Results 101 to 110 of about 305,085 (308)
DFT-Based Global Optimization of Sub-nanometer Ni–Pd Clusters
, 2019 The Mexican enhanced genetic algorithm has been used to study the structural and energetic properties of Pd, Ni, and Ni–Pd nanocluster structures with 3–10 atoms.
Alejandra Granja-DelRío (6817109) +2 more
core +1 more source
, 2010 Copyright @ 2010, Taylor & Francis Group. This material is posted on this site with the permission of the publishers.This chapter on driving offences will largely follow the template of earlier chapters except that owing to their vast number, a limited ...
Corbett, C
core +2 more sources
Physical properties of ternary chloro-perovskites KTCl3 (T = Ge, Al) for optoelectronic applications
Open PhysicsThis study uses density functional theory to investigate various properties of ternary chloro-perovskites, KTCl3 (T = Ge or Al). Both compounds have a cubic structure with lattice parameters of 5.159 Å for KAlCl3 and 5.378 Å for KGeCl3.
Tahir Muhammad +10 more
doaj +1 more source
The study of optical and colossal dielectric properties of (Cu, Ga)-doped ZnO nanoparticles
Engineering and Applied Science Research, 2021 In this work, we have studied optical and dielectric properties of (Ga, Cu)-doped ZnO nanoparticles in both theoretical and experimental aspects. In an experimental approach, we have synthesized ZnO, Ga-doped ZnO, Cu-doped ZnO, and (Ga, Cu)-codoped ZnO ...
Theeranuch Nachaithong +5 more
doaj
Investigate the electrical and thermoelectric properties of M@C60 where (M=Co, Ni): A DFT study [PDF]
مجلة جامعة الانبار للعلوم الصرفةDensity functional theory combined with nonequivalent greens function was carried out to study the M@C60 single-molecule junctions between two gold electrodes, where M=Co and Ni.
Anhar alfahdawi, Alaa Al-Jobory
doaj +1 more source
High‐Throughput Discovery of Quantum Frustrated Materials
Advanced Functional Materials, EarlyView.Physics‐guided discovery of frustrated kagome and triangular magnets. ABSTRACT Geometrical frustration provides a fertile platform for realizing exotic quantum phases such as spin liquids, yet, the predictive identification of frustrated magnets remains limited.
Byeong‐Hyeon Jeong +4 more
wiley +1 more source
Advanced Functional Materials, EarlyView.Carbon dots‐supported single‐atom catalysts provide a model platform for uncovering how coordination interactions regulate catalytic reactivity. Thiol binding at Ru‒N4 centers reshapes the reaction energy landscape of H2O2 activation, dynamically modulating ROS‐generation pathways through electronic‐structure perturbation.
Yihong Chen +11 more
wiley +1 more source
Advanced Functional Materials, EarlyView.A gradient‐engineered all‐paper sensor is fabricated by integrating MXene and in situ grown AgNPs within hierarchical cellulose networks. The device breaks the sensitivity–detection range trade‐off through cascaded conductive pathways, enabling ultrahigh pressure sensitivity, humidity–pressure decoupled dual‐mode sensing, and outstanding EMI shielding,
Ao Li +7 more
wiley +1 more source
Cogent Engineering, 2018 Various experimental and theoretical methods have been employed to study the effectiveness of two pyrazoline derivatives namely, 2-(4-(5-(p-tolyl)-4,5-dihydro-1H-pyrazol-3-yl)phenoxy)acetic acid (P1) and 2-(4-(5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3 ...
Hassane Lgaz +5 more
doaj +1 more source
Advanced Functional Materials, EarlyView.Local polar frustration is engineered to stabilize an ergodic relaxer through nanoscale multiphase coexistence, suppressing long‐range ferroelectric order while preserving high polarization. This strategy delivers ultrahigh low‐field normalized energy density (Wa >0.020 mC cm−2), exceptional thermal stability, and a transferable design principle for ...
Hareem Zubairi +9 more
wiley +1 more source