Results 141 to 150 of about 458,655 (311)
Advanced Functional Materials, EarlyView.This study uncovers the unexplored role of intermolecular interactions in multiphoton absorption in coordination polymers. By analyzing [Zn2tpda(DMA)2(DMF)0.3], it shows how the electronic coupling of the chromophores and confinement in the MOF enhance two‐and three‐photon absorption.
Simon Nicolas Deger +11 more
wiley +1 more source
Advanced Functional Materials, EarlyView.This work explores Li‐substituted P2 layered oxides for Na‐ion batteries by crystallographic and electrochemical studies. The effect of lithium on superstructure orderings, on phase transitions during synthesis and electrochemical cycling and on the interplay of O‐ versus TM‐redox is revealed via various advanced techniques, including semi‐simultaneous
Mingfeng Xu +5 more
wiley +1 more source
Unveiling the Synthesis of Spirocyclic, Tricyclic and Bicyclic Triazolooxazines From Intramolecular [3+2] Azide-alkyne Cycloadditions With a Molecular Electron Density Theory Perspective [PDF]
, 2021 Nivedita Acharjee +2 more
openalex +1 more source
Advanced Functional Materials, EarlyView.Metal‐tetracene dimeric complexes are synthesized through the pyridyl coordination to either Pt(II) or Pd(II). Photophysical properties are systematically compared as a function of the metal using steady‐state and time‐resolved spectroscopy. The Pt(II) dimer exhibits efficient intramolecular singlet fission and subsequent intramolecular up‐conversion ...
Yifan Bo +4 more
wiley +1 more source
A Molecular Electron Density Theory Study of the [3+2] Cycloaddition Reaction of Pseudo(mono)radical Azomethine Ylides with Phenyl Vinyl Sulphone [PDF]
, 2022 Mar Ríos‐Gutiérrez +2 more
openalex +2 more sources
Electron Transfer At Metal/Molecule Interface
Ibn Al-Haitham Journal for Pure and Applied Sciences, 2017 Theoretically description of the electron transfer of the electron transfer of met/mol has been investigated in this work according to the quantum theory.
Hadi J. M. Al-Agealy, Mohammed Z. Fadhil
doaj
Quantum Emitters in Hexagonal Boron Nitride: Principles, Engineering and Applications
Advanced Functional Materials, EarlyView.Quantum emitters in hexagonal boron nitride have emerged as a promising candidate for quantum information science. This review examines the fundamentals of these quantum emitters, including their level structures, defect engineering, and their possible chemical structures.
Thi Ngoc Anh Mai +8 more
wiley +1 more source
Big Data meets Quantum Chemistry Approximations: The $\Delta$-Machine Learning Approach
, 2015 Chemically accurate and comprehensive studies of the virtual space of all possible molecules are severely limited by the computational cost of quantum chemistry.
Dral, Pavlo O. +3 more
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