“…The findings illustrate that a transdisciplinary approach to higher education can facilitate transformative learning through a focus on real-world challenges, complex systems thinking, the integration of diverse knowledges and reflexivity. …”
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“…Thermodynamic models for grain boundary segregation have recently revealed the need for spectral information, i.e., the full distribution of environments available at the grain boundary during segregation, in order to capture the essential physics of the problem for complex systems like nanocrystalline materials. However, there has been only one proposed method of extending spectral segregation models beyond the dilute limit, and it is based on simple, fitted parameters that are not atomistically informed. …”
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“…Concomitantly, these findings have revealed the need for theory to go beyond the status quo in order to face the challenges of modeling such complex systems and their properties in operando conditions. …”
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“…In order to be correctly simulated and understood, the chemical behavior of complex systems requires time‐dependent models, otherwise the irreversibility of natural phenomena is overlooked. …”
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“…ABSTRACT: Collective variable-based enhanced sampling methods have been widely used to study thermodynamic properties of complex systems. Efficiency and accuracy of these enhanced sampling methods are affected by two factors: constructing appropriate collective variables for enhanced sampling and generating accurate free energy surfaces. …”
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“…Along with well-known families of photosensitizers, including porphyrins, we also describe other promising organic and organometallic structures and more complex systems involving organic and inorganic nanoparticles. …”
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“…The results show that the method can be applied to agent-based models and, despite its greater stochasticity, can provide useful predictions about state changes in complex systems.…”
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“…The analysis of human physiological systems from the point of view of complex systems theory remains a very ambitious task. …”
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“…Among the different modes of action, there are included the production of diffusible molecules, both antimicrobial molecules and siderophores; production of volatile organic compounds; production of hydrolytic enzymes; and other mechanisms, such as the competition and induction of systemic resistance, triggering an interaction at different levels and inhibition based on complex systems for the production of molecules and regulation of crop biology. …”
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“…In this review, details on the mechanism of action of antimicrobial peptides, as determined by the application of spectroscopic techniques, as well as scattering, microscopy, and calorimetry techniques, to complex systems such as peptide/bacteria mixtures are discussed.…”
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“…We found that in some cases LLPS formation is dependent on multivalent interactions, while in other cases short, highly charged peptides are sufficient to promote LLPS in complex systems. This study offers a new perspective on PSD-95 interactions and their role in LLPS formation, while also considering the role of affinity over multivalency in LLPS systems.…”
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“…RADIANT will facilitate the exploration of the intricate 3D protein interactions in complex systems.…”
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“…Despite the interest in complex systems involving both metal species and surfactant aggregates, there is still insufficient knowledge regarding the quantitative aspects at the basis of their binding interactions, which are crucial for extensive comprehension of their behavior in solution. …”
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“…The low correlation between in vitro, ex vivo and cellular activities could be explained by the influence of physicochemical and structural properties on the interaction with complex systems (LDL/cells), peptide modifications and/or mechanisms other than direct ROS inhibition in the cells.…”
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“…By making available high-quality, multi-variate, cross-scale data for research, we aim to link the macrostudy of cities as complex systems with the reductionist view of cities as an assembly of independent prediction tasks. …”
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“…The development of accurate and explicable machine learning models to predict the properties of topologically complex systems is a challenge in materials science. Porous organic cages, a class of polycyclic molecular materials, have potential application in molecular separations, catalysis and encapsulation. …”
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“…A systems biology approach, which aims to investigate complex systems by examining the behavior and relationships of all elements of the system, may afford a more holistic perspective of the colonization process. …”
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“…Through research, the chemical affinity model can accurately predict the formation of hydrates in complex systems.…”
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“…Food-grade PMEs are very complex systems with high potential for application in food technology. …”
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“…[Image: see text] Interlayer organic cations in quasi-two-dimensional halide perovskites are a versatile tuning vehicle for the optoelectronic properties of these complex systems, but chemical intuition for this design route is yet to be established. …”
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