Aurora Munoz-Losa- PhD
- Professor at University of Extremadura
Aurora Munoz-Losa
- PhD
- Professor at University of Extremadura
About
62
Publications
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Introduction
Current institution
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September 2016 - September 2016
October 2014 - May 2015
October 2014 - May 2015
Publications
Publications (62)
This study explores the influence of science and plant interest, alongside emotional responses, on the learning experiences of prospective primary education teachers during a botanical inquiry trail. Conducted at the University of Extremadura (Spain), the research involved 137 participants and valued their science and plant interest, knowledge acqu...
In this study, the impact is assessed of a sustainability course on pre-service primary school teachers’ knowledge, behavior, and willingness towards sustainability. It aims to determine how this type of education empowers future educators as agents of change towards more sustainable practices in school settings. In this study, a quasi-experimental...
This study investigates the impact of interactive science workshops participation on primary school children's emotions and attitudes towards science. The sample consisted of 186 students aged 9 to 13 from five different schools. The interactive science workshops consisted of a series of practical, active, and hands-on workshops where primary schoo...
This study explored and compared attitudes toward animals between primary school students and primary school prospective teachers, focusing on educational and cognitive influences. A cross-sectional survey of 100 primary school students and 102 primary school prospective teachers assessed animal behavior, animal attitudes, species conservation pref...
Introduction
This study explores the impact of an interactive physics class on the emotions and self-efficacy of elementary education students, specifically in their future roles as educators using STEM-based pedagogical methods. The research aims to understand how such an approach affects students’ emotional responses and confidence in teaching ST...
En este artículo se ofrece una actividad dinámica basada en el juego y en el contacto con la naturaleza como recurso didáctico para la enseñanza de la ecología, implementada durante la formación inicial de maestros. Se han recogido datos sobre el dominio afectivo y cognitivo y se ha comprobado que, tras la intervención, los docentes en formación re...
This study explores the importance of botany education and how local vegetation becomes a valuable tool for learning. It introduces a hands-on learning approach through a botanical inquiry trail, which engages prospective teachers in various activities, including plant identification, information retrieval, and understanding the practical applicati...
The new trend in the Spanish educational system towards the teaching-learning of STEM skills makes it necessary to reinforce both didactic and contents of the different STEM areas. A STEM experience with simple machines was designed for 115 pre-service elementary teachers, being all students of the 4th grade in primary education in the context of a...
El conocimiento didáctico del contenido (CDC) se ha convertido en una forma de entender la compleja relación entre los diferentes componentes y conocimiento necesarios para enseñar. Para la caracterización de este tipo de conocimiento se han diseñado múltiples instrumentos, la mayoría utilizados en investigaciones de carácter descriptivo y basados...
Las máquinas simples son un contenido de tecnología que forma parte de los currículos educativos de Educación Primaria. Sin embargo, no suele impartirse por falta de tiempo, de recursos didácticos y/o por carencias formativas de los docentes. Ante esta circunstancia es necesario mejorar la formación del profesorado para la enseñanza de este conteni...
Hemos llevado a cabo una intervención con futuros maestros de Educación Primaria con la intención de trabajar el concepto de sostenibilidad. La secuencia desarrollada incluye la elaboración de un proyecto y una unidad didáctica por investigación escolar. A través de un portafolio los alumnos expresaron sus reflexiones sobre su idea de sostenibilida...
A comparison between the free-energy surfaces of the all-trans Retinal Protonated Schiff Base (RPSB) and its 10-methylated derivative in gas phase and methanol solution is performed at CASSCF//CASSCF and CASPT2//CASSCF levels. Solvent effects were included using the average solvent electrostatic potential from molecular dynamics method. This is a Q...
The absorption spectra of several systems containing an adenine (A) cation are computed in water by TD-DFT calculations, using three different functionals and including solvent effects by a mixed discrete–continuum approach. Our calculations well reproduce the experimental absorption spectrum of deoxyadenosine nucleoside cation (dA⁺), which provide...
We present a quantum-chemical investigation of the excited states of the complex [Re(CO)3(Im)(Phen)]+ (Im=imidazole; Phen=1,10-phenanthroline) in solution including spin-orbit couplings and vibrational sampling. To this aim, we implemented electrostatic embedding quantum mechanics/molecular mechanics (QM/MM) in the Amsterdam Density Functional prog...
