Choose an application

• Reference Manager
• EndNote
• RefWorks (Direct export to RefWorks)

Over recent decades, the increase in computational resources, coupled with the popularity of competitive quantum mechanics alternatives (particularly DFT), has promoted the widespread penetration of quantum mechanics calculations into a variety of fields targeting the reactivity of molecules. This book presents a selection of original research papers and review articles illustrating diverse applications of quantum mechanics in the study of problems involving molecules and their reactivity.

Research & information: general --- Pyrophosphate --- electronic structure --- mechanical properties --- optical properties --- first-principles calculations --- chemical reactivity theory --- HSAB principle --- information theory --- quantum mechanics --- regional complementarity rule --- virial theorem --- free radical scavengers --- antioxidants --- fluoxetine --- depressive disorder --- major --- oxidative stress --- DFT calculations --- reactive oxygen species --- porphyrins, density functional theory --- DFT --- surfaces --- self-assembly --- scanning tunneling microscopy --- dispersion --- nanostructures --- solid state --- condensed phase --- [NiFeSe] hydrogenase --- quantum mechanics (QM)/molecular mechanics (MM), geometry optimizations --- vibrational frequency analyses --- Fourier transform infrared (FTIR) frequencies --- Quercetin molecule --- conformational mobility --- hydroxyl group --- transition state --- concerted rotation of the hydroxyl groups --- quantum-chemical calculations --- quantum technology --- chemical kinetics --- reaction rate --- RRKM theory --- master equation --- coordination complexes --- donor-acceptor systems --- partial electronic flows --- phase-current relations --- subsystem phases --- Pyrophosphate --- electronic structure --- mechanical properties --- optical properties --- first-principles calculations --- chemical reactivity theory --- HSAB principle --- information theory --- quantum mechanics --- regional complementarity rule --- virial theorem --- free radical scavengers --- antioxidants --- fluoxetine --- depressive disorder --- major --- oxidative stress --- DFT calculations --- reactive oxygen species --- porphyrins, density functional theory --- DFT --- surfaces --- self-assembly --- scanning tunneling microscopy --- dispersion --- nanostructures --- solid state --- condensed phase --- [NiFeSe] hydrogenase --- quantum mechanics (QM)/molecular mechanics (MM), geometry optimizations --- vibrational frequency analyses --- Fourier transform infrared (FTIR) frequencies --- Quercetin molecule --- conformational mobility --- hydroxyl group --- transition state --- concerted rotation of the hydroxyl groups --- quantum-chemical calculations --- quantum technology --- chemical kinetics --- reaction rate --- RRKM theory --- master equation --- coordination complexes --- donor-acceptor systems --- partial electronic flows --- phase-current relations --- subsystem phases

Choose an application

• Reference Manager
• EndNote
• RefWorks (Direct export to RefWorks)

The advent of graphene and, more recently, two-dimensional materials has opened new perspectives in electronics, optoelectronics, energy harvesting, and sensing applications. This book, based on a Special Issue published in Nanomaterials – MDPI covers experimental, simulation, and theoretical research on 2D materials and their van der Waals heterojunctions. The emphasis is the physical properties and the applications of 2D materials in state-of-the-art sensors and electronic or optoelectronic devices.

Technology: general issues --- ZnO/WS2 --- ZnO/WSe2 --- photocatalysis --- hybrid density functional --- copper vanadate --- photoanode --- water splitting --- graphene oxide --- Stone–Wales defected graphene --- half-metallocene --- adsorption energy --- density of states --- and magnetic property --- palladium selenide monolayer --- physical properties --- light-harvesting performance --- type-II heterostructure --- first principles calculations --- 2D materials --- field effect transistors --- PMMA --- tungsten diselenide --- graphene/MoS2 heterostructure --- optical properties --- electronic structure --- Layer-dependent --- Indium Selenide --- density functional theory --- work function --- MXene --- Ti3C2Tx --- transition metal dichalcogenides --- surface plasmon resonance --- sensitivity --- CdS/g-C3N4 --- strain-tunable --- WS2 --- large-area --- CVD --- fluorescence emission --- Raman mapping --- mechanical behaviors --- electronic properties --- photocatalytic properties --- graphene --- Schottky barrier --- diode --- photodetector --- heterojunction --- MOS (Metal Oxide Semiconductor) capacitor --- responsivity --- transition metal dichalcogenide --- van der Waals heterostructure --- photodetection --- photovoltaics --- ZnO/WS2 --- ZnO/WSe2 --- photocatalysis --- hybrid density functional --- copper vanadate --- photoanode --- water splitting --- graphene oxide --- Stone–Wales defected graphene --- half-metallocene --- adsorption energy --- density of states --- and magnetic property --- palladium selenide monolayer --- physical properties --- light-harvesting performance --- type-II heterostructure --- first principles calculations --- 2D materials --- field effect transistors --- PMMA --- tungsten diselenide --- graphene/MoS2 heterostructure --- optical properties --- electronic structure --- Layer-dependent --- Indium Selenide --- density functional theory --- work function --- MXene --- Ti3C2Tx --- transition metal dichalcogenides --- surface plasmon resonance --- sensitivity --- CdS/g-C3N4 --- strain-tunable --- WS2 --- large-area --- CVD --- fluorescence emission --- Raman mapping --- mechanical behaviors --- electronic properties --- photocatalytic properties --- graphene --- Schottky barrier --- diode --- photodetector --- heterojunction --- MOS (Metal Oxide Semiconductor) capacitor --- responsivity --- transition metal dichalcogenide --- van der Waals heterostructure --- photodetection --- photovoltaics

Choose an application

• Reference Manager
• EndNote
• RefWorks (Direct export to RefWorks)

The advent of graphene and, more recently, two-dimensional materials has opened new perspectives in electronics, optoelectronics, energy harvesting, and sensing applications. This book, based on a Special Issue published in Nanomaterials – MDPI covers experimental, simulation, and theoretical research on 2D materials and their van der Waals heterojunctions. The emphasis is the physical properties and the applications of 2D materials in state-of-the-art sensors and electronic or optoelectronic devices.

