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[HTML][HTML] Siesta: Recent developments and applications
A review of the present status, recent enhancements, and applicability of the S iesta program
is presented. Since its debut in the mid-1990s, S iesta's flexibility, efficiency, and free …
is presented. Since its debut in the mid-1990s, S iesta's flexibility, efficiency, and free …
Advances and challenges in single-molecule electron transport
Electronic transport properties of single-molecule junctions have been widely measured by
several techniques, including mechanically controllable break junctions, electromigration …
several techniques, including mechanically controllable break junctions, electromigration …
Bottom-up synthesis of multifunctional nanoporous graphene
Nanosize pores can turn semimetallic graphene into a semiconductor and, from being
impermeable, into the most efficient molecular-sieve membrane. However, scaling the pores …
impermeable, into the most efficient molecular-sieve membrane. However, scaling the pores …
Computational design of magnetic molecules and their environment using quantum chemistry, machine learning and multiscale simulations
Having served as a playground for fundamental studies on the physics of d and f electrons
for almost a century, magnetic molecules are now becoming increasingly important for …
for almost a century, magnetic molecules are now becoming increasingly important for …
First-principles Green's-function method for surface calculations: A pseudopotential localized basis set approach
We present an efficient implementation of a surface Green's-function method for atomistic
modeling of surfaces within the framework of density functional theory using a …
modeling of surfaces within the framework of density functional theory using a …
First-principles calculations of charge carrier mobility and conductivity in bulk semiconductors and two-dimensional materials
One of the fundamental properties of semiconductors is their ability to support highly tunable
electric currents in the presence of electric fields or carrier concentration gradients. These …
electric currents in the presence of electric fields or carrier concentration gradients. These …
Deep learning tight-binding approach for large-scale electronic simulations at finite temperatures with ab initio accuracy
Simulating electronic behavior in materials and devices with realistic large system sizes
remains a formidable task within the ab initio framework due to its computational intensity …
remains a formidable task within the ab initio framework due to its computational intensity …
A Perspective on the Molecular Modeling of Electrolyte Decomposition Reactions for Solid Electrolyte Interphase Growth in Lithium‐Ion Batteries
The solid electrolyte interphase (SEI) is a thin heterogeneous layer formed at the
anode/electrolyte interface in lithium‐ion batteries as a consequence of the reduction of the …
anode/electrolyte interface in lithium‐ion batteries as a consequence of the reduction of the …
Localized Intervalley Defect Excitons as Single-Photon Emitters in
Single-photon emitters play a key role in present and emerging quantum technologies.
Several recent measurements have established monolayer WSe 2 as a promising candidate …
Several recent measurements have established monolayer WSe 2 as a promising candidate …
Two-dimensional bismuthene nanosheets for selective detection of toxic gases
An in-depth understanding of the practical sensing mechanism of two-dimensional (2D)
materials is critically important for the design of efficient nanosensors toward …
materials is critically important for the design of efficient nanosensors toward …