing and solid-state emission
Universitat Jaume I (2021-09-24)The thesis entitled "Pyrylium salts for bioimaging, sensing and solid-state emission" is structured in 7 chapters that cover different aspects related to several applications of pyrylium salts. Two chapters correspond to ... -
QD Tailing Data
(2016) -
QGIS aplicado a la catalogación arquitectónica. Conceptos introductorios
Publicacions de la Universitat Jaume I (2021) -
QM/MM Calculations Suggest a Novel Intermediate Following the Proton Abstraction Catalyzed by Thymidylate Synthase
American Chemical Society (2013-03-07)The cleavage of covalent C–H bonds is one of the most energetically demanding, yet biologically essential, chemical transformations. Two C–H bond cleavages are involved in the reaction catalyzed by thymidylate synthase ... -
QM/MM kinetic isotope effects for chloromethane hydrolysis in water
John Wiley & Sons (2013)Computational simulations for chloromethane hydrolysis have been performed using hybrid quantum-mechanical/molecular-mechanical methods with explicit solvation by large numbers of water molecules. In the first part of the ... -
QM/MM modeling of the hydroxylation of the androstenedione substrate catalyzed by cytochrome P450 aromatase (CYP19A1)
Wiley (2015-09)CYP19A1 aromatase is a member of the Cytochrome P450 family of hemeproteins, and is the enzyme responsible for the final step of the androgens conversion into the corresponding estrogens, via a three-step oxidative process. ... -
QM/MM simulations for methyl transfer in solution and catalysed by COMT: ensemble-averaging of kinetic isotope effects
Royal Society of Chemistry (2008)Sampling of structures from QM/MM molecular dynamics reveals distinct families of reactant-state conformers and yields kinetic isotope effects for reactions in enzyme active sites and in solution, averaged over thermal ... -
QM/MM Study of L-Lactate Oxidation by Flavocytochrome b2
Royal Society of Chemistry (2016-05-18)In this work, we have performed molecular dynamics simulations using a hybrid Quantum Mechanics/Molecular Mechanics (QM/MM) scheme to study the mechanism of L-lactate oxidation by flavocytochrome b2 (Fcb2). Our results ... -
QM/MM Study of the Enzymatic Biodegradation Mechanism of Polyethylene Terephthalate
American Chemical Society (2021-06-04)The environmental problems derived from the generalized plastic consumption and disposal could find a friendly solution in enzymatic biodegradation. Recently, two hydrolases from Ideonella sakaiensis 201-F6 and the ... -
QM/MM study of thymidylate synthase: enzymatic motions and the temperature dependence of the rate limiting step
American Chemical Society (2009)Thymidylate synthase (TS) is an enzyme that catalyzes a complex cascade of reactions. A theoretical study of the reduction of an exocyclic methylene intermediate by hydride transfer from the 6S position of 5,6,7,8-tetrahydrofolate ... -
QM/MM Theoretical Studies of a de Novo Retro-Aldolase Design
American Chemical Society (2019)The design of innovative enzymes is a standing goal to obtain original specific catalysts to work under mild conditions of temperature and pressure. Attempts to get artificial enzymes become particularly difficult when the ... -
QMCube (QM3): An all‐purpose suite for multiscale QM/MM calculations
Wiley (2020-12-18)QMCube (QM3) is a suite written in the Python programming language, initially focused on multiscale QM/MM simulations of biological systems, but open enough to address other kinds of problems. It allows the user to combine ... -
QOptCraft: A Python package for the design and study of linear optical quantum systems
Elsevier (2022-08-29)The manipulation of the quantum states of light in linear optical systems has multiple applications in quantum optics and quantum computation. The package QOptCraft gives a collection of methods to solve some of the most ... -
Quadratic phase coding for SNR improvement in time-expanded phase-sensitive OTDR
Optical Society of America (2021-09-01)Time-expanded phase-sensitive optical time-domain reflectometry (TE − 8OTDR) is a dual-comb-based distributed optical fiber sensing technique capable of providing centimeter scale resolution while maintaining a remarkably low ... -
Quadrupole-time-of-flight mass spectrometry screening for synthetic cannabinoids in herbal blends
John Wiley & Sons (2013-05)‘Legal highs’ are novel substances which are intended to elicit a psychoactive response. They are sold from ‘head shops’, the internet and from street suppliers and may be possessed without legal restriction. Several months ... -
Qualitative analysis of Bayes–Nash equilibrium in weak asymmetric auctions
Elsevier (2011-03)We propose a simple qualitative methodology for improving the understanding of the nature of equilibrium strategies in asymmetric first-price sealed-bid auctions when departures from symmetry are weak. We exemplify this ... -
Qualitative distances and qualitative description of images for indoor scene description and recognition in robotics
IOS Press (2012-09)This thesis is focused on reducing the gap between the acquisition of low level information by robot sensors and the need of obtaining high level information for enhancing human-machine communication and for applying ...