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Journal articles on the topic 'Molecular modelization'

Author: Grafiati

Published: 28 September 2022

Last updated: 27 July 2025

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1

Zanoli, Silvia Maria, Crescenzo Pepe, Elena Moscoloni, and Giacomo Astolfi. "Data Analysis and Modelling of Billets Features in Steel Industry." Sensors 22, no. 19 (2022): 7333. http://dx.doi.org/10.3390/s22197333.

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This study proposes a data analysis and modelization method for the rolling mill process of billets in steel plants. By exploiting rolling mill signals and advanced data processing algorithms, a reliable billet tracking system is designed, which tracks each workpiece from the furnace entrance to the rolling mill stands’ exit area. Based on the stored information, two problems are addressed: the data analysis of the temperature sensors (a thermal imaging camera and pyrometers) and the current that is related to the rolling mill stands’ absorption, and subsequently, a mathematical modelization o

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2

Seravalli, Luca, Claudio Ferrari, and Matteo Bosi. "Germanium Nanowires as Sensing Devices: Modelization of Electrical Properties." Nanomaterials 11, no. 2 (2021): 507. http://dx.doi.org/10.3390/nano11020507.

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In this paper, we model the electrical properties of germanium nanowires with a particular focus on physical mechanisms of electrical molecular sensing. We use the Tibercad software to solve the drift-diffusion equations in 3D and we validate the model against experimental data, considering a p-doped nanowire with surface traps. We simulate three different types of interactions: (1) Passivation of surface traps; (2) Additional surface charges; (3) Charge transfer from molecules to nanowires. By analyzing simulated I–V characteristics, we observe that: (i) the largest change in current occurs w

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3

Leherte, Laurence, Jean-Marie Andre, Eric G. Derouane, and Daniel P. Vercauteren. "What does zeolitic water look like?: Modelization by molecular dynamics simulations." International Journal of Quantum Chemistry 42, no. 5 (1992): 1291–326. http://dx.doi.org/10.1002/qua.560420511.

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4

Desclos, L. "Complex target polarimetric modelization and measurement." Microwave and Optical Technology Letters 6, no. 5 (1993): 307–11. http://dx.doi.org/10.1002/mop.4650060512.

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5

Bellelli, Andrea, and Maurizio Brunori. "Control of Oxygen Affinity in Mammalian Hemoglobins: Implications for a System Biology Description of the Respiratory Properties of the Red Blood Cell." Current Protein & Peptide Science 21, no. 6 (2020): 553–72. http://dx.doi.org/10.2174/1389203721666200203151414.

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Hemoglobin and myoglobin have been considered for a long time the paradigmatic model systems for protein function, to the point of being defined the “hydrogen atom[s] of biology”. Given this privileged position and the huge amount of quantitative information available on these proteins, the red blood cell might appear as the model system and“hydrogen atom” of system biology. Indeed, since the red cell&#039;s main function is O2 transport by hemoglobin, the gap between the protein and the cell may appear quite small. Yet, a surprisingly large amount of detailed biochemical information is re

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6

Delpeyroux, D., B. Blaive, R. Gallo, H. Graindorge, and P. Lescop. "Modelization by molecular mechanics (and X-rays) of five-membered heterocyclic nitramines." Propellants, Explosives, Pyrotechnics 19, no. 2 (1994): 70–75. http://dx.doi.org/10.1002/prep.19940190203.

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7

Franchi, J., C. Crola, C. Marteau, et al. "Modelization of skin endothelium reactivity, modulation by neuro-peptides." Experimental Dermatology 13, no. 9 (2008): 587. http://dx.doi.org/10.1111/j.0906-6705.2004.0212cb.x.

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8

Thibault, Simon. "Laser-Diode Modelization In Optical Design Software." Optics and Photonics News 11, no. 12 (2000): 27. http://dx.doi.org/10.1364/opn.11.12.000027.

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9

Thibault, Simon. "Laser-Diode Modelization In Optical Design Software." Optics and Photonics News 11, no. 12 (2000): 27_1. http://dx.doi.org/10.1364/opn.11.12.0027_1.

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10

Gonnet, Ph, A. Sharaiha, C. Terret, and A. Skrivervik. "Wire modelization and optimization of the sinuous antenna." Microwave and Optical Technology Letters 13, no. 3 (1996): 156–60. http://dx.doi.org/10.1002/(sici)1098-2760(19961020)13:3<156::aid-mop12>3.0.co;2-6.

