Advanced Functional Materials, EarlyView.This study investigates H4TBAPy‐based metal–organic frameworks (MOFs) ‐ NU‐1000, NU‐901, SrTBAPy, and BaTBAPy ‐ for multiphoton absorption (MPA) performance. It observes topology‐dependent variations in the 2PA cross‐section, with BaTBAPy exhibiting the highest activity.
Simon N. Deger +10 more
wiley +1 more source
The Stability Prediction and Epitaxial Growth of Boron Nitride Nanodots on Different Substrates
MoleculesBoron nitride (BN) is a wide-bandgap material for various applications in modern nanotechnologies. In the technology of material science, computational calculations are prerequisites for experimental works, enabling precise property prediction and ...
Muhamad Jalu Purnomo +4 more
doaj +1 more source
ICT and AIE Characteristics Two Cyano-Functionalized Probes and Their Photophysical Properties, DFT Calculations, Cytotoxicity, and Cell Imaging Applications [PDF]
, 2020 Arup Tarai +8 more
openalex +1 more source
Selective Benzene Capture by Metal‐Organic Frameworks
Advanced Functional Materials, EarlyView.Metal‐organic frameworks (MOFs) hold significant potential for capturing benzene from air emissions and hydrocarbon mixtures in liquid phases. This capability stems from their precisely engineered structures, versatile chemistries, and diverse binding interactions.
Zongsu Han +4 more
wiley +1 more source
Advanced Functional Materials, EarlyView.Zinc(II) coordination complexes with tunable aryloxy‐imine ligands exhibit controllable supramolecular self‐assembly into hierarchical fibrous structures. Coordination‐driven stacking, not π–π interactions, enables gelation, dynamic assembly/disassembly, and enhanced nanomechanical properties.
Merlin R. Stühler +10 more
wiley +1 more source
DFT calculations of the neighboring groups effects on cheletropic reaction of 2,5-Dihydrothiophene sulfone [PDF]
, 2018 Zahra Javanshir +2 more
openalex +1 more source
Defect Analysis of the β– to γ–Ga2O3 Phase Transition
Advanced Functional Materials, EarlyView.The role of defects at all the relevant stages of the β$\beta$‐ to γ$\gamma$‐Ga2O3 polymorph transition is investigated using a multi method approach. The positron annihilation spectroscopy based results show that the defect density decreases after the transition, and that changes in defect configuration within the γ phase occur with increasing ...
Umutcan Bektas +9 more
wiley +1 more source
Synthesis, Characterization and DFT Calculation of Naphthalene-Based Crystal Structure with Pyridylimine-Binding Units [PDF]
, 2023 Babak Mirtamizdoust +4 more
openalex +1 more source
Modulating Electrochemical CO2 Reduction Pathways via Interfacial Electric Field
Advanced Functional Materials, EarlyView.Engineering interfacial electric fields in Cu/ITO electrodes enables precise control of CO2 reduction pathways. Charge transfer from Cu to ITO generates positively charged Cu species that steer selectivity from ethylene toward methane. This work demonstrates how interfacial electric‐field modulation can direct reaction intermediates and transform ...
Mahdi Salehi +7 more
wiley +1 more source
Higher-order equivariant neural networks for charge density prediction in materials
npj Computational MaterialsThe calculation of electron density distribution using density functional theory (DFT) in materials and molecules is central to the study of their quantum and macro-scale properties, yet accurate and efficient calculation remains a long-standing ...
Teddy Koker +4 more
doaj +1 more source