Listar INAM_Articles por título
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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 ... -
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 ... -
Quantification of bio-anode capacitance in bioelectrochemical systems using Electrochemical Impedance Spectroscopy
Elsevier (2018-10)Understanding the electrochemical properties of bio-anodes is essential to improve performance of bioelectrochemical systems. Electrochemical Impedance Spectroscopy (EIS) is often used to study these properties in detail. ... -
Quantification of Ionic Diffusion in Lead Halide Perovskite Single Crystals
American Chemical Society (2018)Lead halide perovskites are mixed electronic–ionic semiconductors that have recently revolutionized the photovoltaics field. The physical characterization of the ionic conductivity has been rather elusive because of the ... -
Quantifying the Absorption Onset in the Quantum Efficiency of Emerging Photovoltaic Devices
Wiley (2021-04-28)The external quantum efficiency (EQE), also known as incident-photon-to-collected-electron spectra are typically used to access the energy dependent photocurrent losses for photovoltaic devices. The integral over the EQE ... -
Quantum dot-sensitized solar cells
Royal Society of Chemistry (2018)Quantum dot-sensitized solar cells (QDSCs) have emerged as a promising candidate for next-generation solar cells due to the distinct optoelectronic features of quantum dot (QD) light-harvesting materials, such as high ... -
Radiative Recombination Processes in Halide Perovskites Observed by Light Emission Voltage Modulated Spectroscopy
Wiley (2023)The kinetics of light emission in halide perovskite light-emitting diodes (LEDs) and solar cells is composed of a radiative recombination of voltage-injected carriers mediated by additional steps such as carrier trapping, ... -
Rational Design of Carbon Nitride Photoelectrodes with High Activity Toward Organic Oxidations
Wiley (2022-12-12)Carbon nitride (CNx) is a light-absorber with excellent performance in photocatalytic suspension systems, but the activity of CNx photoelectrodes has remained low. Here, cyanamide-functionalized CNx (NCNCNx) was co-deposited ... -
Real-Time Observation of Iodide Ion Migration in Methylammonium Lead Halide Perovskites
Wiley (2017)Organic-inorganic metal-halide perovskites (e.g. CH3NH3PbI3-xClx) emerged as a promising opto-electronic material. However, the Shockley–Queisser Limit for the power conversion efficiency (PCE) of perovskite-based photovoltaic ... -
Recent advances to understand morphology stability of organic photovoltaics
SpringerOpen (2017)Organic photovoltaic devices are on the verge of commercialization with power conversion efficiencies exceeding 10 % in laboratory cells and above 8.5 % in modules. However, one of the main limitations hindering their ... -
Recent Developments in Process Digitalisation for Advanced Nanomaterial Syntheses
Wiley (2022-12-01)Digitalisation and industry 4.0 are set to profoundly change the way chemical and materials discovery and development work. The integration of multiple enabling technologies such as flow synthesis, automation, analytics, ... -
Recent Developments in the Modelling of Heterogeneous Catalysts for CO2 Conversion to Chemicals
Wiley-VCH Verlag (2020-04-06)Density functional theory (DFT) of the CO2 behavior on the catalyst surface provides valuable insights about the C=O bond activation, information about adsorption and dissociation of CO2, understanding the elementary steps ... -
Recent insights for achieving mixed halide perovskites without halide segregation
Elsevier (2018-10)The incorporation of halide perovskites in optoelectronics has provided a fast advance in the fabrication of new sensitizers with a balanced light-harvesting, free carrier transportation, and a progressive overcoming of ... -
Recombination reduction on lead halide perovskite solar cells based on low temperature synthesized hierarchical TiO2 nanorods
Royal Society of Chemistry (2016)Intensive research on the electron transport material (ETM) has been pursued to improve the efficiency of perovskite solar cells (PSCs) and decrease their cost. More importantly, the role of the ETM layer is not yet fully ... -
Recycled Photons Traveling Several Millimeters in Waveguides Based on CsPbBr3 Perovskite Nanocrystals
Wiley-VCH GmbH (2021-07-09)Reabsorption and reemission of photons, or photon recycling (PR) effect, represents an outstanding mechanism to enhance the carrier and photon densities in semiconductor thin films. This work demonstrates the propagation ... -
Redox-Switchable Complexes Based on Nanographene-NHCs
Wiley (2022-05-30)A series of rhodium and iridium complexes with a N-heterocyclic carbene (NHC) ligand decorated with a perylene-diimide-pyrene moiety are described. Electrochemical studies reveal that the complexes can undergo two successive ... -
Redox-Switchable Cycloisomerization of Alkynoic Acids with Napthalenediimide-Derived N-Heterocyclic Carbene Complexes
Wiley (2021-09-01)Two naphthalene-diimide (NDI) bis-imidazolium salts have been used as N-heterocyclic carbene (NHC) precursors for the preparation of NDI-functionalized complexes of rhodium and iridium of general formula [MCl(NDI-NHC)(COD)] ... -
Redox‐Active Hybrid Polyoxometalate‐Stabilised Gold Nanoparticles
Wiley (2020-08-17)We report the design and preparation of multifunctional hybrid nanomaterials through the stabilization of gold nanoparticles with thiol‐functionalised hybrid organic–inorganic polyoxometalates (POMs). The covalent attachment ... -
Reduced Graphene Oxides as Carbocatalysts in Acceptorless Dehydrogenation of N-Heterocycles
American Chemical Society (2021-11-22)The catalytic properties of graphene-derived materials are evaluated in acceptorless dehydrogenation of N-heterocycles. Among them, reduced graphene oxides (rGOs) are active (quantitative yields in 23 h) under mild conditions ... -
Relative Impacts of Methylammonium Lead Triiodide Perovskite Solar Cells Based on Life Cycle Assessment
Elsevier (2017-11-22)The environmental performance of four different device assembly procedures based on hybrid halide perovskite solar cell (PSC) were assessed from cradle to grave using life cycle assessment (LCA) methodology. In addition, ...