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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 …
Charge-transfer electronic states in organic solar cells
In organic solar cells, the charge-transfer (CT) electronic states that form at the interface
between the electron-donor (D) and electron-acceptor (A) materials have a crucial role in …
between the electron-donor (D) and electron-acceptor (A) materials have a crucial role in …
Free charge photogeneration in a single component high photovoltaic efficiency organic semiconductor
Organic photovoltaics (OPVs) promise cheap and flexible solar energy. Whereas light
generates free charges in silicon photovoltaics, excitons are normally formed in organic …
generates free charges in silicon photovoltaics, excitons are normally formed in organic …
The role of charge recombination to triplet excitons in organic solar cells
The use of non-fullerene acceptors (NFAs) in organic solar cells has led to power
conversion efficiencies as high as 18%. However, organic solar cells are still less efficient …
conversion efficiencies as high as 18%. However, organic solar cells are still less efficient …
Understanding band gaps of solids in generalized Kohn–Sham theory
The fundamental energy gap of a periodic solid distinguishes insulators from metals and
characterizes low-energy single-electron excitations. However, the gap in the band structure …
characterizes low-energy single-electron excitations. However, the gap in the band structure …
Self-consistent hybrid functional for condensed systems
A self-consistent scheme for determining the optimal fraction of exact exchange for full-range
hybrid functionals is presented and applied to the calculation of band gaps and dielectric …
hybrid functionals is presented and applied to the calculation of band gaps and dielectric …
Density functional theory predictions of the mechanical properties of crystalline materials
The mechanical properties of crystalline materials are crucial knowledge for their screening,
design, and exploitation. Density functional theory (DFT), remains one of the most effective …
design, and exploitation. Density functional theory (DFT), remains one of the most effective …
The impact of dipolar layers on the electronic properties of organic/inorganic hybrid interfaces
The presence of dipolar layers determines the functionality of most technologically relevant
interfaces. The present contribution reviews how periodic dipole assemblies modify the …
interfaces. The present contribution reviews how periodic dipole assemblies modify the …
Tuning moiré excitons in Janus heterobilayers for high-temperature Bose-Einstein condensation
Using first-principles calculations, we predict that moiré excitons in twisted Janus
heterobilayers could realize tunable and high-temperature Bose-Einstein condensation …
heterobilayers could realize tunable and high-temperature Bose-Einstein condensation …
Band gaps of crystalline solids from Wannier-localization–based optimal tuning of a screened range-separated hybrid functional
Accurate prediction of fundamental band gaps of crystalline solid-state systems entirely
within density functional theory is a long-standing challenge. Here, we present a simple and …
within density functional theory is a long-standing challenge. Here, we present a simple and …