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 …
Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals
In the past 30 years, Kohn–Sham density functional theory has emerged as the most popular
electronic structure method in computational chemistry. To assess the ever-increasing …
electronic structure method in computational chemistry. To assess the ever-increasing …
Iodide‐Induced Fragmentation of Polymerized Hydrophilic Carbon Nitride for High‐Performance Quasi‐Homogeneous Photocatalytic H2O2 Production
Polymeric carbon nitride (PCN) as a class of two‐electron oxygen reduction reaction (2 e−
ORR) photocatalyst has attracted much attention for H2O2 production. However, the low …
ORR) photocatalyst has attracted much attention for H2O2 production. However, the low …
DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science
In this paper, the history, present status, and future of density-functional theory (DFT) is
informally reviewed and discussed by 70 workers in the field, including molecular scientists …
informally reviewed and discussed by 70 workers in the field, including molecular scientists …
Direct Attack and Indirect Transfer Mechanisms Dominated by Reactive Oxygen Species for Photocatalytic H2O2 Production on gC3N4 Possessing Nitrogen …
J Luo, Y Liu, C Fan, L Tang, S Yang, M Liu… - ACS …, 2021 - ACS Publications
It is widely accepted that photogenerated holes are the only driving force for oxidizing an
electron donor to form H+ during photocatalytic H2O2 production (PHP). Here, we use …
electron donor to form H+ during photocatalytic H2O2 production (PHP). Here, we use …
Yellow‐emissive carbon dots with high solid‐state photoluminescence
J Guo, Y Lu, AQ **e, G Li, ZB Liang… - Advanced Functional …, 2022 - Wiley Online Library
Carbon dots (CDs) present an enticing prospect for a variety of optical applications relying
on their high photoluminescence (PL) quantum yield (QY). Herein, the synthesis, optical …
on their high photoluminescence (PL) quantum yield (QY). Herein, the synthesis, optical …
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 …
Rational design of donor-acceptor conjugated polymers with high performance on peroxydisulfate activation for pollutants degradation
Polymeric carbon nitride (PCN) has great potential for peroxydisulfate (PDS) activation but
still challenge due to the sluggish electron-hole pair dissociation and tardy charge transfer …
still challenge due to the sluggish electron-hole pair dissociation and tardy charge transfer …
Luminescence in crystalline organic materials: from molecules to molecular solids
Luminescent small, all‐organic molecules are of tremendous interest in materials and life
science applications. Nevertheless, targeted design requires a basic understanding of the …
science applications. Nevertheless, targeted design requires a basic understanding of the …
Non-adiabatic excited-state molecular dynamics: Theory and applications for modeling photophysics in extended molecular materials
Optically active molecular materials, such as organic conjugated polymers and biological
systems, are characterized by strong coupling between electronic and vibrational degrees of …
systems, are characterized by strong coupling between electronic and vibrational degrees of …