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In important applications involving multi-task networks with multiple objectives, agents in the network need to decide between these multiple objectives and reach an agreement about which single objective to follow for the network. In this work we propose ...
In the last two decades, linear-response time-dependent density functional theory (LR-TDDFT) has become one of the most widely used approaches for the computation of the excited-state properties of atoms and molecules. Despite its success in describing the ...
In this thesis, original applications of the Density Overlap Region Indicator (DORI), a density dependent bonding descriptor capable of simultaneously capturing covalent and noncovalent interactions, are discussed. The use of scalar fields, such as DORI, w ...
The baseline configuration of the Compact Linear Collider (CLIC) foresees an electron beam with 80% polarization at the interaction point (IP) to be measured with an accuracy of 0.1%. The propagation of the polarization through the CLIC beam delivery syste ...
CANADIAN SCIENCE PUBLISHING, NRC RESEARCH PRESS2018
This paper introduces a model-agnostic approach to study statistical synergy, a form of emergence in which patterns at large scales are not traceable from lower scales. Our framework leverages various multivariate extensions of Shannon's mutual information ...
The formation of photoexcited states in organic semiconductors, their separation into long-lived or stable charge carriers, as well as the charge transport are critical processes relevant to several important research fields and emerging technologies. Whil ...
Molecular electronics covers several distinctly different conducting architectures, including organic semiconductors and single-molecule junctions. The noncovalent interactions, abundant in the former, are also often found in the latter, i.e., the dimer ju ...
The development of push−pull organic dyes utilizing the donor−(π-conjugated bridge)−acceptor (D−π−A) motif has induced a paradigm shift in the design of efficient nanocrystalline dye-sensitized solar cells (DSSCs), offering control over the aesthetic prope ...
The unique functionalities of polyelectrolyte brushes depend on several types of specific interactions, including solvent structure effects, hydrophobic forces, electrostatic interactions, and specific ion interactions. Subtle variations in the solution en ...
The co-self-assembly of proteins and nucleic acids (NAs) produces complex biomolecular machines (e.g., ribosomes and telomerases) that represent some of the most daunting targets for biomolecular design. Despite significant advances in protein and DNA or R ...