The atomic simulation environment—a Python library for working with atoms
The atomic simulation environment (ASE) is a software package written in the Python
programming language with the aim of setting up, steering, and analyzing atomistic …
programming language with the aim of setting up, steering, and analyzing atomistic …
Recent progress of the computational 2D materials database (C2DB)
Abstract The Computational 2D Materials Database (C2DB) is a highly curated open
database organising a wealth of computed properties for more than 4000 atomically thin two …
database organising a wealth of computed properties for more than 4000 atomically thin two …
Monitoring oxygen production on mass-selected iridium–tantalum oxide electrocatalysts
Abstract Development of low-cost and high-performance oxygen evolution reaction catalysts
is key to implementing polymer electrolyte membrane water electrolysers for hydrogen …
is key to implementing polymer electrolyte membrane water electrolysers for hydrogen …
Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method
J Enkovaara, C Rostgaard, JJ Mortensen… - Journal of physics …, 2010 - iopscience.iop.org
Electronic structure calculations have become an indispensable tool in many areas of
materials science and quantum chemistry. Even though the Kohn–Sham formulation of the …
materials science and quantum chemistry. Even though the Kohn–Sham formulation of the …
Phonon-limited mobility in -type single-layer MoS from first principles
We study the phonon-limited mobility in intrinsic n-type single-layer MoS 2 for temperatures
T> 100 K. The materials properties including the electron-phonon interaction are calculated …
T> 100 K. The materials properties including the electron-phonon interaction are calculated …
Enhanced photoelectrochemical performance of Z-scheme g-C3N4/BiVO4 photocatalyst
Highlights•Comparative Experimental and DFT study of gC 3 N 4/BiVO 4, Z-scheme
heterojunction is performed.•gC 3 N 4/BiVO 4 heterojunction has boosted the performance …
heterojunction is performed.•gC 3 N 4/BiVO 4 heterojunction has boosted the performance …
Comprehensive suppression of single-molecule conductance using destructive σ-interference
The tunnelling of electrons through molecules (and through any nanoscale insulating and
dielectric material) shows exponential attenuation with increasing length, a length …
dielectric material) shows exponential attenuation with increasing length, a length …
Electrical conductivity in Li2O2 and its role in determining capacity limitations in non-aqueous Li-O2 batteries
Non-aqueous Li-air or Li-O 2 cells show considerable promise as a very high energy density
battery couple. Such cells, however, show sudden death at capacities far below their …
battery couple. Such cells, however, show sudden death at capacities far below their …
Observation of quantum interference in molecular charge transport
As the dimensions of a conductor approach the nanoscale, quantum effects begin to
dominate, and it becomes possible to control the conductance through direct manipulation of …
dominate, and it becomes possible to control the conductance through direct manipulation of …
Targeted design of advanced electrocatalysts by machine learning
Exploring the production and application of clean energy has always been the core of
sustainable development. As a clean and sustainable technology, electrocatalysis has been …
sustainable development. As a clean and sustainable technology, electrocatalysis has been …