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11

Chauchard, Fabien, Sylvie Roussel, Jean-Michel Roger, et al. "Least-squares support vector machines modelization for time-resolved spectroscopy." Applied Optics 44, no. 33 (2005): 7091. http://dx.doi.org/10.1364/ao.44.007091.

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12

Castagné, M., P. Falgayrettes, L. Nativel, and M. Marchetti. "Phenomenological and electrical modelization of microcoaxial probes for SNMM." Microwave and Optical Technology Letters 51, no. 7 (2009): 1765–69. http://dx.doi.org/10.1002/mop.24448.

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13

Le Guyader, Herve, and Michel Ferre. "Organogenesis at the shoot apex: An attempt at modelization." Acta Biotheoretica 37, no. 1 (1988): 37–86. http://dx.doi.org/10.1007/bf00050807.

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14

Troles, J., L. Brilland, F. Smektala, et al. "Chalcogenide Microstructured Fibers for Infrared Systems, Elaboration Modelization, and Characterization." Fiber and Integrated Optics 28, no. 1 (2009): 11–26. http://dx.doi.org/10.1080/01468030802272500.

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15

Sola, I. J., J. C. Martín, and J. M. Álvarez. "Unidirectional ring erbium doped fibre laser modelization for characterization in transient regime." Journal of Modern Optics 53, no. 4 (2006): 525–38. http://dx.doi.org/10.1080/09500340500423021.

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16

Benamara, Z., N. Mecirdi, B. Akkal, et al. "Electrical Characterization and Electronic Transport Modelization in the InN/InP Structures." Sensor Letters 7, no. 5 (2009): 712–15. http://dx.doi.org/10.1166/sl.2009.1136.

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17

FLEURY, X., S. BOUQUET, C. STEHLÉ, et al. "A laser experiment for studying radiative shocks in astrophysics." Laser and Particle Beams 20, no. 2 (2002): 263–68. http://dx.doi.org/10.1017/s0263034602202165.

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In this article, we present a laboratory astrophysics experiment on radiative shocks and its interpretation using simple modelization. The experiment is performed with a 100-J laser (pulse duration of about 0.5 ns) which irradiates a 1-mm3 xenon gas-filled cell. Descriptions of both the experiment and the associated diagnostics are given. The apparition of a radiation precursor in the unshocked material is evidenced from interferometry diagrams. A model including self-similar solutions and numerical ones is derived and fairly good agreements are obtained between the theoretical and the experim

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18

FERRARIO, MASSIMO, and CONCETTA RONSIVALLE. "RESONANT MODES IN A 1.6 CELLS RF GUN." International Journal of Modern Physics A 22, no. 23 (2007): 4204–13. http://dx.doi.org/10.1142/s0217751x07037767.

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The SPARC photoinjector RF gun consists in the BNL/SLAC/UCLA 1.6 cell structure designed to resonate at 2856 MHz in the π mode. It will be demonstrated by a numerical modelization based on SUPERFISH code combined with the LC-circuit analysis that the two oscillating modes of the system usually indicated as 0-mode and π-mode (the operating mode) are in reality a π/3-mode-like and a π-mode-like. The consequences on the definition of the coupling coefficient and on the use of mode-separation based RF measurements are described.

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19

Casadessus, Olivier, Gaëlle Georges, Laure Siozade Lamoine, Carole Deumié, and Louis Hoffart. "Light scattering from edematous human corneal grafts’ microstructure: experimental study and electromagnetic modelization." Biomedical Optics Express 3, no. 8 (2012): 1793. http://dx.doi.org/10.1364/boe.3.001793.

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20

Verot, S., and P. Battesti. "Étude par CNDO/2 des mouvements de rotation des unités moléculaires constituant le squelette des polymères du type: PEK, PEEK et PEEKK." Canadian Journal of Chemistry 73, no. 4 (1995): 581–92. http://dx.doi.org/10.1139/v95-075.

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Diphenyl ether (DPE) and diphenyl ketone (DPK) are the molecular constituents of polymers such as PEK, poly(ether–ketone); PEEK, poly(ether–ether–ketone), and PEEKK, poly(ether–ether–ketone–ketone). A conformational analysis of DPE and DPK is examined by means of semiempirical calculations using CNDO/2 (Complete Neglect of Differential Overlap). The modelization is first run disregarding electronic interactions and steric effects, then introducing them in the calculations. We found that the absolute minimum energy conformer has torsional angles (θ1,θ2) = (30°,150°) for the DPE (with and withou

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21

Cossu, Giulio, Alessandro Sturniolo, and Ernesto Ciaramella. "Modelization and Characterization of a CMOS Camera as an Optical Real-Time Oscilloscope." IEEE Photonics Journal 12, no. 6 (2020): 1–13. http://dx.doi.org/10.1109/jphot.2020.3032951.

