Results 181 to 190 of about 1,238,882 (296)

Development of new quinoline-triazole based hybrids: synthesis, nano-encapsulation, DFT calculations, and evaluation of antidiabetic and antioxidant activity. [PDF]

RSC Adv
Elhalmoushy FM, Abd Al Moaty MN, Hegazy AS, Soliman SM, Sherif M, Ghareeb DA, Hagar M, Fouad MA.   +7 more
europepmc   +1 more source

High‐Mobility Chalcogenophene‐Engineered Diketopyrrolopyrrole Mixed Ionic‐Electronic Conductors With Doping Tolerance for Low‐Power Organic Electrochemical Transistors

Advanced Materials, EarlyView.
Chalcogen substitution emerges as a powerful strategy for designing high‐performance OMIECs. In aliphatic–glycol side chain diketopyrrolopyrrole polymers, biselenophene incorporation promotes a planar, polarizable, and doping‐tolerant quinoidal framework, enabling PDPP‐4EG‐Se2 to combine high hole mobility, large µC*, enhanced operational stability ...
Shinbee Oh, Tae Hoon Kim, Dahyun Jeong, Ji Hwan Kim, Seungjin Lee, Tan Ngoc‐Lan Phan, Alexander Tipan‐Quishpe, Myung‐Han Yoon, Keehoon Kang, Bumjoon J. Kim   +9 more
wiley   +1 more source

Evaluation of the electronic, optical, thermoelectrical and magnetic properties of manganite perovskites <i>via</i> DFT calculations and critical exponent analysis. [PDF]

RSC Adv
Karoui L, Mabrouki AE, Mnasri T, Bajorek A, Smari M.   +4 more
europepmc   +1 more source

1T‐to‐2H Phase Evolution During Epitaxial Growth of Transition Metal Dichalcogenides

Advanced Materials, EarlyView.
During MOCVD growth of MoS2 and WSe2, a transient metallic 1T phase emerges in early, edge‐rich, chalcogen‐deficient domains and declines as the films ultimately coalesce as 2H material. Together, experiments and ReaxFF simulations link domain size, edge stoichiometry, and vacancies to this evolution.
Andrew R. Graves, Yiru Zhu, Matin Salimi Irdmusa, Nadire Nayir, Thomas V. Mc Knight, Chen Chen, Ke Wang, Adri C. T. van Duin, Joan M. Redwing   +8 more
wiley   +1 more source

A series of <i>tert</i>-butyl- and <i>tert</i>-butylthio-substituted phthalocyanine derivatives: biological activities, DFT calculations and molecular docking studies. [PDF]

RSC Adv
Tollu G, Çelik GG, Tunç G, Özdemir S, Kaya S, Berisha A, Gürek AG, Atilla D.   +7 more
europepmc   +1 more source

Descriptor‐Informed Screening of Interface‐Active Molecules for Efficient Magnesium Metal Anodes

Advanced Materials, EarlyView.
A descriptor‐informed molecular screening strategy identifies 4‐bromo‐N, N‐dimethylaniline (BrNNA) as an interface‐active electrolyte component that enables fast Mg stripping/plating in Mg(TFSI)2‐based electrolytes. By simultaneously regulating Mg2+ solvation and interphase formation, the BrNNA‐containing electrolyte delivers activation‐free Mg ...
Hao Xu, Yue Li, Tian Xie, Arafat Hossain Khan, Fengzhan Sun, Zhao Li, Lingyue Liu, Zhaohui Yang, Xinlong Xie, Huayu Qiu, Quanquan Guo, Tian Sun, Xingyuan Chu, Jingwei Du, Jianxin Zou, Xinliang Feng, Minghao Yu   +16 more
wiley   +1 more source

Mechanistic investigation of ammonium nitrogen adsorption on low-temperature pyrolysis cotton stalk biochar based on DFT calculations. [PDF]

Sci Rep
Li S, Li P, Jia L, Dong X, Chen C, Xu W, Xue Z, Zhou L.   +7 more
europepmc   +1 more source

Helicity‐Defined Analog Conductance States in Chiral Perovskite Synapses

Advanced Materials, EarlyView.
Chiral perovskite synapses convert the handedness of circularly polarized light into persistent analog memory during electrical programming. An optimized n = 3 structure combines strong helicity selectivity with low read noise, enabling 72 distinct conductance levels.
Min Jong Lee, Hyoungwook Cho, Sang Heon Lee, Ohhyun Kwon, Minil Kang, Dong Gyu Lee, Seongwon Lee, Tae Kyung Lee, Gyeong Min Lee, Minseong Um, Sung Su Yoon, Gayoung Ham, Hyojung Cha, Hyungju Ahn, SungWoo Nam, Hyung‐Min Lee, Jae Won Shim   +16 more
wiley   +1 more source

¹H-¹H Interatomic Distances in Paracetamol-Based Structures Unveiled by Double-Quantum NMR and DFT Calculations. [PDF]

Molecules
Balodis M, Stevensson B, Majhi D, Nguyen TM, Hareendran C, Edén M.   +5 more
europepmc   +1 more source

Demagnetization‐Driven Nanoscale Chirality‐Selective Phonon Transport

Advanced Materials, EarlyView.
Chiral heat flow is switched in a ferromagnet/chiral α‐SiO2 heterostructure by controlling the angular momentum of demagnetization‐driven chiral phonons. When phonon handedness matches the crystal chirality, nanoscale thermal transport is enhanced; the opposite handedness suppresses transport, establishing a magnetization‐tunable chiral phonon diode ...
In Hyeok Choi, Daeheon Kim, Yeon Jong Jin, Seungmo Yang, Tae‐Seong Ju, Changsoo Kim, Chanyong Hwang, Dongbin Shin, Jong Seok Lee   +8 more
wiley   +1 more source