Results 191 to 200 of about 1,180,755 (291)

Pressure-induced mechanically, thermodynamically and structurally stable half-metallic ferromagnetic NiSc₂X₄ (X = S and Se) spinels for spintronic applications: DFT-calculations. [PDF]

RSC Adv
Khan MA, Ahsan F, Niaz S, Al-Buriahi MS, Farhan NM, Alkahtani R, Mumtaz S.   +6 more
europepmc   +1 more source

Engineering the Assembly Freedom of Donor–Acceptor Type Self‐Assembled Monolayers Toward Efficient and Stable Flexible Perovskite Photovoltaics

Advanced Materials, EarlyView.
Assembly freedom engineering breaks the vertical alignment constraint of donor–acceptor self‐assembled monolayers, tuning their assembly freedom to achieve quasi‐random molecular orientation. This strategy simultaneously boosts interfacial charge transport and mechanical robustness, enabling high‐efficiency and mechanically stable flexible perovskite ...
Biao Zhou, Guosen Zhang, Hao Wang, Juntao Zhao, Ruijia Zhang, Hong Zhang, Mingwei An, Yue Wang, Yang Wang, Wallace C. H. Choy   +9 more
wiley   +1 more source

Exploring imidazo[1,2-a]pyridine hybrids in cancer therapy: ADMET profiling, molecular docking, MD simulations and DFT calculations. [PDF]

Sci Rep
Shah D, Nagani A, Shah M, Patel A.
europepmc   +1 more source

Closed‐Loop Solid‐State Synthesis Planning for Materials Discovery With Large Language Models

Advanced Materials, EarlyView.
Leveraging literature data, we build a large‐language‐model‐driven workflow that extracts synthesis steps from 4407 papers, retrieves similar precedents, and generates candidate solid‐state synthesis recipes. The system benchmarks against ground‐truth and then operates in a closed loop with experiments to synthesize oxy‐selenide electrolyte materials ...
Dong Won Jeon, Dong Hwi Kim, Taeyang Jeon, Joo Yeong Na, Heegyu Kim, Hyunsouk Cho, Dae Soo Jung, Ju Li, Jin‐Sung Park, Sung Beom Cho   +9 more
wiley   +1 more source

Solvatochromic, spectroscopic, DFT calculations, antimicrobial and docking studies of new Fe(III), Co(II), and Ni(II) chelates containing 1,2,4-triazine. [PDF]

Sci Rep
Abdelrhman EM, Samy F, Adly OMI, Boshra M, Eid MF, Salah N.   +5 more
europepmc   +1 more source

Specific Position of Halogen in Crystalline TADF Scintillators Enables Efficient Triplet Harvesting Through Vibrational Modulation of Spin–Orbit Coupling

Advanced Materials, EarlyView.
Specific ortho‐halogenation transforms crystalline TADF emitters into efficient organic scintillators. Fluorine reduces the effective singlet–triplet separation, while chlorine combines near‐degenerate excited states with vibrational modulation of spin–orbit coupling.
Illia E. Serdiuk, Michał Mońka, Artur Sikorski, Konrad J. Drozdowski, Mohanad S. Eid, Krzysztof Wisniewski, Damian Trzybiński, Marcin E. Witkowski, Winicjusz Drozdowski   +8 more
wiley   +1 more source

Investigation of Acoramidis-based ionic liquids as potential stabilizers of transthyretin using DFT calculations, molecular docking, and ADMET studies. [PDF]

Sci Rep
Mostaghni F, Mahani NM.
europepmc   +1 more source

Sustainable and Multifunctional Natural Macromolecular Polymers for Aqueous Zn Metal Batteries

Advanced Materials, EarlyView.
We comprehensively review the structure‐function relationships and regulatory mechanism of natural macromolecular polymers in stabilizing zinc anodes at the microscopic and mesoscopic scales. The interactions among polymer structures, optimization strategies, and regulatory mechanisms are discussed systematically summarizing recent related research ...
Yunuo Shi, Bo Jiang, Jingcheng Zhang, Xiaodong Shao, Peixun Xiong, Lutong Shan, Shengyang Huang, Mengfang Liang, Mengyao Chang, Fangyan Liu, Wenwu Li, Baoyu Xia, Wei Ji, Ho Seok Park   +13 more
wiley   +1 more source

Analysis of Two New Flavonoid Glycosides From <i>Zanha golungensis</i> Hiern With COX Inhibition Activity: Structural Elucidation, DFT Calculations, In Vitro and Molecular Docking Assessment. [PDF]

Anal Sci Adv
Zeuikena J, Feunaing RT, Tamfu AN, Gbaweng AJY, Henoumont C, Laurent S, Anouar EH, Talla E.   +7 more
europepmc   +1 more source

Electrolyte Design for Fast‐Charging Lithium‐Based Batteries

Advanced Materials, EarlyView.
A decade of progress in fast‐charging electrolytes for lithium batteries is reviewed. Electrolyte design strategies spanning solvents, salts, additives, and advanced systems, such as localized high‐concentration electrolytes (LHCEs), are summarized. Advanced diagnostic tools for lithium plating and interphase chemistry are discussed, with perspectives ...
Chen Liu, Zehao Cui, Arumugam Manthiram
wiley   +1 more source