Search results for "Principles"

Heusler Compounds at a Glance

2013

The class of Heusler compounds, including the XYZ and the X 2 YZ compounds, does not only have an endless number of members, but also a vast variety of properties can be found in this class of materials, ranging from semi-conductors, half-metallic ferromagnets, superconductors, and topological insulators to shape memory alloys. With this chapter, we would like to provide an overview of Heusler compounds, focusing on basis design principles, their properties and potential applications.

Nanorings and rods interconnected by self-assembly mimicking an artificial network of neurons

2013

[EN] Molecular electronics based on structures ordered as neural networks emerges as the next evolutionary milestone in the construction of nanodevices with unprecedented applications. However, the straightforward formation of geometrically defined and interconnected nanostructures is crucial for the production of electronic circuitry nanoequivalents. Here we report on the molecularly fine-tuned self-assembly of tetrakis-Schiff base compounds into nanosized rings interconnected by unusually large nanorods providing a set of connections that mimic a biological network of neurons. The networks are produced through self-assembly resulting from the molecular conformation and noncovalent intermo…

First-principles LCAO study of the low and room temperature phases of CdPS$_3$

2020

A.K. is grateful to the Latvian Council of Science project no. lzp-2018/2-0353 for financial support. Institute of Solid State Physics, University of Latvia as the Center of Excellence has received funding from the European Union’s Horizon 2020 Framework Programme H2020-WIDESPREAD-01-2016-2017-TeamingPhase2 under grant agreement No. 739508, project CAMART2.

Ab Initio Simulation of Attosecond Transient Absorption Spectroscopy in Two-Dimensional Materials

2018

We extend the first-principles analysis of attosecond transient absorption spectroscopy to two-dimensional materials. As an example of two-dimensional materials, we apply the analysis to monolayer hexagonal boron nitride (h-BN) and compute its transient optical properties under intense few-cycle infrared laser pulses. Nonadiabatic features are observed in the computed transient absorption spectra. To elucidate the microscopic origin of these features, we analyze the electronic structure of h-BN with density functional theory and investigate the dynamics of specific energy bands with a simple two-band model. Finally, we find that laser-induced intraband transitions play a significant role in…

Density functional theory description of random Cu-Au alloys

2019

Density functional alloy theory is used to accurately describe the three core effects controlling the thermodynamics of random Cu-Au alloys. These three core effects are exchange correlation (XC), ...

Biased Modern Heuristics for the OCST Problem

2011

Biasing modern heuristics is an appropriate possibility in designing problem-specific and high-quality modern heuristics. If we have knowledge about a problem we can bias the design elements of modern heuristics, namely the representation and search operator, fitness function, the initial solution, or even the search strategy. This chapter presents a case study on how the performance of modern heuristics can be increased by biasing the design elements towards high-quality solutions. Results show that problem-specific and biased modern heuristics outperform standard variants and even for large problem instances high-quality solutions can be found.

Overcoming challenges and leveraging opportunities

2021

It is our great pleasure and honor to begin this year as the new co-editors of Media Psychology. For the four of us, Media Psychology has been an intellectual home throughout our academic lives—a c...

Group 10 Metal Benzene-1,2-dithiolate Derivatives in the Synthesis of Coordination Polymers Containing Potassium Countercations

2017

This document is the Accepted Manuscript version of a Published Work that appeared in final form in Inorganic Chemistry, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.7b01775

Il campo della metafisica. Studi in onore di Giuseppe Nicolaci, voll. 2

2018

A TDDFT-based Study on the Proton-DNA Collision

2019

The interaction of heavy charged particles with DNA is of interest for several areas, from hadrontherapy to aero-space industry. In this paper, a TD-DFT study on the interaction of a 4 keV proton with an isolated DNA base pair was carried out. Ehrenfest dynamics was used to study the evolution of the system during and after the proton impact up to about 193 fs. This time was long enough to observe the dissociation of the target, which occurs between 80-100 fs. The effect of base pair linking to the DNA double helix was emulated by fixing the four O3' atoms responsible for the attachment. The base pair tends to dissociate into its main components, namely the phosphate groups, sugars and nitr…