Results 141 to 150 of about 7,558,016 (299)

Defect‐Mediated Inelastic Light Scattering by Infrared Phonons in Hexagonal Boron Nitride

Advanced Functional Materials, EarlyView.
Optically active defects in hexagonal boron nitride enable inelastic stimulated light scattering mediated by infrared‐active phonons, relaxing conventional Raman selection rules. Defect engineering enhances the Stokes‐conversion process and activates both TO‐ and LO‐phonon scattering channels.
Prabhdeep Singh, Bharti Garg, Maximilian Black, Masoud Taleb, Nahid Talebi   +4 more
wiley   +1 more source

Quantum chemical investigation of geometry and stability of silicon-phosphorous clusters SinPm+(n plus m=5)

, 2002
On the basis of the relative experiment, the possible geometrical structures and relative stability of silicon-phosphorous clusters SinPm+ (n + m = 5) are explored by means of density functional theory (DFT) quantum chemical calculations (B3LYP/6- 31G ...
Feng, JK, Gao, Z, Kong, FA, Wang, SF, Sun, CC   +4 more
core  

Role of Structural Disorder on Phonon Transport and Thermal Conductivity in Li6PS5Br

Advanced Functional Materials, EarlyView.
Solid electrolytes are fast ion and slow heat conductors. Although both transport properties are governed by lattice dynamics and atomic structure, their interplay remains poorly understood. Here, we study this interrelation in anion‐ordered and disordered Li6PS5Br.
Lukas Ketter, Ryoma Sasaki, Kyra Strotmann, Wolfgang G. Zeier, Yoshitaka Tateyama   +4 more
wiley   +1 more source

Quantum chemical calculations for reaction prediction in the development of synthetic methodologies. [PDF]

Chem Sci, 2023
Hayashi H, Maeda S, Mita T.
europepmc   +1 more source

Quantum chemical investigation of silicon-sulfur clusters [(SiS2)(n)S](-) (n=1-4)

, 2001
The possible geometrical structures and relative stability of silicon-sulfur clusters [(SiS2)(n)S](-)(n=1-4) are explored by means of density functional theory (DFT) quantum chemical calculations (B3LYP / 6-31 + G*). The effects of polarization functions
Feng, JK, Gao, Z, Liu, P, Kong, FA, Wang, SF, Sun, CC   +5 more
core  

Managing Charge Transport and Exciton Generation for Highly Efficient, Bright, and Stable Near‐Infrared Organic Radical Light‐Emitting Diodes

Advanced Functional Materials, EarlyView.
High‐performing near‐infrared (NIR) organic light‐emitting diodes are demonstrated using an efficient and stable 800 nm‐emissive organic radical and a thermally activated delayed fluorescence (TADF) host. TADF‐assisted exciton generation combined with improved charge transport enables high external quantum efficiency (>8%), high radiance (>70,000 mW sr−
Hwan‐Hee Cho, Min‐Hsuan Chang, Yi‐Syun Chen, Tetsuro Kusamoto, Emrys W. Evans, Yuh‐Renn Wu, Richard H. Friend   +6 more
wiley   +1 more source

Dynamic Observation of Lacy Pattern Formation in a Bone Tissue Model Using Liquid Phase Scanning Transmission Electron Microscopy

Advanced Functional Materials, EarlyView.
Here, we establish a low‐dose liquid‐phase electron microscopy workflow for real‐time observation of biological processes in hydrated conditions. Beam damage is reduced by imaging only 20% of the pixels and reconstructing the complete image using an inpainting algorithm.
Luco Rutten, Avital Wagner, Rona Roverts, Luco Buise, Ben Joosten, Anat Akiva, Elena Macías‐Sánchez, Nico Sommerdijk   +7 more
wiley   +1 more source

Unexpected Asymmetric Mn‐Sb Site Mixing and Reentrant Spin‐Glass State of MnSb2Te4

Advanced Functional Materials, EarlyView.
MnSb2Te4 is an intrinsic magnetic topological insulator. Its properties are extraordinarily sensitive to tiny defects, making structural studies essential for understanding how magnetism and topology work together. This work shows that Mn can be unevenly distributed within the crystal and how that disorder is linked to a newly reported spin‐glass state
Gustavo Chavez Ponce de Leon, Ahmad Dibajeh, Gert ten Brink, Majid Ahmadi, Suyang Sun, Wei Zhang, Bart Jan Kooi, George Palasantzas   +7 more
wiley   +1 more source

Noncatalytic Reductive Deiodination of Thyroid Hormones. Electrochemistry and Quantum Chemical Calculations

ChemElectroChem
Noncatalytic processes may occur spontaneously leading often to undesired products. Electrochemical measurements provide data for thermodynamic calculations.
Prof. Piotr P. Romańczyk, Dr. Stefan S. Kurek   +1 more
doaj   +1 more source

Nanoamphizymes: Self‐Assembled Amphiphilic Enzymatic Nanomaterials for High‐Performance Biocatalysis and Biosensing

Advanced Functional Materials, EarlyView.
An amphiphilic GOx nanoamphizyme was constructed by covalently introducing hydrophobic PPNI linkers onto GOx, enabling spontaneous self‐assembly into tunable nanoparticles. Mild crosslinking further stabilized the assemblies and enhanced catalytic performance and stability.
Yuan‐Hao Hsiao, Rajan Deepan Chakravarthy, Po‐Hsiang Chen, Abdelreheem Abdelfatah Saddik, Hsin‐Chieh Lin   +4 more
wiley   +1 more source