Best‐practice DFT protocols for basic molecular computational chemistry
Nowadays, many chemical investigations are supported by routine calculations of molecular
structures, reaction energies, barrier heights, and spectroscopic properties. The lion's share …
structures, reaction energies, barrier heights, and spectroscopic properties. The lion's share …
Extended tight‐binding quantum chemistry methods
This review covers a family of atomistic, mostly quantum chemistry (QC) based
semiempirical methods for the fast and reasonably accurate description of large molecules …
semiempirical methods for the fast and reasonably accurate description of large molecules …
Surface reaction for efficient and stable inverted perovskite solar cells
Perovskite solar cells (PSCs) with an inverted structure (often referred to as the p–i–n
architecture) are attractive for future commercialization owing to their easily scalable …
architecture) are attractive for future commercialization owing to their easily scalable …
Vapor-assisted deposition of highly efficient, stable black-phase FAPbI3 perovskite solar cells
INTRODUCTION Metal halide perovskite solar cells (PSCs) have reached a power-
conversion efficiency (PCE) of 25.2%, thus exceeding other thin-film solar cells. FAPbI3 …
conversion efficiency (PCE) of 25.2%, thus exceeding other thin-film solar cells. FAPbI3 …
Visualizing interfacial collective reaction behaviour of Li–S batteries
Benefiting from high energy density (2,600 Wh kg− 1) and low cost, lithium–sulfur (Li–S)
batteries are considered promising candidates for advanced energy-storage systems …
batteries are considered promising candidates for advanced energy-storage systems …
Compositional texture engineering for highly stable wide-bandgap perovskite solar cells
The development of highly stable and efficient wide-bandgap (WBG) perovskite solar cells
(PSCs) based on bromine-iodine (Br–I) mixed-halide perovskite (with Br greater than 20%) …
(PSCs) based on bromine-iodine (Br–I) mixed-halide perovskite (with Br greater than 20%) …
All-temperature zinc batteries with high-entropy aqueous electrolyte
Electrification of transportation and rising demand for grid energy storage continue to build
momentum around batteries across the globe. However, the supply chain of Li-ion batteries …
momentum around batteries across the globe. However, the supply chain of Li-ion batteries …
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 …
Metastable Dion-Jacobson 2D structure enables efficient and stable perovskite solar cells
The performance of three-dimensional (3D) organic-inorganic halide perovskite solar cells
(PSCs) can be enhanced through surface treatment with 2D layered perovskites that have …
(PSCs) can be enhanced through surface treatment with 2D layered perovskites that have …
Efficient and stable emission of warm-white light from lead-free halide double perovskites
Lighting accounts for one-fifth of global electricity consumption. Single materials with
efficient and stable white-light emission are ideal for lighting applications, but photon …
efficient and stable white-light emission are ideal for lighting applications, but photon …