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Amides are common constituents in natural organic matter and synthetic chemicals. In this study, we investi-gated kinetics and mechanisms of the reactions of chlorine with seven amides, including acetamide, N-meth-ylformamide, N-methylacetamide, benzamide, ...
Silicon Nitride (Si3N4) photonic integrated circuits (PICs) have emerged as core technology in a variety of applications ranging from LIDAR to quantum control and computing. However, the need for high-speed, low-voltage tuning and modulation has been a lon ...
Protein-protein interactions (PPIs) are responsible for regulating many biological processes in human bodies. PPIs often have a large binding site and often interact through an alpha helical segment. Therefore, the inhibition of PPIs can be difficult using ...
This thesis reports on the study and use of low temperature processes for the deposition of indium gallium nitride (InGaN) thin films in order to alleviate some of the present drawbacks of its monolitic deposition on silicon for photovoltaic applications. ...
Molecular dynamics (MD) simulations have emerged as a transformative approach to analyse molecular systems at the atomic level, offering valuable insights into complex biological processes. Many biological phenomena can only accurately be described by inco ...
A long-standing goal of science is to accurately simulate large molecular systems using quantum mechanics. The poor scaling of current quantum chemistry algorithms on classical computers, however, imposes an effective limit of about a few dozen atoms on tr ...
To mitigate the spread of a viral disease, it is crucial to understand the factors that influence airborne virus transmission. However, the micro-environment to which the virus is exposed in expiratory aerosol particles is highly complex. The relative humi ...
It has long been postulated that within density-functional theory (DFT), the total energy of a finite electronic system is convex with respect to electron count so that 2E(v)[N-0]
This thesis is dedicated to the analysis of a subclass of interfacial flows, columnlike free-interface flows, from two view angles: (i) the symmetry breaking under geometry-induced or external forces, (ii) their stability against infinitesimal disturbances ...
For decades transition-metal oxides have generated a huge interest due to the multitude of physical phenomena they exhibit. In this class of materials, the rare-earth nickelates, RNiO3, stand out for their rich phase diagram stemming from complex couplings ...
