Results 141 to 150 of about 12,284 (247)

Transferable neural wavefunctions for solids. [PDF]

Nat Comput Sci
Gerard L, Scherbela M, Sutterud H, Foulkes WMC, Grohs P.   +4 more
europepmc   +1 more source

Enhanced Energy Transfer from a Metal–Organic Framework to a Highly Confined Organic Phosphorescent Dye

Advanced Science, EarlyView.
A phosphorescent dye was designed to fit in a hand‐to‐glove fashion into the 1D‐pore channels of MIL‐68(In). We synthesized MIL‐68(In) as powder and thin films, loaded the dye into the pores with controlled packing, and found that the phosphorescence and quantum yield are enhanced.
Bahram Hosseini Monjezi, Thomas Kasper, Gloria Hong, Changfeng Si, Robert Oestreich, Oliver Weingart, Peter G. Weidler, Christof Wöll, Eli Zysman‐Colman, Christoph Janiak, Stefan Bräse, Klaus Müller‐Buschbaum, Alexander Knebel   +12 more
wiley   +1 more source

Molecular Insights of 7‑Azaindole Drugs and Their Intercalation in the Confined Space of Montmorillonite. [PDF]

ACS Omega
Borrego-Sánchez A, García-Frutos EM, Darder M, Sainz-Díaz CI.   +3 more
europepmc   +1 more source

Balancing Effective Mass and Carrier Mobility via Ga‐Induced Multi‐Band Valley Engineering in GeTe Thermoelectrics

Advanced Science, EarlyView.
Ga doping drives simultaneous convergence of three valence bands and formation of a midgap band in Ge0.94Bi0.06Te, enhancing the Seebeck coefficient without sacrificing carrier mobility. Lattice vibration disorder and multi‐scale defect engineering suppress lattice thermal conductivity, delivering a ZT exceeding 2.1 and enabling efficient lead‐free ...
Jianglong Zhu, Yan Zhong, Xiang An, Huangshui Ma, Jie Zheng, Huagang Xiao, Shiyuan Zhan, Pingan Song, Min Hong, Ran Ang   +9 more
wiley   +1 more source

Bridging the gap between molecules and materials in quantum chemistry with localized active spaces. [PDF]

Nat Commun
King DS, Jangid B, Hermes MR, Gagliardi L.   +3 more
europepmc   +1 more source

Diffusion Characteristics of Ru and Oxygen Vacancies in Ta2O5 for Resistive Random Access Memory Devices: A Density Functional Theory Investigation

Advanced Electronic Materials, EarlyView.
Atomistic analysis of ruthenium (Ru) and oxygen vacancy (OV) diffusion in Ta₂O₅‐based memristors is performed. DFT calculations demonstrate interstitial Ru in Ta₂O₅ has lower diffusion barriers and formation energies than OVs, enhancing mobility and stability.
Md. Sherajul Islam, Sabyasachi Ganguli, J. Joshua Yang, Ajit K Roy   +3 more
wiley   +1 more source

Emergent Spin Fluctuation and Structural Metastability in Self‐Intercalated Cr1+xTe2${\rm Cr}_{1+x}{\rm Te}_2$ Compounds

Advanced Electronic Materials, EarlyView.
Metastable superstructure and emergent spin fluctuation in self‐intercalated Cr1+xTe2${\rm Cr}_{1+x}{\rm Te}_2$ ABSTRACT Intercalated van der Waals (vdW) magnetic materials host unique magnetic properties due to the interplay of competing interlayer and intralayer exchange couplings, which depend on the intercalant concentration within the van der ...
Clayton Conner, Ali Sarikhani, Theo Volz, Mathew Pollard, Mitchel Vaninger, Xiaoqing He, Steven Kelley, Jacob Cook, Avinash Sah, John Clark, Hunter Lucker, Cheng Zhang, Paul Miceli, Yew San Hor, Xiaoqian Zhang, Guang Bian   +15 more
wiley   +1 more source

Exciton-Defect Interaction and Optical Properties from a First-Principles T-Matrix Approach. [PDF]

Nano Lett
Chan YH, Haber JB, Naik MH, Qiu DY, da Jornada FH.   +4 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, Hanzhao Song, Chee Keong Tan   +2 more
wiley   +1 more source

European supercell thunderstorms-A prevalent current threat and an increasing future hazard. [PDF]

Sci Adv
Feldmann M, Blanc M, Brennan KP, Thurnherr I, Velasquez P, Martius O, Schär C.   +6 more
europepmc   +1 more source