Catenane Structures of Homoleptic Thioglycolic Acid-Protected Gold Nanoclusters Evidenced by Ion Mobility-Mass Spectrometry and DFT Calculations [PDF]
, 2019 Clothilde Comby‐Zerbino +6 more
openalex +1 more source
MOFs and COFs in Electronics: Bridging the Gap between Intrinsic Properties and Measured Performance
Advanced Functional Materials, EarlyView.Metal‐organic frameworks (MOFs) and covalent organic frameworks (COFs) hold promise for advanced electronics. However, discrepancies in reported electrical conductivities highlight the importance of measurement methodologies. This review explores intrinsic charge transport mechanisms and extrinsic factors influencing performance, and critically ...
Jonas F. Pöhls, R. Thomas Weitz
wiley +1 more source
New Insights into the Transition Temperature of Gypsum to Anhydrite Based on DFT Calculations of Thermodynamic Properties. [PDF]
ACS OmegaCheng H, Hai Q, Ma X, Du Y.
europepmc +1 more source
Defects Dynamic in Photo‐Excited CeO2 and their Influence on CO2 Photoreduction
Advanced Functional Materials, EarlyView.X‐ray photoelectron spectroscopy study under light excitation is presented to track the defect dynamic (Ce4+ to Ce3+) in CeO2. Surface enhanced Raman spectroscopy confirmed the key role of Ce3+ states in controlling charge and energy transfer across the CeO2‐dye molecule interface.
Rambabu Yalavarthi +3 more
wiley +1 more source
Bridging Between Japan-Originated Inorganic Chemistry Theories and the Latest DFT Calculations. [PDF]
MoleculesAkitsu T.
europepmc +1 more source
Tunable optical properties and DFT calculations of RE3+ codoped LaBO3 phosphors
, 2019 Özde Ceren Hızal +3 more
openalex +2 more sources
Highly Selective Toward HER or CO2RR by Regulating Cu Single and Dual Atoms on g‐C3N4
Advanced Functional Materials, EarlyView.This systematic study provides insights into the design of electrocatalysts for hydrogen evolution reaction (HER) and carbon dioxide reduction (CO2RR). It serves as a useful guide for tuning catalyst architecture toward efficient multifunctional performance by varying synthetic parameters, demonstrating the impact of copper (Cu) species ranging from ...
Wan‐Ting Chen +9 more
wiley +1 more source
Computational identification of novel SIRT4 inhibitors for diabetic nephropathy using pharmacophore modeling, molecular simulations, and DFT calculations. [PDF]
PLoS OneHe W, Chen J.
europepmc +1 more source
Advanced Functional Materials, EarlyView.This review summarizes recent advances in closed‐cell in situ TEM strategies for accurate determination of the activity and stability of single‐atom catalyst systems during operation. Operando conditions causing dynamic changes of SAC systems are highlighted and we explain why ensemble average‐based optical techniques may benefit from the technological
Martin Ek +4 more
wiley +1 more source