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22

Ouakki, Moussa, Khaoula Alaoui, Radouane Lachhab, et al. "Experimental Design Modelization and Optimization of Pickling Process Parameters for Corrosion Inhibition in Steel Construction." Processes 13, no. 3 (2025): 796. https://doi.org/10.3390/pr13030796.

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The present study attempted to investigate the best conditions to use 2-(4-chlorophenyle)-1,4,5-triphenyle-H-imidazole as a corrosion inhibitor of mild steel in a 7% HCl and 20% H2SO4 pickling bath mixture, using chemical, electrochemical, and surface response methodologies in a spherical field. For this, a Doehlert matrix and two principal factors of the Pickling Process were examined. An experimental evaluation was carried out using weight loss, electrochemical impedance spectroscopy, and polarization curve measurements. Impedance diagrams and Bode plots for uninhibited and inhibited systems

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23

Torres, N�stor V. "Modelization and experimental studies on the control of the glycolytic-glycogenolytic pathway in rat liver." Molecular and Cellular Biochemistry 132, no. 2 (1994): 117–26. http://dx.doi.org/10.1007/bf00926920.

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24

Huy, K. P., A. Morand, and P. Benech. "Modelization of the whispering gallery mode in microgear resonators using the Floquet-Bloch formalism." IEEE Journal of Quantum Electronics 41, no. 3 (2005): 357–65. http://dx.doi.org/10.1109/jqe.2004.841498.

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25

Arino, Ovide, Khalid Boushaba, and Ahmed Boussouar. "Modelization of the role of currents and turbulence on the growth and dispersion of marine phytoplankton." Comptes Rendus de l'Académie des Sciences - Series III - Sciences de la Vie 323, no. 1 (2000): 113–18. http://dx.doi.org/10.1016/s0764-4469(00)00101-3.

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26

Estévez, A. "Slab model for Rayleigh–Taylor instability." Laser and Particle Beams 14, no. 3 (1996): 449–71. http://dx.doi.org/10.1017/s0263034600010144.

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A modelization of the Rayleigh–Taylor instability, in the context of inertial confinement fusion, is made by means of a planar slab model whose main features are a sharp ablation front separating the slab and the expanding corona, absorption of constant intensity laser light at a critical surface, profiles for background flow variables consistent with hydrodynamic equations, and heat conduction present in the expanding corona. A sharp ablation front assumption (density at the critical surface is much less than the slab density, ρc/ρs ≪ 1) supposes that the ablated mass is small, so the model i

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27

Viso, Juan Francisco, Patricia Belelli, Matías Machado, et al. "Multiscale modelization in a small virus: Mechanism of proton channeling and its role in triggering capsid disassembly." PLOS Computational Biology 14, no. 4 (2018): e1006082. http://dx.doi.org/10.1371/journal.pcbi.1006082.

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28

Mohamad, Habib, Sylvain Blaize, Alain Morand, and Pierre Benech. "Aperiodic differential method associated with FFF: an efficient electromagnetic computational tool for integrated optical waveguides modelization." Journal of the Optical Society of America A 37, no. 6 (2020): 1014. http://dx.doi.org/10.1364/josaa.387823.

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29

Giordani, Gustavo, Domenico Scaramozzino, Ignacio Iturrioz, Giuseppe Lacidogna, and Alberto Carpinteri. "Modal Analysis of the Lysozyme Protein Considering All-Atom and Coarse-Grained Finite Element Models." Applied Sciences 11, no. 2 (2021): 547. http://dx.doi.org/10.3390/app11020547.

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Proteins are the fundamental entities of several organic activities. They are essential for a broad range of tasks in a way that their shapes and folding processes are crucial to achieving proper biological functions. Low-frequency modes, generally associated with collective movements at terahertz (THz) and sub-terahertz frequencies, have been appointed as critical for the conformational processes of many proteins. Dynamic simulations, such as molecular dynamics, are vastly applied by biochemical researchers in this field. However, in the last years, proposals that define the protein as a simp

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30

Giordani, Gustavo, Domenico Scaramozzino, Ignacio Iturrioz, Giuseppe Lacidogna, and Alberto Carpinteri. "Modal Analysis of the Lysozyme Protein Considering All-Atom and Coarse-Grained Finite Element Models." Applied Sciences 11, no. 2 (2021): 547. http://dx.doi.org/10.3390/app11020547.

