[HTML][HTML] Recent developments in the PySCF program package

Q Sun, X Zhang, S Banerjee, P Bao, M Barbry… - The Journal of …, 2020 - pubs.aip.org
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 …

[HTML][HTML] The GW Compendium: A Practical Guide to Theoretical Photoemission Spectroscopy

D Golze, M Dvorak, P Rinke - Frontiers in chemistry, 2019 - frontiersin.org
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 …

Regulating surface potential maximizes voltage in all-perovskite tandems

H Chen, A Maxwell, C Li, S Teale, B Chen, T Zhu… - Nature, 2023 - nature.com
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 …

Quantum-size-tuned heterostructures enable efficient and stable inverted perovskite solar cells

H Chen, S Teale, B Chen, Y Hou, L Grater, T Zhu… - Nature …, 2022 - nature.com
The energy landscape of reduced-dimensional perovskites (RDPs) can be tailored by
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

OT Unke, S Chmiela, M Gastegger, KT Schütt… - Nature …, 2021 - nature.com
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 …

Bright and stable light-emitting diodes based on perovskite quantum dots in perovskite matrix

Y Liu, Y Dong, T Zhu, D Ma, A Proppe… - Journal of the …, 2021 - ACS Publications
Light-emitting diodes (LEDs) based on metal halide perovskite quantum dots (QDs) have
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 …

[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 …

Selective anaerobic oxidation of methane enables direct synthesis of methanol

VL Sushkevich, D Palagin, M Ranocchiari… - Science, 2017 - science.org
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%) …

[HTML][HTML] CP2K: An electronic structure and molecular dynamics software package-Quickstep: Efficient and accurate electronic structure calculations

TD Kühne, M Iannuzzi, M Del Ben, VV Rybkin… - The Journal of …, 2020 - pubs.aip.org
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 …