Results 211 to 220 of about 603,627 (298)

Polymer Interface Enables Reversible Quasi‐Solid Sulfur Conversion in Sodium‐Sulfur Batteries

Advanced Functional Materials, EarlyView.
The polymer interface enables a stable quasi‐solid sulfur conversion pathway in room‐temperature Na─S batteries. The coating regulates Na+ transport, stabilizes the cathode–electrolyte interphase, and accommodates mechanical stress, suppressing electrolyte decomposition and sulfur migration, thereby improving reaction uniformity, reducing polarization,
Reza Andaveh, Ying Zhao, Enzhong Jin, Zixin Zhang, Vinicius Martins, Parham Pirayesh, Yi Gan, Yi Yuan, Yijia Wang, Frederick Benjamin Holness, Changhong Cao, Jun Song, Yang Zhao   +12 more
wiley   +1 more source

In silico exploration of PD-L1 binding compounds: Structure-based virtual screening, molecular docking, and MD simulation. [PDF]

PLoS One
Alanzi A, Moussa AY, Mothana RA, Abbas M, Ali I.   +4 more
europepmc   +1 more source

Dynamic Proton Activity Regulation via Brønsted Bases Enables Durable and High‐Energy‐Density Zn||MnO2 Batteries

Advanced Functional Materials, EarlyView.
Our study demonstrates Brønsted base‐mediated proton transfer for HOAc dissociation regulation in weakly acidic electrolytes, where imidazole achieves optimal dynamic proton equilibrium‐simultaneously stabilizing Zn anodes and enabling efficient Mn2+/MnO2 conversion.
Wenli Xin, Yu Xiong, Cong Liao, Po Lu, Zhe Wang, Jun Fan, Chunyi Zhi, Nan Li   +7 more
wiley   +1 more source

Computational approaches: atom-based 3D-QSAR, molecular docking, ADME-Tox, MD simulation and DFT to find novel multi-targeted anti-tubercular agents. [PDF]

BMC Chem
Panigrahi D, Sahu SK.
europepmc   +1 more source

Formation of Quasi‐Decoupling Interface on Li‐Metal Anodes in High Donor Electrolyte

Advanced Functional Materials, EarlyView.
Li‐metal anode (LMA) is stabilized by introducing Li2Te2 as an electrolyte additive for Li‐metal batteries. Upon contact with Li, Li2Te2 spontaneously converts to Li2Te, which electronically isolates Li from dimethyl sulfoxide due to its large bandgap and minimal Bader charge transfer.
Hyerim Kim, Sunggun Lim, Shivam Kansara, Jimin Park, Hyoju Lee, Hyokyeong Kang, Soohyung Park, Chihyun Hwang, Hansu Kim, Jang‐Yeon Hwang   +9 more
wiley   +1 more source

Improving the thermostability of Pseudoalteromonas Porphyrae κ-carrageenase by rational design and MD simulation. [PDF]

AMB Express
Sang Y, Huang X, Li H, Hong T, Zheng M, Li Z, Jiang Z, Ni H, Li Q, Zhu Y.   +9 more
europepmc   +1 more source

Solvent Co‐Intercalation Enabled Ca Storage in MoS2 for Ca‐Ion Batteries

Advanced Functional Materials, EarlyView.
Regulating electrolyte solvation levels enables otherwise non‐intercalatable Ca2+ ions to reversibly co‐intercalate into molybdenum disulfide (MoS2) as ether‐solvated species. The intercalation reversibility is strongly governed by solvent chain length, as demonstrated using diethylene glycol dimethyl ether (G2) and tetraethylene glycol dimethyl ether (
Yudong Luo, Matthias Golomb, Yupei Han, Pan He, Neubi Xavier, Wanjun Ren, Yi Lu, Matthew Hopper, Henry R. Tinker, Qiong Cai, Yang Xu   +10 more
wiley   +1 more source

Insilico exploration C. koseri ATP synthase inhibitors by pharmacophore-based virtual screening, molecular docking and MD simulation. [PDF]

PLoS One
Alanzi AR, A Z A, Alhazzani K.
europepmc   +1 more source

Solution‐Processed Two‐Dimensional Indium Oxide on Sodium‐Embedded Alumina for Reconfigurable Optoelectronic Synaptic Transistors

Advanced Functional Materials, EarlyView.
Wafer‐scale two‐dimensioanl In2Se3 oxidized into InOx on sodium‐embedded beta‐alumina enables multifunctional reconfigurable electronics. Sodium ions accumulate within distinct spatial distribution under drain‐controlle and gate‐controlled operation. Drain‐control operation gives controllability of ultraviolet‐driven optoelectronic synaptic conductance
Jinhong Min, Yonghyun Albert Kwon, Hyunbin Kim, Jihyun Kim, Myeongjin Jung, Jaewon Heo, Gwang Ya Kim, Vlastimil Mazanek, Zdeněk Sofer, In Soo Kim, Jeong Ho Cho, Hyesung Park, Sang Min Won, Joohoon Kang   +13 more
wiley   +1 more source

Virtual Screening of Small Molecules Targeting BCL2 with Machine Learning, Molecular Docking, and MD Simulation. [PDF]

Biomolecules
Tondar A, Sánchez-Herrero S, Bepari AK, Bahmani A, Calvet Liñán L, Hervás-Marín D.   +5 more
europepmc   +1 more source