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Determination of the Local Electric Field at Au/SAM Interfaces Using the Vibrational Stark Effect
(American Chemical Society, 2017-10)
A comprehensive understanding of physical and chemical processes at biological membranes requires the knowledge of the interfacial electric field which is a key parameter for controlling molecular structures and reaction ...
Vibrational Frequencies of Cerium-Oxide-Bound CO: A Challenge for Conventional DFT Methods
(American Physical Society, 2020-12)
In ceria-based catalysis, the shape of the catalyst particle, which determines the exposed crystal facets, profoundly affects its reactivity. The vibrational frequency of adsorbed carbon monoxide (CO) can be used as a ...
An overview of peroxidation reactions using liposomes as model systems and analytical methods as monitoring tools
(Elsevier Science, 2020-11)
Phospholipids are building blocks of biological membranes having a key role in cellular functionality. The presence of unsaturated fatty acids in their conformation makes them prompt to oxidation reactions, leading to ...
A comprehensive approach toward concomitant triclabendazole polymorphism in pharmaceutical products
(Elsevier, 2021-04)
Triclabendazole (TCB) is a highly effective and low-cost anti-parasitic active pharmaceutical ingredient (API) used in the treatment of fascioliasis, a neglected tropical disease caused by Fasciola hepatica. It belongs to ...
Closed-form expressions for the steady-state response of damped transmission line conductors considering their bending stiffness
(Sage Publications Ltd, 2020-08)
This paper begins with a brief compilation of analytical models typically used to calculate the dynamic response of a conductor span belonging to an overhead transmission line, with a Stockbridge-type damper located near ...
A Trigonometric Recurrence Algorithm for Solving Nonlinear Problems in Structural Dynamics
(Sage Publications Ltd, 2006-06-09)
An analytical-numerical methodology for solving nonlinear problems governed by partial differential equations (PDE) is presented. The authors have previously used a method named WEM that consists essentially of the statement ...
Self-trapping of excitons, violation of condon approximation, and efficient fluorescence in conjugated cycloparaphenylenes
(American Chemical Society, 2014-11)
Cycloparaphenylenes, the simplest structural unit of armchair carbon nanotubes, have unique optoelectronic properties counterintuitive in the class of conjugated organic materials. Our time-dependent density functional ...
Molecular-level Understanding of the Rate-determining Step in Esterification Reactions Catalyzed by H-ZSM-5 Zeolite. An Experimental and Theoretical Study
(Wiley Blackwell Publishing, Inc, 2019-03)
Transformation of biomass into renewable energy products is currently one of the most promising technologies for dropping dependence on fossil fuels. Biodiesel production may improve with the use of heterogeneous catalysts, ...
Cavitation Aggressiveness Estimation in Hydro Turbines Based on Cyclostationary Modeling
(Universidade Tecnológica Federal do Paraná (UTFPR), 2016)