Substituent and solvent effects on the excited state dynamics of the Photoactive Yellow Protein chromophore are studied using the average solvent electrostatic potential from molecular dynamics (ASEP/MD) method. Four molecular models were considered: the ester and thioester derivatives of the p-coumaric acid anion and their methyla ted derivatives....
In an attempt to shed light on the environmental effects on the deactivation channels of the PYP chromophore, radiative and non-radiative deactivation mechanisms of the anionic p-coumaric acid methyl ester (pCE−) in the gas phase and water solution are compared at the CASPT2//CASSCF/cc-pVDZ level and, when necessary, at the CASPT2//CASPT2/cc-pVDZ l...
Adenyl radicals generated in DNA single and double strands, (dA)20 and (dA)20•(dT)20, by one- and two-photon ionization by 266 nm laser pulses decay at 600 nm with half-times of 1.0 ± 0.1 and 4 ± 1 ms, respectively. While ionization initially forms the cation radical, the radicals detected for (dA)20 are quantitatively identified as N6-deprotonated...
The reaction intermediate in the path leading to UV-induced formation of adenine dimers A=A and AA* is identified for the first time quantum mechanically, using PCM/TD-DFT calculations on (dA)2. In parallel, its fingerprint is detected in the absorption spectra recorded on the millisecond time-scale for the single strand (dA)20.
It is well known that solvents can modify the frequency and intensity of the solute spectral bands, the thermodynamics and kinetics of chemical reactions, the strength of molecular interactions or the fate of solute excited states. The theoretical study of solvent effects
is quite complicated since the presence of the solvent introduces additional...
A State-Specific PCM-DFT method taking into account dynamical solvent effects in the calculation of ionization energies (IEs) is reported. Mono-methylated nucleobases, representative of DNA blocks, are used as a test case. The accuracy of several functionals is tested, the M05-2X functional providing the most consistent performance. The inclusion o...
A State-Specific PCM–DFT method to include dynamic solvent effectsin the calculation of ionization energies: Application to DNA bases
Solvent effects on the UV/Vis absorption spectra and molecular properties of four models of the photoactive yellow protein (PYP) chromophore have been studied with ASEP/MD, a sequential quantum mechanics/molecular mechanics method. The anionic trans-p-coumaric acid (pCA-), thioacid (pCTA-), methyl ester (pCMe-) and methyl thioester (pCTMe-) derivat...
The ground and low-lying excited free energy surfaces of 4-amino-4'-cyano azobenzene, a molecule that has been proposed as building block for chiroptical switches, are studied in gas phase and a variety of solvents (benzene, chloroform, acetone, and water). Solvent effects on the absorption and emission spectra and on the cis-trans thermal and phot...
Solvent effects on the absorption and emission spectra of the p-coumaric methyl ester, a model for the chromophore of the photoactive yellow protein, are analyzed using a QM/MM method known as Average Solvent Electrostatic Potential from Molecular Dynamics (ASEP/MD), which combines state of the art calculations in the description of the solute with...
ab initio molecular dynamics simulations of the acetone–CO2 complex (MP2/6-31G(d) level) were performed to investigate the effect of dynamics at finite temperature on the weak electron donor–acceptor intermolecular interactions. In addition, we carried out a study of the free energy of formation of the complex by means of umbrella sampling techniqu...
The conformational equilibrium of 1,4-dioxane in the gas phase, in the pure liquid, and in aqueous solution has been studied by means of the Average Solvent Electrostatic Potential from Molecular Dynamics (ASEP/MD) method and the Integral Equation Formalism for the Polarizable Continuum Model (IEF-PCM). The dioxane molecule was described at the DFT...
The effects of the solvent and protonation state on the electronic absorption spectrum of the para-coumaric acid (pCA), a model of the photoactive yellow protein (PYP), have been studied using the ASEP/MD (averaged solvent electrostatic potential from molecular dynamics) method. Even though, in the protein, the chromophore is assumed to be in its p...
The ASEP/MD (averaged solvent electrostatic potential from molecular dynamics) method was employed in studying the environment effects (solvent and counterion) on the absorption spectrum of a model of the 11-cis-retinal protonated Schiff base. Experimental studies of the absorption spectra of the rhodopsin chromophore show anomalously large solvent...
