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“…Interestingly, the use of Muckerman’s approach for pK(a) determination exhibits that theoretical and experimental results are in very good agreement. …”
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“…Thus, by integrating experimental data and agronomic views, our theoretical study synergistically contributes to understanding and tackling the global threat to food security from resistant weeds.…”
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“…This review summarizes some of these exciting theoretical advances in polariton chemistry, in methods ranging from the fundamental framework to computational techniques and applications spanning from photochemistry to vibrational strong coupling. …”
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“…OBJECTIVES: Constructing and validating a theoretical model of relationships between dental services use and socioeconomic characteristics, oral health status, primary care coverage, and public dental services. …”
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“…In response to this societal change, this study provides a theoretical framework for understanding and applying metaverses as therapeutic spaces in mental health fields through a conceptualization and characterization of metaverses for a range of technologies and services. …”
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“…The nuclear overhauser effect nuclear magnetic resonance (NMR) experimental measurements integrated with a theoretical description of the system (full optimization of different ion pairs and calculation of the Coulomb potential surface) indicate that the preferential position of the counterion is tunable through the choice of the ancillary ligands (NHC(iPr), NHC(mes), ppy, and Y) in [(ppy)Au(NHC)(3-hexyne)]X(2) activated complexes that undergo nucleophilic attack. …”
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“…In this limit, each model is still out of equilibrium because the dynamical rules continue to break detailed balance, yet it has been argued that an equilibrium universality class (Model C) prevails. We study field-theoretically the connection between our AIMs and Model C, arguing that these particular models (though not AIMs in general) lie outside the Model C class. …”
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“…In this review, we aim to give valuable insights into the connection between the catalyst activities and the structures based on theoretical calculations, which will lead the catalyst design towards high-performance Li-S batteries. …”
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“…In this work, rigorous mathematical solutions are deduced for the cyclic voltammetry (CV) of cBPCs, including the current–potential response, the interfacial potentials, and the interfacial redox concentrations. With such theoretical tools, a comprehensive view of the behavior of cBPCs can be gained, and adequate diagnosis criteria are established on the basis of the shape, magnitude, and position of the CV signal as a function of the scan rate and of the experimental conditions in the anodic and cathodic compartments.…”
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“…This review analyzes the state-of-the-art in theoretical modeling as applied to the study of radiofrequency ablation techniques. …”
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