Advanced Science, EarlyView.Increasing nanocurvature effectively enriches the local electron density of the M–N4 motif, which facilitates electron transfer from the metal center to nitrogen atoms. This electronic behavior intensifies the localization and asymmetric distribution of charge, thereby significantly amplifying the dipole moment and polarizability.
Daohu Sheng +7 more
wiley +1 more source
Ultrafast Spin Dynamics in 2D Fully Compensated Ferrimagnets: A Time-Dependent Ab Initio Study. [PDF]
J Phys Chem LettLi S +5 more
europepmc +1 more source
Epitaxial Growth of p‐Type β‐Ga2O3 Thin Films and Demonstration of a p–n Diode
Advanced Electronic Materials, EarlyView.This study demonstrates p‐type conductivity in β‐Ga2O3 via Te–Mg co‐doping using MOCVD. The films show tunable hole concentrations up to 1.78×1017 cm−3, and a fabricated p–n diode exhibits rectifying behavior. Density functional theory reveals that Te introduces an intermediate band, lowering the Mg acceptor ionization energy and enabling p‐type ...
Chuang Zhang +2 more
wiley +1 more source
Studying the Hemibond: High-Level <i>Ab Initio</i> Calculations on Complexes of Atomic Fluorine with Halogenated Organic Molecules. [PDF]
J Phys Chem ABucher G.
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Degradation Mechanism of Phosphate‐Based Li‐NASICON Conductors in Alkaline Environment
Advanced Energy Materials, Volume 15, Issue 11, March 18, 2025.The presence of water in the cathode of a Li‐air battery shifts reactions to produce LiOH, creating a corrosive, alkaline environment. This study investigates the alkaline stability of the common Li‐NASICON solid‐state conductor chemistries through a systematic experimental study combined with computational modeling to understand the degradation ...
Benjamin X. Lam +3 more
wiley +1 more source
An Ab Initio Study of Aqueous Copper(I) Speciation in the Presence of Chloride. [PDF]
MoleculesWhynot DCM +3 more
europepmc +1 more source
Advancing Energy Materials by In Situ Atomic Scale Methods
Advanced Energy Materials, Volume 15, Issue 11, March 18, 2025.Progress in in situ atomic scale methods leads to an improved understanding of new and advanced energy materials, where a local understanding of complex, inhomogeneous systems or interfaces down to the atomic scale and quantum level is required. Topics from photovoltaics, dissipation losses, phase transitions, and chemical energy conversion are ...
Christian Jooss +21 more
wiley +1 more source
Which <i>ab initio</i> calculation methods describe the charge transfer in ionic liquid vapors? Case study on EMIM-OTF reveals the frontier orbitals and the ionization threshold. [PDF]
RSC AdvKuusik I, Kivimäki A, Kisand V.
europepmc +1 more source
From Materials to Systems: Challenges and Solutions for Fast‐Charge/Discharge Na‐Ion Batteries
Advanced Energy Materials, EarlyView.This review systematically analyzes the key characteristics limiting the fast‐charge/discharge capability of Na‐ion batteries (SIBs) from a multi‐scale perspective encompassing electrode materials, the electrode‐electrolyte interface, and the system. Furthermore, it presents practical solution strategies for the fundamental issues arising at each scale,
Bonyoung Ku +5 more
wiley +1 more source
Specific interactions between fluorinated vitamin-D<sub>3</sub> derivatives and vitamin-D receptor: molecular mechanics and ab initio fragment molecular orbital calculations. [PDF]
J Mol ModelYuguchi M +8 more
europepmc +1 more source