Structure-based calculations are combined with quantitative modeling of spectra and energy transfer dynamics to detemine the energy transfer scheme of the PE545 principal light-harvesting antenna of the cryptomonad Rhodomonas CS24. We use a recently developed quantum-mechanics/molecular mechanics (QM/MM) method that allows us to account for pigment...
We present a new method for simulating fluorescence observables, particularly those related to bulk and single-molecule fluorescence-detected resonance energy transfer (FRET) experiments. In this method, a molecular dynamics (MD) simulation is used to sample configuration space and quantum mechanics (QM) calculations are used to estimate the electr...
The radiative and nonradiative decay of a model with five double bonds of the 11-cis-retinal protonated Schiff base was studied both in vacuum and in methanol solution using an extended version of the averaged solvent electrostatic potential from molecular dynamics data (ASEP/MD) method that allows the location of crossing points between free energ...
The fluorazene molecule presents dual fluorescence in polar solvents. Its absorption and emission properties in gas phase and in acetonitrile solution have been studied theoretically using the complete active space second-order perturbation//complete active space self-consistent field quantum methodology and average solvent electrostatic potential...
Theoretical calculations of absorption and fluorescence properties of 1-phenylpyrrole have been performed, at the CASPT2//CASSCF level, in the gas phase and in acetonitrile solution, using in the latter case the ASEP/MD method. In addition to a locally excited state, it was also possible to identify a candidate intramolecular charge transfer state...
We provide a critical examination of two different methods for generating a donor-acceptor electronic coupling trajectory from a molecular dynamics (MD) trajectory and three methods for sampling that coupling trajectory, allowing the modeling of experimental observables directly from the MD simulation. In the first coupling method we perform a sing...
The possible influence of the solvent Stark effect (SSE) on the solvatochromic shift in electron transitions has been analyzed
by using the ASEP/MD (averaged solvent electrostatic potential from molecular dynamics) method. With this purpose, four molecules,
two polar (acrolein and formaldehyde) and two non-polar (p-difluorobenzene and trans-difluor...
In photosynthesis, special antenna proteins that contain multiple light-absorbing molecules (chromophores) are able to capture sunlight and transfer the excitation energy to reaction centers with almost 100% quantum efficiencies. The critical role of the protein scaffold in holding the appropriate arrangement of the chromophores is well established...
Solvatochromism is commonly used in many fields of chemical and biological research to study bulk and local polarity in macrosystems (membranes, etc.), or even the conformation and binding of proteins. Despite its wide use, solvatochromism still remains a largely unknown phenomenon due to the extremely complex coupling of many different interaction...
With this study we show that the maturity reached by quantum-mechanical (QM) modeling has allowed a new analytical approach to the design of molecular probes. In this approach, the strategy is to integrate suited computational tools with multi-spectroscopic measurements to identify specific signals for the characterization of the molecular probe wi...
A study of the competition between intra- and intermolecular hydrogen bonds and its influence on the stability of the Cys-Asn-Ser tripeptide in aqueous solution was performed by using the averaged solvent electrostatic potential from molecular dynamics method (ASEP/MD). The model combines a DFT-B3LYP/6-311+G(d) quantum treatment in the description...
We present a QM/QM approach for the calculation of solvent screening effects on excitation-energy transfer (EET) couplings. The method employs a subsystem time-dependent density-functional theory formalism [J. Chem. Phys. 2007, 126, 134116] and explicitly includes solvent excited states to account for the environmental response. It is investigated...
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We present a time-dependent density functional theory (TDDFT) investigation of the solvent effect on the light absorption of metal nanoparticles and on their efficiency as excitation energy transfer (EET) acceptors from organic dyes. The calculations consider both the dye and the metal particle at quantum-mechanical (QM) level, thus including quant...
We present a time-dependent density functional theory investigation of the excitation energy transfer (EET) between a typical chromophore (perylene diimide) and a small metal cluster (Au20). Two different physical descriptions are tested for the metal: the real (nonplasmonic) cluster and a hypothetical nanoparticle characterized by a bulk gold diel...
