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Fluids and electrolytes under confinement in single-digit nanopores
Confined fluids and electrolyte solutions in nanopores exhibit rich and surprising physics
and chemistry that impact the mass transport and energy efficiency in many important …
and chemistry that impact the mass transport and energy efficiency in many important …
The Abinit project: Impact, environment and recent developments
Abinit is a material-and nanostructure-oriented package that implements density-functional
theory (DFT) and many-body perturbation theory (MBPT) to find, from first principles …
theory (DFT) and many-body perturbation theory (MBPT) to find, from first principles …
Intralayer charge-transfer moiré excitons in van der Waals superlattices
Moiré patterns of transition metal dichalcogenide heterobilayers have proved to be an ideal
platform on which to host unusual correlated electronic phases, emerging magnetism and …
platform on which to host unusual correlated electronic phases, emerging magnetism and …
Giant second-harmonic generation in ferroelectric NbOI2
Implementing nonlinear optical components in nanoscale photonic devices is challenged by
phase-matching conditions requiring thicknesses in the order of hundreds of wavelengths …
phase-matching conditions requiring thicknesses in the order of hundreds of wavelengths …
Quantum ESPRESSO toward the exascale
Q uantum ESPRESSO is an open-source distribution of computer codes for quantum-
mechanical materials modeling, based on density-functional theory, pseudopotentials, and …
mechanical materials modeling, based on density-functional theory, pseudopotentials, and …
Electron–phonon physics from first principles using the EPW code
EPW is an open-source software for ab initio calculations of electron–phonon interactions
and related materials properties. The code combines density functional perturbation theory …
and related materials properties. The code combines density functional perturbation theory …
From DFT to machine learning: recent approaches to materials science–a review
Recent advances in experimental and computational methods are increasing the quantity
and complexity of generated data. This massive amount of raw data needs to be stored and …
and complexity of generated data. This massive amount of raw data needs to be stored and …
Interlayer electronic coupling on demand in a 2D magnetic semiconductor
When monolayers of two-dimensional (2D) materials are stacked into van der Waals
structures, interlayer electronic coupling can introduce entirely new properties, as …
structures, interlayer electronic coupling can introduce entirely new properties, as …
Optical absorption of interlayer excitons in transition-metal dichalcogenide heterostructures
Interlayer excitons, electron-hole pairs bound across two monolayer van der Waals
semiconductors, offer promising electrical tunability and localizability. Because such …
semiconductors, offer promising electrical tunability and localizability. Because such …
Curved neuromorphic image sensor array using a MoS2-organic heterostructure inspired by the human visual recognition system
Conventional imaging and recognition systems require an extensive amount of data storage,
pre-processing, and chip-to-chip communications as well as aberration-proof light focusing …
pre-processing, and chip-to-chip communications as well as aberration-proof light focusing …