Advanced Functional Materials, EarlyView.An advanced F‐doped and ─CN group co‐modified FCCN is developed. Due to the synergistic effects of co‐modification in promoting photogenerated exciton generation, enhancing charge kinetics, expanding active interfacial areas, and optimizing CO2 interfacial reactions, the FCCN photocatalyst demonstrates excellent catalytic performance and high ...
Sheng‐Qi Guo +9 more
wiley +1 more source
Understanding the Mechanism of Triplet-Triplet Energy Transfer in the Photocatalytic [2 + 2] Cycloaddition: Insights From Quantum Chemical Modeling. [PDF]
J Comput ChemLee E, Moon H, Park J, Baik MH.
europepmc +1 more source
Quantum chemical modeling of the reaction path of chorismate mutase based on the experimental substrate/product complex. [PDF]
FEBS Open Bio, 2017 Burschowsky D +3 more
europepmc +1 more source
Quantifying Spin Defect Density in hBN via Raman and Photoluminescence Analysis
Advanced Functional Materials, EarlyView.An all‐optical method is presented for quantifying the density of boron vacancy spin defects in hexagonal boron nitride (hBN). By correlating Raman and photoluminescence signals with irradiation fluence, defect‐induced Raman modes are identified and established an relationship linking optical signatures to absolute defect densities. This enables direct
Atanu Patra +8 more
wiley +1 more source
Inductive or Field Substituent Effect? Quantum Chemical Modeling of Interactions in 1-Monosubstituted Bicyclooctane Derivatives. [PDF]
ACS Omega, 2017 Szatylowicz H, Siodła T, Krygowski TM.
europepmc +1 more source
Quantum Chemical Modeling of Enantioconvergency in Soluble Epoxide Hydrolase
, 2016 Maria E. S. Lind, F. Himo
semanticscholar +1 more source
Wafer‐Scale Synthesis of Mithrene and its Application in UV Photodetectors
Advanced Functional Materials, EarlyView.A controlled tarnishing step on the silver surface precedes the solid‐vapor‐phase chemical transformation into silver phenylselenolate thin films. The approach yields crystals exceeding 1 µm with improved in‐plane orientation. Integration on graphene phototransistors demonstrates high photoresponsivity, positioning mithrene as a promising material for ...
Maryam Mohammadi +8 more
wiley +1 more source
Favipiravir Analogues as Inhibitors of SARS-CoV-2 RNA-Dependent RNA Polymerase, Combined Quantum Chemical Modeling, Quantitative Structure-Property Relationship, and Molecular Docking Study. [PDF]
MoleculesLatosińska M, Latosińska JN.
europepmc +1 more source
Advanced Functional Materials, EarlyView.Vacuum‐based deposition is promising for perovskite solar cells to be successfully commercialized. However, co‐evaporation, the most common vapor phase deposition technique, suffers from very low deposition rates. In this work, we reveal that high deposition rates can lead to carbon flakes depositing into the perovskite absorber layers due to material ...
Thomas Feeney +13 more
wiley +1 more source
Network-Forming Nanoclusters in Binary As-S/Se Glasses: From Ab Initio Quantum Chemical Modeling to Experimental Evidences. [PDF]
Nanoscale Res Lett, 2017 Hyla M.
europepmc +1 more source