Results 121 to 130 of about 7,655,786 (300)

Quantum-chemical calculation of characteristics of electronic structure of solid bodies [PDF]

, 2018
The report presents the main provisions of quantum-chemical calculations using the Hartree-Fock method. The concentration of quantum chemical calculations for materials possessing a crystal lattice is described.
Трифонов, А. Н., Попов, Александр Сергеевич   +1 more
core  

Atomic‐Scale Visualization of Topotactic Resistive Switching in Epitaxial La0.5Sr0.5CoOx Neuromorphic Memristors

Advanced Functional Materials, EarlyView.
Forming‐free epitaxial Pt/La0.5Sr0.5CoOx (LSCO)/La0.5Sr0.5MnO3 (LSMO) memristors exhibit heterogeneous and partially reversible topotactic switching involving brownmillerite (BM)‐, Grenier (GN)‐like‐, and perovskite (PV)‐like configurations. Atomic‐resolution scanning transmission electron microscopy and in situ transmission electron microscopy resolve
Zi‐Qin Hong, Yen‐Jung Chen, Shih‐Chao Chang, Jui‐yuan Chen, Jan‐Chi Yang, Wen‐Wei Wu   +5 more
wiley   +1 more source

Unified Pressure and Field Response Across Distinct Charge‐Order Regimes in Ti‐Doped CsV3Sb5

Advanced Functional Materials, EarlyView.
We microscopically investigate the interplay between charge order and superconductivity in a kagome superconductor across regimes of long‐ and short‐range charge order. Hydrostatic‐pressure and magnetic‐field μSR$\mu{\rm SR}$ measurements reveal remarkably similar superconducting and normal‐state time‐reversal‐symmetry‐breaking responses in both ...
P. Kral, S.S. Islam, Andrea N. Capa Salinas, J.N. Graham, O. Gerguri, A. Doll, J.A. Krieger, T.J. Hicken, G. Simutis, H. Luetkens, R. Khasanov, S.D. Wilson, Z. Guguchia   +12 more
wiley   +1 more source

Streptomycin for corrosion inhibition of mild steel in sulfamic acid: experimental and computational investigations

Materials Research Express
The corrosion inhibition capability of the near-expiry date drug streptomycin (STN) was tested as a green inhibitor for controlling the corrosion of mild steel (MS) in sulfamic acid (NH _2 SO _3 H).
Harshitha V, Padmalatha Rao, Namitha Kedimar, Suma A Rao   +3 more
doaj   +1 more source

Lone‐Pair‐Induced Lattice Distortion in Lead‐Free Hybrid Perovskites for High‐Performance Nanogenerators

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, Asif Abdullah Khan, Md Fahim Al Fattah, Mahmoud Almadhoun, Shamaila Shahzadi, Aixi Pan, Md Soyaeb Hasan, Henry Wu, Arash Aghigh, Bhawna Bhawna, François Légaré, Vivek Maheshwari, Dayan Ban   +12 more
wiley   +1 more source

Reaction‐Time pH Stabilization by Poly(acrylic acid) with Ethanol‐Mediated Growth Control for Efficient Hydrothermal Sb2(S,Se)3 Solar Cells

Advanced Functional Materials, EarlyView.
Poly(acrylic acid) acts as a reaction‐time pH buffer during hydrothermal Sb2(S,Se)3 growth through its COOH/COO‐ equilibrium. When combined with ethanol‐regulated growth, this buffering strategy reduces Sb‐O related surface disorder, improves local electronic uniformity and carrier collection, and increases the champion solar‐cell efficiency to 10.25%,
Juhee Lee, Geumha Lim, Wookyung Jeon, Seongju Park, Jinwoo Chu, Yohan Yoon, William Jo, Byungha Shin   +7 more
wiley   +1 more source

Quantum chemical calculations in the structure analysis of polymers

, 2002
Quantum chemical calculations together with NMR and Raman spectroscopy have been used to elucidate the conformational structure and hydrogen-bonding interations in two synthetic polymer systems: water solutions of elastin-like polypentapeptides and ...
Dybal, Jiří
core  

Quantum chemical calculations on sparfloxacin and boron complexes

, 2019
Density functional theory calculations were performed with M06-2X/6-31 + G(d) to examine the structural and spectral features of sparfloxacin and its boron complexes and to reveal their non-linear optical and biological activities.
Ungordu, Ayhan, Sayin, Koray
core   +1 more source

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

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