[HTML][HTML] Recent developments in the PySCF program package
P y SCF is a Python-based general-purpose electronic structure platform that supports first-
principles simulations of molecules and solids as well as accelerates the development of …
principles simulations of molecules and solids as well as accelerates the development of …
[HTML][HTML] The GW Compendium: A Practical Guide to Theoretical Photoemission Spectroscopy
The GW approximation in electronic structure theory has become a widespread tool for
predicting electronic excitations in chemical compounds and materials. In the realm of …
predicting electronic excitations in chemical compounds and materials. In the realm of …
Regulating surface potential maximizes voltage in all-perovskite tandems
The open-circuit voltage (V OC) deficit in perovskite solar cells is greater in wide-bandgap
(over 1.7 eV) cells than in perovskites of roughly 1.5 eV (refs.,). Quasi-Fermi-level-splitting …
(over 1.7 eV) cells than in perovskites of roughly 1.5 eV (refs.,). Quasi-Fermi-level-splitting …
Quantum-size-tuned heterostructures enable efficient and stable inverted perovskite solar cells
The energy landscape of reduced-dimensional perovskites (RDPs) can be tailored by
adjusting their layer width (n). Recently, two/three-dimensional (2D/3D) heterostructures …
adjusting their layer width (n). Recently, two/three-dimensional (2D/3D) heterostructures …
[HTML][HTML] SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects
Abstract Machine-learned force fields combine the accuracy of ab initio methods with the
efficiency of conventional force fields. However, current machine-learned force fields …
efficiency of conventional force fields. However, current machine-learned force fields …
Bright and stable light-emitting diodes based on perovskite quantum dots in perovskite matrix
Light-emitting diodes (LEDs) based on metal halide perovskite quantum dots (QDs) have
achieved impressive external quantum efficiencies; however, the lack of surface protection …
achieved impressive external quantum efficiencies; however, the lack of surface protection …
Solar cell efficiency exceeding 25% through Rb-based perovskitoid scaffold stabilizing the buried perovskite surface
J Chen, H Dong, J Li, X Zhu, J Xu, F Pan, R Xu… - ACS Energy …, 2022 - ACS Publications
The reduction of defect density in perovskite solar cells (PSCs) is the key to suppress the
nonradiative recombination, which is critical to achieve high device efficiency. The buried …
nonradiative recombination, which is critical to achieve high device efficiency. The buried …
[HTML][HTML] Fast oxygen diffusion and iodide defects mediate oxygen-induced degradation of perovskite solar cells
N Aristidou, C Eames, I Sanchez-Molina, X Bu… - Nature …, 2017 - nature.com
Methylammonium lead halide perovskites are attracting intense interest as promising
materials for next-generation solar cells, but serious issues related to long-term stability …
materials for next-generation solar cells, but serious issues related to long-term stability …
Selective anaerobic oxidation of methane enables direct synthesis of methanol
Direct functionalization of methane in natural gas remains a key challenge. We present a
direct stepwise method for converting methane into methanol with high selectivity (~ 97%) …
direct stepwise method for converting methane into methanol with high selectivity (~ 97%) …
[HTML][HTML] CP2K: An electronic structure and molecular dynamics software package-Quickstep: Efficient and accurate electronic structure calculations
CP2K is an open source electronic structure and molecular dynamics software package to
perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is …
perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is …