We present a combined quantum mechanics and molecular mechanics (QM/MM) method to study electronic energy transfer (EET) in condensed phases. The method introduces a quantum mechanically based linear response (LR) scheme to describe both chromophore electronic excitations and electronic couplings, while the environment is described through a classi...
With recent growth in the use of fluorescence-detected resonance energy transfer (FRET), it is being applied to complex systems in modern and diverse ways where it is not always clear that the common approximations required for analysis are applicable. For instance, the ideal dipole approximation (IDA), which is implicit in the Förster equation, is...
A theoretical study of the absorption and fluorescence UV/vis spectra of N,N-dimethylaniline in different solvents has been performed, using a method combining quantum mechanics, molecular mechanics, and the mean field approximation. The transitions between the three lowest-lying states have been calculated in vacuum as well as in cyclohexane, tetr...
An extended version of the ASEP/MD method that permits the unified treatment of solvent effects on both radiative and non-radiative
excited state decays is presented. The method combines a high-level quantum-mechanic description of the ground and excited
states of the solute molecule with molecular dynamics simulations of the solvent. De-excitation...
An accurate study on several models of the 11-cis-retinal protonated Schiff base (PSB) has been performed both in vacuo and in methanol solution. Condensed phase calculations have been carried out making use of the ASEP/MD method, which permits the employment of the same high-level ab initio calculations usually applied in gas phase studies as well...
We present a comparative study on the influence of the quantum mechanical (QM) method (including basis set) on the evaluation of transition energies, transition densities and dipoles, and excitation energy transfer (EET) electronic couplings for a series of chromophores (and the corresponding pairs) typically found in organic electro-optical device...
An extended version of the averaged solvent electrostatic potential from molecular dynamics data (ASEP/MD) method oriented to the study of the solvent effects on internal conversion and intersystem crossing processes is presented. The method allows for the location of crossing points between free energy surfaces both in equilibrium and in frozen so...
The 1(n --> pi*) excited-state of acrolein in liquid water was studied theoretically by using the averaged solvent electrostatic potential from molecular dynamics method (ASEP/MD). The model combines a multireference perturbational CASPT2//CASSCF treatment in the description of the solute molecule with NVT molecular dynamics simulations in the desc...
An extended version of the ASEP/MD method oriented to the study of the solvent effects on the structural and energetic properties of minimal energy crossing points between different potential energy surfaces is presented. The method, based on an extension of Bearpark’s proposal to the case of solvated molecules, permits to locate conical intersecti...
ASEP/MD, a QM/MM method that makes use of the mean field approximation, was applied to liquid chloroform. The method has previously been successfully applied to other polar and hydrogen-bonded liquids; this study of chloroform can be considered as a verification of the performance of the method for nonpolar liquids, whose molecules have a small dip...
The low-lying excited states of a solution in alcohol of a five-double-bond model of the rhodopsin protein chromophore, the protonated 11-cis-retinal Schiff base (PSB11), are studied theoretically. We combine a multireference perturbational treatment in the description of the solute molecule with molecular dynamics calculations in the description o...
Se amplio el método ASEP/MD (Averaged Solvent Electrostatic Potential from Molecular Dinamics) para permitir el estudio de propiedades histoquímicas de sistemas en fase condensada. Se desarrollaron métodos para el cálculo de diferencias de energía libre asociadas a transiciones electrónicas y de puntos de cruce entre superficies de energía potencia...
The (1)(n-->pi(*)) electron transition of acrolein in liquid water was studied theoretically by using the averaged solvent electrostatic potential/molecular dynamics method. The model combines a multireference perturbational treatment in the description of the solute molecule with molecular dynamics calculations in the description of the solvent. W...
We study the influence that the choice of the electron correlation calculation method has on the thermodynamic, electrical, and structural properties of liquid hydrogen fluoride (HF) as obtained by Quantum Mechanics/Molecular Mechanics methods (QM/MM). We consider also the influence of the basis set and Lennard–Jones parameters. In our study we app...
We applied a Quantum Mechanics/Molecular Mechanics method (QM/MM) that makes use of the mean field approximation to study the polarization of hydrogen fluoride (HF) in its liquid phase. The method is based on the calculation of the Averaged Solvent Electrostatic Potential from Molecular Dynamics data (ASEP/MD). Our model considers the HF molecule t...
