Results 161 to 170 of about 32,414 (264)

Characterizing Protein-Ligand Binding Using Atomistic Simulation and Machine Learning: Application to Drug Resistance in HIV-1 Protease. [PDF]

J Chem Theory Comput, 2020
Whitfield TW, Ragland DA, Zeldovich KB, Schiffer CA.   +3 more
europepmc   +1 more source

Engineering Intelligent Graphene Oxide‐Cellulose Membranes: Suppressing Thermal Runaway for a Safer Aqueous Zinc‐Ion Batteries

Advanced Functional Materials, EarlyView.
A novel thermos‐responsive hydroxypropyl cellulose/graphene oxide (HPC/GO) composite membrane is fabricated for reversible temperature‐gated ion transport in aqueous zinc‐ion batteries. Enabled by LCST‐driven structural transition, unimpeded ion diffusion at room temperature delivers high capacity, while elevated temperature suppresses transport; full ...
Xueli Bi, Kou Yang, Shushen Zheng, Juncheng Wang, Meng Li, Zhenzhen Wu, Yulin Zhong, Daria V. Andreeva, Kostya S. Novoselov, Shanqing Zhang   +9 more
wiley   +1 more source

Atomistic simulation of the mechanical behaviors of the pristine and vacancy-induced Ti₂C MXene: Effect of temperature, strain rate, and chirality. [PDF]

Heliyon
Hassan MM, Islam J, Sajal WR, Noman MNH, Rahman MA.   +4 more
europepmc   +1 more source

Hydrogen‐Bond–Driven Ion Retention in Electrolyte‐Gated Synaptic Transistors

Advanced Functional Materials, EarlyView.
Anion molecular design governs ion–polymer interactions in electrolyte‐gated synaptic transistors. Asymmetric anions induce hydrogen‐bond interactions that suppress ion back‐diffusion and stabilize doping, enabling enhanced nonvolatile synaptic properties.
Donghwa Lee, Hyoik Jang, Myeongjin An, Junho Sung, Chaeyeon Han, Eunho Lee   +5 more
wiley   +1 more source

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

Cyclic Olefin Copolymers as Versatile Materials for Advanced Engineering Applications

Advanced Functional Materials, EarlyView.
Cyclic olefin copolymers (COCs) are presented as highly versatile materials combining tunable synthesis, excellent optical properties, and mechanical robustness. Their potential spans microfluidics, bioengineering, and advanced electronics, while emerging self‐healing and sustainable solutions highlight future opportunities.
Giulia Fredi, Norma Mallegni, Andrea Dorigato, Mario Milazzo   +3 more
wiley   +1 more source

Atomistic simulation of carbohydrate-protein complex formation: Hevein-32 domain. [PDF]

Sci Rep, 2019
Solanke CO, Trapl D, Šućur Z, Mareška V, Tvaroška I, Spiwok V.   +5 more
europepmc   +1 more source

Rationally Designed Bilayer Passivation Strategy for High‐Performance Vacuum‐Processed Perovskite Solar Cells

Advanced Functional Materials, EarlyView.
A bilayer “Anchor‐and‐Seal” passivation strategy using EDAI2 and 4MeO‐PEAI effectively mitigates surface defects in vacuum‐processed perovskite films through synergistic hydrogen bonding and Lewis base coordination. This approach optimizes interfacial energy alignment and suppresses non‐radiative recombination, enabling vacuum‐deposited p‐i‐n ...
Mohammadhossein Kohan, Sang‐Heon Lee, Jaswinder Singh, Sung‐Nam Kwon, Seok‐In Na   +4 more
wiley   +1 more source

Rapid and accurate predictions of perfect and defective material properties in atomistic simulation using the power of 3D CNN-based trained artificial neural networks. [PDF]

Sci Rep
Peivaste I, Ramezani S, Alahyarizadeh G, Ghaderi R, Makradi A, Belouettar S.   +5 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