Technology: general issues --- ZnO/WS2 --- ZnO/WSe2 --- photocatalysis --- hybrid density functional --- copper vanadate --- photoanode --- water splitting --- graphene oxide --- Stone–Wales defected graphene --- half-metallocene --- adsorption energy --- density of states --- and magnetic property --- palladium selenide monolayer --- physical properties --- light-harvesting performance --- type-II heterostructure --- first principles calculations --- 2D materials --- field effect transistors --- PMMA --- tungsten diselenide --- graphene/MoS2 heterostructure --- optical properties --- electronic structure --- Layer-dependent --- Indium Selenide --- density functional theory --- work function --- MXene --- Ti3C2Tx --- transition metal dichalcogenides --- surface plasmon resonance --- sensitivity --- CdS/g-C3N4 --- strain-tunable --- WS2 --- large-area --- CVD --- fluorescence emission --- Raman mapping --- mechanical behaviors --- electronic properties --- photocatalytic properties --- graphene --- Schottky barrier --- diode --- photodetector --- heterojunction --- MOS (Metal Oxide Semiconductor) capacitor --- responsivity --- transition metal dichalcogenide --- van der Waals heterostructure --- photodetection --- photovoltaics

Choose an application

• Reference Manager
• EndNote
• RefWorks (Direct export to RefWorks)

This book is a collection of several unique articles on the current state of research on complex concentrated alloys, as well as their compelling future opportunities in wide ranging applications. Complex concentrated alloys consist of multiple principal elements and represent a new paradigm in structural alloy design. They show a range of exceptional properties that are unachievable in conventional alloys, including high strength–ductility combination, resistance to oxidation, corrosion/wear resistance, and excellent high-temperature properties. The research articles, reviews, and perspectives are intended to provide a wholistic view of this multidisciplinary subject of interest to scientists and engineers.

History of engineering & technology --- high-entropy alloy --- laser cladding --- microstructure --- slurry erosion --- Nb/SiC composite material --- hot pressing sintering --- mechanical property --- corrosion --- surface degradation --- wear --- high entropy alloys --- complex concentrated alloys --- potentiodynamic polarization --- erosion-corrosion --- slurry-erosion --- oxidation wear --- highly wear resistant coatings --- multi-principal element alloys --- computational models --- first-principles calculations --- molecular dynamics --- phases --- properties --- dislocation nucleation --- activation volume --- activation energy --- nano-indentation --- high/medium entropy alloys --- spark plasma sintering --- pressure --- mechanical properties --- high-entropy --- high pressure --- high pressure torsion --- diamond anvil cells --- CoCrFeMnNi high entropy alloys --- additive manufacturing --- corrosion behavior --- non-equilibrium microstructure --- micro-pores --- high-entropy alloys --- corrosion resistance --- wear resistance --- serrated flow --- thermal coarsening --- actuators --- phase transformation --- nanoporous metals and alloys --- AlCoCrFeNi2.1 --- CCA --- HEA --- aging --- precipitates --- tribology --- creep --- stress exponent --- data analysis --- n/a

Choose an application

• Reference Manager
• EndNote
• RefWorks (Direct export to RefWorks)

The advent of graphene and, more recently, two-dimensional materials has opened new perspectives in electronics, optoelectronics, energy harvesting, and sensing applications. This book, based on a Special Issue published in Nanomaterials – MDPI covers experimental, simulation, and theoretical research on 2D materials and their van der Waals heterojunctions. The emphasis is the physical properties and the applications of 2D materials in state-of-the-art sensors and electronic or optoelectronic devices.

ZnO/WS2 --- ZnO/WSe2 --- photocatalysis --- hybrid density functional --- copper vanadate --- photoanode --- water splitting --- graphene oxide --- Stone–Wales defected graphene --- half-metallocene --- adsorption energy --- density of states --- and magnetic property --- palladium selenide monolayer --- physical properties --- light-harvesting performance --- type-II heterostructure --- first principles calculations --- 2D materials --- field effect transistors --- PMMA --- tungsten diselenide --- graphene/MoS2 heterostructure --- optical properties --- electronic structure --- Layer-dependent --- Indium Selenide --- density functional theory --- work function --- MXene --- Ti3C2Tx --- transition metal dichalcogenides --- surface plasmon resonance --- sensitivity --- CdS/g-C3N4 --- strain-tunable --- WS2 --- large-area --- CVD --- fluorescence emission --- Raman mapping --- mechanical behaviors --- electronic properties --- photocatalytic properties --- graphene --- Schottky barrier --- diode --- photodetector --- heterojunction --- MOS (Metal Oxide Semiconductor) capacitor --- responsivity --- transition metal dichalcogenide --- van der Waals heterostructure --- photodetection --- photovoltaics