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Magnetism of Molecular Conductors

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ISBN: 9783038429319 9783038429326 Year: Pages: X, 226 Language: English
Publisher: MDPI - Multidisciplinary Digital Publishing Institute
Subject: Chemistry (General)
Added to DOAB on : 2018-06-22 12:42:49
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The study of the magnetic properties of molecular conductors has experienced, over the last few decades, a very significant evolution, comprising systems of increasing molecular complexity and moving towards multifunctional materials. In this context, molecular magnetic conductors have emerged at the intersection between the fields of molecule-based conductors and molecule-based magnets as a very exciting class of multifunctional materials in which the interaction and synergy between conduction electrons and localized magnetic moments can lead to new phenomena, complex phase diagrams, and different ground states, with a large potential for technological applications, namely in electronic devices, sensors and spintronics. Among these phenomena are unusual field-induced transitions, including magnetic-field-induced superconductivity, very large magnetoresistance effects, conductors that are switchable by magnetic field, changes of magnetic ordering or spin state, etc.This Special Issue of Magnetochemistry features a collection of research contributions illustrating recent achievements on different aspects of the development, study and understanding of the magnetic properties of molecular conductors and their applications. Many different types of compounds are considered in this Special Issue.

First-Principles Prediction of Structures and Properties in Crystals

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ISBN: 9783039216703 / 9783039216710 Year: Pages: 128 DOI: 10.3390/books978-3-03921-671-0 Language: eng
Publisher: MDPI - Multidisciplinary Digital Publishing Institute
Subject: Science (General) --- Chemistry (General)
Added to DOAB on : 2019-12-09 16:10:12
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The term “first-principles calculations” is a synonym for the numerical determination of the electronic structure of atoms, molecules, clusters, or materials from ‘first principles’, i.e., without any approximations to the underlying quantum-mechanical equations. Although numerous approximate approaches have been developed for small molecular systems since the late 1920s, it was not until the advent of the density functional theory (DFT) in the 1960s that accurate “first-principles” calculations could be conducted for crystalline materials. The rapid development of this method over the past two decades allowed it to evolve from an explanatory to a truly predictive tool. Yet, challenges remain: complex chemical compositions, variable external conditions (such as pressure), defects, or properties that rely on collective excitations—all represent computational and/or methodological bottlenecks. This Special Issue comprises a collection of papers that use DFT to tackle some of these challenges and thus highlight what can (and cannot yet) be achieved using first-principles calculations of crystals.

Novel Photoactive Materials

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ISBN: 9783038976509 Year: Pages: 166 DOI: 10.3390/books978-3-03897-651-6 Language: eng
Publisher: MDPI - Multidisciplinary Digital Publishing Institute
Subject: Physics (General) --- Science (General)
Added to DOAB on : 2019-03-05 14:29:32
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Photoactivity represents the ability of a material, generally speaking a semiconductor, to become active when interacting with light. It can be declined in many ways, and several functionalities arising from this behavior of materials can be exploited, all leading to positive repercussions on our environment. There are several classes of effects of photoactivity, all of which have been deeply investigated in the last few decades, allowing to develop more and more efficient materials and devices. All of them share a common point, that is, the interaction of a material with light, although many different materials are taken into account depending on the effect desired—from elemental semiconductors like silicon, to more complex compounds like CdTe or GaAs, to metal oxides like TiO2 and ZnO. Given the broadness of the field, a huge number of works fall within this topic, and new areas of discovery are constantly explored. The special issue “Novel Photoactive Materials” has been proposed as a means to present recent developments in the field, and for this reason the articles included touch different aspects of photoactivity, from photocatalysis to photovoltaics to light emitting materials.

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