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Proteins are the fundamental entities of several organic activities. They are essential for a broad range of tasks in a way that their shapes and folding processes are crucial to achieving proper biological functions. Low-frequency modes, generally associated with collective movements at terahertz (THz) and sub-terahertz frequencies, have been appointed as critical for the conformational processes of many proteins. Dynamic simulations, such as molecular dynamics, are vastly applied by biochemical researchers in this field. However, in the last years, proposals that define the protein as a simp

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31

Cohen-Adad, M. Th, I. El Allali, and F. W. Getzen. "Modelization of liquid associated binary mixtures: Application to liquid vapor equilibria of binary systems containing water, hydrazines and hydrazones." Journal of Solution Chemistry 16, no. 8 (1987): 659–78. http://dx.doi.org/10.1007/bf00649093.

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32

Vasseur, Cens, Wagner, et al. "Importance of the Choice of a Recombinant System to Produce Large Amounts of Functional Membrane Protein hERG." International Journal of Molecular Sciences 20, no. 13 (2019): 3181. http://dx.doi.org/10.3390/ijms20133181.

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Human ether-a-gogo related gene (hERG) product is the membrane potassium channel Kv11.1, which is involved in the electrical activity of the heart. As such, it is a key player in the toxicity of many drug candidates. Therefore, having this protein at hand during earlier stages of drug discovery is important for preventing later toxicity. Furthermore, having a fair quantity of functional channels may help in the development of the necessary techniques for gaining insight in this channel structure. Thus, we performed a comparative study of methods for over-expressing a mutated but functional, hE

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33

Bresse, J. F. "Observation and Modelization of the Electrostatic Force due to the Local Variations of the Surface Potential by Electrostatic Force Microscopy (EFM)." Solid State Phenomena 63-64 (December 1998): 283–90. http://dx.doi.org/10.4028/www.scientific.net/ssp.63-64.283.

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34

Largeaud, Laetitia, Laura Jamrog, Vincent Fregona, et al. "New Approach to Decipher GATA2 Deficiency Syndrome: Focus on the Recurrent GATA2 R396Q Mutation." Blood 138, Supplement 1 (2021): 27. http://dx.doi.org/10.1182/blood-2021-148307.

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Abstract Germline GATA2 mutations are identified in a complex disorder termed GATA2 deficiency syndrome. Clinical heterogeneous manifestations are associated with a wide diversity of molecular alterations (missense, frameshift, nonsense, intronic or splicing mutations). Truncating mutations decrease GATA2 expression suggesting a haploinsufficiency mechanism while molecular consequences of missense mutations are ill-known. We focus our research on the most recurrent GATA2 mutation, GATA2 R396Q. Our in vitro results indicate that the ectopic expression of GATA2 R396Q has a strong impact on the c

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35

Dubois, Jacques Emile, and Aliette Cosse-Barbi. "Structural effect of gem-6 substitution on carbon, nitrogen, phosphorus, sulfur, and oxygen atoms: crystallographic data analysis of numerous C3CZCC3 fragments. Modelization of static and dynamic molecular states." Journal of the American Chemical Society 110, no. 4 (1988): 1220–28. http://dx.doi.org/10.1021/ja00212a034.

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36

Nistal, Raul, Manuel de la Sen, Jon Gabirondo, Santiago Alonso-Quesada, Aitor J. Garrido, and Izaskun Garrido. "A Modelization of the Propagation of COVID-19 in Regions of Spain and Italy with Evaluation of the Transmission Rates Related to the Intervention Measures." Biology 10, no. 2 (2021): 121. http://dx.doi.org/10.3390/biology10020121.

