Dye-sensitized solar cells strike back
Dye-sensitized solar cells (DSCs) are celebrating their 30th birthday and they are attracting
a wealth of research efforts aimed at unleashing their full potential. In recent years, DSCs …
a wealth of research efforts aimed at unleashing their full potential. In recent years, DSCs …
The calculations of excited-state properties with Time-Dependent Density Functional Theory
In this tutorial review, we show how Time-Dependent Density Functional Theory (TD-DFT)
has become a popular tool for computing the signatures of electronically excited states, and …
has become a popular tool for computing the signatures of electronically excited states, and …
Atomically dispersed antimony on carbon nitride for the artificial photosynthesis of hydrogen peroxide
Artificial photosynthesis offers a promising strategy to produce hydrogen peroxide (H2O2)—
an environmentally friendly oxidant and a clean fuel. However, the low activity and selectivity …
an environmentally friendly oxidant and a clean fuel. However, the low activity and selectivity …
A comprehensive electron wavefunction analysis toolbox for chemists, Multiwfn
T Lu - The Journal of Chemical Physics, 2024 - pubs.aip.org
Analysis of electron wavefunction is a key component of quantum chemistry investigations
and is indispensable for the practical research of many chemical problems. After more than …
and is indispensable for the practical research of many chemical problems. After more than …
Computation-based regulation of excitonic effects in donor-acceptor covalent organic frameworks for enhanced photocatalysis
The strong excitonic effects widely exist in polymer-semiconductors and the large exciton
binding energy (E b) seriously limits their photocatalysis. Herein, density functional theory …
binding energy (E b) seriously limits their photocatalysis. Herein, density functional theory …
Photocatalytic sacrificial H2 evolution dominated by micropore-confined exciton transfer in hydrogen-bonded organic frameworks
Q Zhou, Y Guo, Y Zhu - Nature Catalysis, 2023 - nature.com
Organic semiconductors are attractive photocatalysts, but their quantum yields are limited by
the transfer of photogenerated charges to the surface. A promising strategy for low-loss …
the transfer of photogenerated charges to the surface. A promising strategy for low-loss …
Phase evolution on the hydrogen adsorption kinetics of NiFe‐based heterogeneous catalysts for efficient water electrolysis
Transition metal layered double hydroxides, especially nickel‐iron layered double hydroxide
(NiFe‐LDH) shows significant advancement as efficient oxygen evolution reaction (OER) …
(NiFe‐LDH) shows significant advancement as efficient oxygen evolution reaction (OER) …
Amorphous type FeOOH modified defective BiVO4 photoanodes for photoelectrochemical water oxidation
X Lu, K Ye, S Zhang, J Zhang, J Yang, Y Huang… - Chemical Engineering …, 2022 - Elsevier
Herein, a new approach of inducing oxygen vacancy in BiVO 4/FeOOH nanostructures is
designed, where metal trichalcogenide is introduced. The strategy involves integration of Bi …
designed, where metal trichalcogenide is introduced. The strategy involves integration of Bi …
TD‐DFT benchmarks: a review
AD Laurent, D Jacquemin - International Journal of Quantum …, 2013 - Wiley Online Library
Time‐Dependent Density Functional Theory (TD‐DFT) has become the most widely‐used
theoretical approach to simulate the optical properties of both organic and inorganic …
theoretical approach to simulate the optical properties of both organic and inorganic …
Fundamental aspects of property tuning in push–pull molecules
F Bureš - Rsc Advances, 2014 - pubs.rsc.org
Property tuning in selected examples of D–π–A molecules has been discussed and
summarized in this review article. The tuning and structure–property relationships have …
summarized in this review article. The tuning and structure–property relationships have …