Results 71 to 80 of about 41,596 (260)

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

Charge Density Analysis of Actinide Compounds from the Quantum Theory of Atoms in Molecules and Crystals. [PDF]

J Phys Chem Lett, 2021
Cossard A, Desmarais JK, Casassa S, Gatti C, Erba A.   +4 more
europepmc   +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, Jörg C. Neuefeind, Chris J. Benmore, Daniele Fontanari, Anton Sokolov, Maxim Khomenko, Shinji Kohara, Aleksei Bytchkov, Takeshi Usuki, Maria Bokova, Mohammad Kassem, Pascal Masselin, Mariana Milochova, Eugene Bychkov   +13 more
wiley   +1 more source

High methane storage capacity of porous carbon nitride fullerenes decorated with transition metals: A DFT investigation

Results in Chemistry
This investigation employs DFT calculations to examine the potential of transition metal-decorated porous carbon nitride fullerenes CH4 storage. Ab initio molecular dynamics simulations confirm the structural stability of the decorated fullerenes.
Mehdi D. Esrafili
doaj   +1 more source

Multiscale quantum-defect theory and its application to atomic spectrum

New Journal of Physics, 2016
We present a multiscale quantum-defect theory based on the first analytic solution for a two-scale long range potential consisting of a Coulomb potential and a polarization potential.
Haixiang Fu, Mingzhe Li, Meng Khoon Tey, Li You, Bo Gao   +4 more
doaj   +1 more source

Rational Control of Antibody Orientation for Enhancing Sensitivity and Specificity in Lateral Flow Immunoassays With Clinical Validation

Advanced Healthcare Materials, EarlyView.
Systematic investigation of antibody orientation strategies in lateral flow immunoassays reveals that a para‐substituted (aminomethyl)phenylboronic acid mediated probe (P‐6) combined with a biotin‐streptavidin test‐line modification achieves a synergistic 14‐ to 19‐fold sensitivity gain over conventional conjugation. Furthermore, multiplexed detection,
Pin‐Hao Wang, Shunmuga Nathan Shunmuga Nainar, Bing‐Han Zhuang, Shun‐Mao Yang, Hong‐Cheu Lin, Yang‐Hsiang Chan   +5 more
wiley   +1 more source

Bioinspired Adaptive Sensors: A Review on Current Developments in Theory and Application

Advanced Materials, EarlyView.
This review comprehensively summarizes the recent progress in the design and fabrication of sensory‐adaptation‐inspired devices and highlights their valuable applications in electronic skin, wearable electronics, and machine vision. The existing challenges and future directions are addressed in aspects such as device performance optimization ...
Guodong Gong, You Zhou, Qingxiu Li, Wenyu Zhao, Sunyingyue Geng, Hangfei Li, Yan‐Bing Leng, Shirui Zhu, Guanglong Ding, Yongbiao Zhai, Ziyu Lv, Ye Zhou, Su‐Ting Han   +12 more
wiley   +1 more source

Beyond Presumptions: Toward Mechanistic Clarity in Metal‐Free Carbon Catalysts for Electrochemical H2O2 Production via Data Science

Advanced Materials, EarlyView.
Metal‐free carbon catalysts enable the sustainable synthesis of hydrogen peroxide via two‐electron oxygen reduction; however, active site complexity continues to hinder reliable interpretation. This review critiques correlation‐based approaches and highlights the importance of orthogonal experimental designs, standardized catalyst passports ...
Dayu Zhu, Hsi‐wen Wu, Xiao Wang, Jie Zhang   +3 more
wiley   +1 more source

Energetic Offset in Organic Solar Cells‐ Importance, Confusion and Outlook

Advanced Materials, EarlyView.
Energetic offsets in organic solar cells (OSCs) remain a subject of debate due to measurement‐ and lab‐dependent discrepancies. This Perspective clarifies the physical origins of these variations and identifies temperature‐dependent electro‐optical methods as a reliable approach to obtain consistent offset values.
Nakul Jain, Xian'e Li, Mats Fahlman, Olle Inganäs, Koen Vandewal, Feng Gao   +5 more
wiley   +1 more source

Equilibrium Structures of Propane and 2,2-Difluoropropane and Comparison with Other Two-Top Molecules

Molecules
The Born–Oppenheimer ab initio equilibrium structures of propane (CH3)2CH2 and 2,2-difluoropropane (CH3)2CF2 were computed at the CCSD(T) level of theory using a basis set of quadruple zeta quality.
Jean Demaison, Natalja Vogt, Agnès Perrin   +2 more
doaj   +1 more source