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Two discrete mathematical SIR models (Susceptible-Infectious-Recovered) are proposed for modelling the propagation of the SARS-CoV-2 (COVID-19) through Spain and Italy. One of the proposed models is delay-free while the other one considers a delay in the propagation of the infection. The objective is to estimate the transmission, also known as infectivity rate, through time taking into account the infection evolution data supplied by the official health care systems in both countries. Such a parameter is estimated through time at different regional levels and it is seen to be strongly dependen

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37

Hsu, L. Y., S. Shore, L. D'Ornelas, A. Choplin та J. M. Basset. "Molecular analogues of surface complexes and modelization of metal–support interaction: X-ray structure of (μ-H)(μ-OSiEt3)Os3(CO)10, computer modeled surface structures (μ-H)(μ-OSi[triple-bond])Os3(CO)10and (μ-OSi[triple-bond])2Os3(CO)10". Acta Crystallographica Section A Foundations of Crystallography 43, a1 (1987): C297. http://dx.doi.org/10.1107/s0108767387077481.

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38

Romero, A. H., A. M. Lacasta, and J. M. Sancho. "Modelization of surface diffusion of a molecular dimer." Physical Review E 69, no. 5 (2004). http://dx.doi.org/10.1103/physreve.69.051105.

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39

Faginas-Lago, N., Md Bin Yeamin, J. Sánchez-Marín, I. G. Cuesta, M. Albertí, and Alfredo Sánchez de Merás. "Modelization of the $$\hbox {H}_{2}$$ H 2 adsorption on graphene and molecular dynamics simulation." Theoretical Chemistry Accounts 136, no. 8 (2017). http://dx.doi.org/10.1007/s00214-017-2110-2.

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40

Rchida, Lamiaa, Mourad Rattal, Younouss Bahou, Azeddine Mouhsen, Mohamed Harmouchi, and Elmostafa Oualim. "Two dimensions modelization of radiative exchange in polar bears’ fur." Physica Scripta, February 3, 2023. http://dx.doi.org/10.1088/1402-4896/acb8ed.

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Abstract To survive in the Arctic, polar bears must have excellent thermal insulation to endure high winds and extreme cold. As a result, mastering the mechanisms responsible for arctic animals' superior radiative insulation will be aided by knowing the radiative exchanges in their fur. A mathematical model was created for this purpose by integrating the coat's hairs into thin sheets. Then, using MATLAB, a computer simulation was run to determine the temperature variation as well as the energy flow between the external environment and the polar animal's body through the hairs. With such therma

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41

Chrifi Ibtissam, Tace Elmostafa, Radid Mohamed, and Yazza Younes. "Modelization of the Personal Learning Environment in the Moroccan Higher Education." Iraqi Journal of Science, January 14, 2021, 300–304. http://dx.doi.org/10.24996/ijs.2021.si.1.41.

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Any research focusing on the teaching-learning process must focus on the learner, by mobilizing the various devices to facilitate and optimize learning. In this context, we introduce the integration of educational technologies into a personal learning environment (PLE). The PLE has significant potential for learning; namely self-construction and self-management of knowledge. According to Attwel (2007b), the development and improvement of PLE will lead to drastic changes in the way we use educational technology, as well as in the organization and ethics of education. With the present contributi

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42

Blazquez, S., M. de Lucas, C. Vega, J. Troncoso, and F. Gámez. "The temperature of maximum in density of aqueous solutions of nitrate and ammonium salts: Testing the Madrid-2019 force field." Journal of Chemical Physics 161, no. 4 (2024). http://dx.doi.org/10.1063/5.0217827.

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The shift in the temperature of maximum in density (TMD) at room pressure of aqueous solutions of a set of five salts containing NO3− and/or NH4+ groups is studied both through experiments and through molecular dynamics simulations using the Madrid-2019 force field for ions and the TIP4P/2005 model for water. The experiments demonstrate the potential transferability and limitations of the Madrid-2019 force field for nitrate and ammonium ions recently developed by our group at different temperatures and add updated information to the reported datasets of TMDs for strong electrolytes. By using t

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43

Chen, Youwei, Steffi Sewsurn, Séverine Amand, et al. "Metabolic Investigation and Auxiliary Enzyme Modelization of the Pyrrocidine Pathway Allow Rationalization of Paracyclophane-Decahydrofluorene Formation." ACS Chemical Biology, April 4, 2024. http://dx.doi.org/10.1021/acschembio.3c00684.

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44

DUBOIS, J. E., and A. COSSE-BARBI. "ChemInform Abstract: Structural Effect of gem-6 Substitution on C, N, P, S, and O Atoms: Crystallographic Data Analysis of Numerous C3CZCC3 Fragments. Modelization of Static and Dynamic Molecular States." ChemInform 19, no. 23 (1988). http://dx.doi.org/10.1002/chin.198823065.

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