Chiral metal–organic frameworks for photonics
Recently, there has been significant interest in the use of chiral metal–organic frameworks
(MOFs) and coordination polymers (CPs) for photonics applications. The promise of these …
(MOFs) and coordination polymers (CPs) for photonics applications. The promise of these …
Real-time time-dependent electronic structure theory
Real-time electronic structure methods provide an unprecedented view of electron dynamics
and ultrafast spectroscopy on the atto-and femtosecond time scale with vast potential to yield …
and ultrafast spectroscopy on the atto-and femtosecond time scale with vast potential to yield …
Synergy between ion migration and charge carrier recombination in metal-halide perovskites
Charge carrier recombination plays a vital role in the CH3NH3PbI3 perovskite solar cell. By
investigating a possible synergy between ion migration and charge carrier recombination …
investigating a possible synergy between ion migration and charge carrier recombination …
Beyond conventional density functional theory: advanced quantum dynamical methods for understanding degradation of per-and polyfluoroalkyl substances
Computational chemistry methods, such as density functional theory (DFT), have now
become more common in environmental research, particularly for simulating the …
become more common in environmental research, particularly for simulating the …
Optimizing the performance of Cs2AgBiBr6 based solar cell through modification of electron and hole transport layers
This work investigates the potential of Cs 2 AgBiBr 6 as an absorber layer for solar cell
applications and explores ways to advance the PV performance of cells by studying different …
applications and explores ways to advance the PV performance of cells by studying different …
Recent progress in optical control of ferroelectric polarization
J Guo, W Chen, H Chen, Y Zhao, F Dong… - Advanced Optical …, 2021 - Wiley Online Library
Manipulation of ferroelectric polarization and associated domain is at the heart of
ferroelectric‐based applications. Polarization switching is typically achieved by a static or …
ferroelectric‐based applications. Polarization switching is typically achieved by a static or …
A review of emerging photoinduced degradation methods for per-and polyfluoroalkyl substances in water
The remediation of per-and polyfluoroalkyl substances (PFAS) in water continues to garner
significant attention due to their environmental persistence and adverse health effects …
significant attention due to their environmental persistence and adverse health effects …
Photo-induced degradation of PFASs: Excited-state mechanisms from real-time time-dependent density functional theory
Per-and polyfluoroalkyl substances (PFASs) are hazardous, carcinogenic, and
bioaccumulative contaminants found in drinking water sources. To mitigate and remove …
bioaccumulative contaminants found in drinking water sources. To mitigate and remove …
Ab Initio Prediction of Excited-State and Polaron Effects in Transient XUV Measurements of α-Fe2O3
Transient X-ray and extreme ultraviolet (XUV) spectroscopies have become invaluable tools
for studying photoexcited dynamics due to their sensitivity to carrier occupations and local …
for studying photoexcited dynamics due to their sensitivity to carrier occupations and local …
Relativistic electronic structure and photovoltaic performance of K 2 CsSb
The discovery of an efficient and cost-effective photovoltaic absorber is urgently needed to
meet global emission targets. Antimony-based materials have emerged as promising non …
meet global emission targets. Antimony-based materials have emerged as promising non …