Results 101 to 110 of about 258,611 (317)

Constant inner potential DFT for modelling electrochemical systems under constant potential and bias

, 2023
Electrochemical interfaces and reactions play a decisive role in \textit{e.g.} clean energy conversion but understanding their complex chemistry remains an outstanding challenge.
Tongwei, Wu, Marko, Melander, Karoliina, Honkala   +2 more
core   +1 more source

Dipole‐Engineered Conductive Additives for Ultrastable Interphase Evolution in High‐Areal‐Capacity Silicon Anodes

Advanced Functional Materials, EarlyView.
In the work reported herein, dipole‐engineered sulfonated carbon nanofibers enable conductive additives to actively regulate interphase formation in silicon anodes. Polar sulfonyl groups guide electrolyte decomposition to form a compact LiF‐rich interphase while promoting robust integration with silicon.
Song Kyu Kang, Hyeonju Kim, Jeongbin Cho, Minseon Park, Taehun Kim, Seonghun Sin, Won Bae Kim   +6 more
wiley   +1 more source

Physical properties of ternary chloro-perovskites KTCl3 (T = Ge, Al) for optoelectronic applications

Open Physics
This 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, Almalki Wafa Mohammed, Rahman Nasir, Husain Mudasser, Hussien Mohamed, Tirth Vineet, Abualnaja Khamael M., Khan Abid Ali, Ullah Amir, Khan Rajwali, Khan Aurangzeb   +10 more
doaj   +1 more source

In Vitro and In Silico Antioxidant Activity of Novel Peptides Prepared from Paeonia Ostii ‘Feng Dan’ Hydrolysate

Antioxidants, 2019
Antioxidant peptides derived from natural products have superior performance and broader application prospects. In this study, five novel antioxidant peptides were prepared from Paeonia ostii (P.
Min Wang, Cong Li, Haoyu Li, Zibo Wu, Bang Chen, Yibo Lei, Yehua Shen   +6 more
doaj   +1 more source

Backbone‐Controlled Ion‐Side Chain Accessibility in Conjugated Polymers for Organic Electrochemical Synaptic Transistors

Advanced Functional Materials, EarlyView.
Backbone modulation in glycolated conjugated polymers governs ion accessibility to side chains, strengthes anion adsorption, and suppresses back‐diffusion. As the number of thiophene units increases, structural reorganization, retention, and synaptic plasticity are enhanced, leading to improved neuromorphic performance in electrolyte‐gated organic ...
Junho Sung, Sein Chung, Byeongjun Jeon, Donghwa Lee, Myungjin An, Jiyeong Shin, Yoohyeon Jang, Donghoo Won, Changduk Yang, Bumjoon Seo, Eunho Lee   +10 more
wiley   +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, Pornsawan Sikam, Pairot Moontragoon, Prasit Thongbai, Thanayut Kaewmaraya, Zoran Ikonic   +5 more
doaj  

Investigate the electrical and thermoelectric properties of M@C60 where (M=Co, Ni): A DFT study [PDF]

مجلة جامعة الانبار للعلوم الصرفة
Density 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

Self‐Adaptive Anhydrous Passivation Mitigates Open‐Circuit Voltage Loss in Pb‐Sn Mixed Perovskite Solar Cells

Advanced Functional Materials, EarlyView.
In this report, a self‐adaptive anhydrous passivation strategy is introduced by incorporating trimellitic anhydride (TMAH) into the perovskite precursor. In situ hydrolysis of TMAH yields trimellitic acid (TMA); ‐C═O/‐COO− groups of TMAH/TMA form a chelate with undercoordinated Pb2+/Sn2+, regulate nucleation, promote (100) orientation, passivate ...
Md. Ataur Rahman, Md. Abdul Karim, Md. Emrul Kayesh, Siliang Cao, Shamim Ahmmed, Kiyoto Matsuishi, Ashraful Islam   +6 more
wiley   +1 more source

Resolving the Cu(bdc) Conundrum: Identifying Non‐Porous Packing of Prototypical Coordination‐Network Thin Films Combining Advanced Diffraction Techniques and Computational Modelling

Advanced Functional Materials, EarlyView.
Solution‐processed Cu(bdc) forms prototypical MOF thin films for which a multitude of not fully satisfactory structural models have been suggested. Combining rotating grazing‐incidence diffraction and X‐ray reflectivity on two complementary samples with density‐functional theory, we first discard the previously suggested models and then identify a non ...
Narges Taghizade, Mario Fratschko, Robbin Steentjes, Mercedes Linares‐Moreau, Paolo Falcaro, Christof Wöll, Roland Resel, Egbert Zojer   +7 more
wiley   +1 more source

GC-MS, DFT, LOL, ELF, NCI-RDG, kinetic energy, reactivity, stability, topological molecular descriptors evaluation on 2-propanone, 1-hydroxy-, Isopropyl alcohol and Glycerin: For NLO application

615-631The present article provides spectroscopic technique gas chromatography-mass spectrometry (GC-MS) and density functional theory (DFT) analysis to the examined molecular structure of these three compounds namely 2-Propanone, 1-hydroxy-, Isopropyl
Raaza, A, Anbarasu, M, Kandan, P, Dhanalakshmi, E, Rajesh, P, Prabhaharan, M   +5 more
core   +1 more source