Results 101 to 110 of about 1,238,882 (296)
Advanced Functional Materials, EarlyView.A lead‐free tin‐based hybrid perovskite is designed in which stereochemically active lone‐pair electrons on tin distort the crystal lattice and break its symmetry. Blended into a flexible polymer, the material converts pressure into electricity at milliwatt‐scale power density and continues working far below freezing, powering a commercial wristwatch ...
Majid Haji Bagheri +12 more
wiley +1 more source
DFT Calculation for Adatom Adsorption on Graphene
, 2011 Graphene is well-known to be two-dimensional material made of carbon atoms. Graphene is the basic material to form nanotube, fullerene and graphite. Graphene is a substance that attracts attention not only as parts of the nanocarbons but also for its own interesting electronic and mechanic properties ( T. Ando, A. K. Geim et.al, K.S.
Kengo Nakada, Akira Ishii
openaire +2 more sources
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 +4 more
wiley +1 more source
Polypyridyl transition metal complexes with application in water oxidation catalysis and dye-sensitised solar cells [PDF]
, 2012 This thesis contains complementary synthetic and computational studies of transition metal complexes with polypyridyl ligands for use either as water oxidation catalysts or for application in dye-sensitised solar cells (DSSCs).
Rudd, Jennifer A.
core +1 more source
The Effect of Hydrophilic Headgroup Chemistry on Peptoid‐Directed Mineralization of CaCO3
Advanced Functional Materials, EarlyView.Amphiphilic peptoids alter the pathway and outcome of calcium carbonate crystallization, which progresses through amorphous calcium carbonate (ACC) to vaterite to calcite rhombs in the absence of peptoids. In contrast, amine‐terminated peptoids produce vaterite disks and carboxyl‐terminated peptoids produce calcite mesocrystals.
Biao Jin +5 more
wiley +1 more source
Advanced Functional Materials, EarlyView.Trinuclear iron oxo‐bridged catalytic ensembles stabilized by aspartic‐acid‐derived carbon dots provide an effective platform for alkaline oxygen evolution. Mixed‐valence charge balancing, inner‐sphere charge transport, and work‐function alignment within the N/O‐rich carbon framework promote cooperative Fe‐site chemistry and efficient OER ...
Megha A. Deshmukh +13 more
wiley +1 more source
Raw density functional theory calculations (Turbomole) of monomeric and dimeric species.
openaire +1 more source
On Ethylene Polymerisation with Aluminium and Scandium Complexes: DFT and Post-HF Calculations
, 2004 The performance of Density Functional Theory (DFT) methods in predicting ethylene polymerisation and/or oligomerisation activity in selected aluminium and scandium based complexes was studied using both DFT and post-Hartree-Fock CCSD(T) calculations ...
Meier, R., Koglin, E.
core +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 +7 more
wiley +1 more source
GeS as an Emerging OTS Material: Atomic Structure and Modeling of ON/OFF Switching
Advanced Functional Materials, EarlyView.The structural puzzle of glassy GeS, an advanced memory‐selector material, has finally been disentangled, revealing a patchwork of mixed tetrahedral and trigonal species. Under a high electric field, over‐ and under‐coordinated Ge and S defects, together with three‐membered rings, form an interconnected network associated with localized and extended ...
Andrey Tverjanovich +13 more
wiley +1 more source