Results 151 to 160 of about 167,696 (254)

Lithium Intercalation in the Anisotropic Van Der Waals Semiconductor CrSBr

Advanced Functional Materials, EarlyView.
We report the lithium intercalation in the layered van der Waals crystal CrSBr, revealing strongly anisotropic ion‐migration dynamics. Optical and electrical characterization of exfoliated CrSBr shows lithium diffusion coefficients that differ by more than an order of magnitude along a‐ and b‐directions, consistent with molecular dynamics simulations ...
Kseniia Mosina, Aljoscha Söll, Jiří Šturala, Martin Veselý, Petr Levinsky, Ondřej Kaman, Florian Dirnberger, Giuliana Materzanini, Nicola Marzari, Gian‐Marco Rignanese, Borna Radatović, Vlastimil Mazánek, David Sedmidubský, Zdeněk Sofer   +13 more
wiley   +1 more source

Exploring the Molecular Mechanism of Shaoyao Gancao Decoction for Trigeminal Neuralgia Based on Network Pharmacology, Molecular Docking, and Molecular Dynamics Simulation. [PDF]

ACS Omega
Liu X, Xu T, Lei W, Lv Z, Zhang Y, Wang T.   +5 more
europepmc   +1 more source

Fluoride‐Free Adhesives for Low Surface Energy Fluorinated Substrates

Advanced Functional Materials, EarlyView.
A universal, fluoride‐free adhesive achieves a record 4.91 MPa bond strength on PTFE by leveraging amine/amide dipole–dipole interactions, without fluorinated components. This sustainable strategy overcomes the environmental and performance limits of PFAS‐based adhesives, enabling robust, eco‐conscious bonding across diverse materials.
Siqi Zheng, Yifeng Sheng, Shiqian Tan, Yuxuan Sun, Linling Li, He Zhu, Qi Zhang, Shiping Zhu   +7 more
wiley   +1 more source

Exploring the mechanism of Platycladi Cacumen in intervening androgenetic alopecia based on network pharmacology, molecular docking, and molecular dynamics simulation. [PDF]

Sci Rep
Liu J, Mei H, Ren C, Ma Y.
europepmc   +1 more source

Predicting Atomic Charges in MOFs by Topological Charge Equilibration

Advanced Functional Materials, EarlyView.
An atomic charge prediction method is presented that is able to accurately reproduce ab‐initio‐derived reference charges for a large number of metal–organic frameworks. Based on a topological charge equilibration scheme, static charges that fulfill overall neutrality are quickly generated.
Babak Farhadi Jahromi, Sumukh Shankar Sharadaprasad, Rochus Schmid   +2 more
wiley   +1 more source

Performance of Asphalt Materials Based on Molecular Dynamics Simulation: A Review. [PDF]

Polymers (Basel)
Xing C, Xiong Z, Lu T, Li H, Zhou W, Li C.   +5 more
europepmc   +1 more source

Switchable Supramolecular Adhesive by Tuning Interfacial Bonding and Modulus

Advanced Functional Materials, EarlyView.
The supramolecular adhesive (HyDiP) shows reversible adhesion and recyclability. In the dehydrated state, it is dense, stiff (E ≈445 MPa), transparent, and provides strong bonding with adhesion strengths up to 4.65 MPa. In the hydrated state, it becomes porous, soft (E ≈0.11 MPa), and detaches easily, enabling sustainable high‐strength applications ...
Rumin Fu, Cairong Xiao, Zihao Du, Changhong Linghu, Yongdong Shi, Chuyang Xiang, Mingxin Wan, Guoxin Tan, Limin Lu, Chengyun Ning, K Jimmy Hsia   +10 more
wiley   +1 more source

Specific and non-specific interactions of fibronectin with zwitterionic peptoid brushes studied by molecular dynamics simulation. [PDF]

Phys Chem Chem Phys
Cheung DL, Messersmith PB, Lau KHA.
europepmc   +1 more source

Encoding Magnetic Anisotropies in Digital Light Processing 3D Printing

Advanced Functional Materials, EarlyView.
A hybrid magnetic device—combining a coaxial coil within a nested Halbach array—is presented, integrated into a DLP 3D printer to enable spatially resolved magnetic field control. This system enables complex, multimodal responses by programming liquid crystal elastomer resins for magnetic and thermal actuation, and by inducing electrically conductive ...
Eléonore Aïdonidis, Andrea Cosola, Pierre Bourdon, Hichem Dammak, Marco Sangermano, Frédéric Demoly, Marco Faustini, Amélie Pérot, Didier Lairez, Rakine Mouhoubi, Sébastien Blanquer, Giancarlo Rizza   +11 more
wiley   +1 more source

Molecular Dynamics Simulation for Membrane Fusion. [PDF]

Methods Mol Biol
Tyoe O, Zhang K, Diao J.
europepmc   +1 more source