Results 181 to 190 of about 7,568,994 (301)

Predicting the Self-Diffusion Coefficient of Atmospheric Organic Aerosol Components via Molecular Dynamics Simulations. [PDF]

ACS Omega
Siachouli P, Mavrantzas VG, Pandis SN.
europepmc   +1 more source

Disorder‐Broadened Topological Hall Phase and Anomalous Hall Scaling in FeGe

Advanced Functional Materials, EarlyView.
By systematically introducing defects into FeGe via ion‐beam modification, we demonstrate that disorder broadens the temperature regime over which the topological Hall effect ‐ a signature of skyrmions or other chiral textures — appears, while also increasing its magnitude.
Chaman Gupta, Chris Matsumura, Hongbin Yang, Sarah Edwards, Rebeca M. Gurrola, Jiun‐Haw Chu, Hanjong Paik, Yongqiang Wang, David A. Muller, Robert Streubel, Tzu‐Ming Lu, Serena Eley   +11 more
wiley   +1 more source

Ab Initio Molecular Dynamics Simulations for Organic Chemists─It is About Time! [PDF]

J Am Chem Soc
Nielsen MM, Wagen CC, Gomes LA, Tantillo DJ, Lopez SA, Jacobsen EN.   +5 more
europepmc   +1 more source

Gradient‐Conductivity Architecture Enables Synchronous Enhancement of Sensitivity and Detection Range in Multifunctional All‐Paper Sensors

Advanced Functional Materials, EarlyView.
A gradient‐engineered all‐paper sensor is fabricated by integrating MXene and in situ grown AgNPs within hierarchical cellulose networks. The device breaks the sensitivity–detection range trade‐off through cascaded conductive pathways, enabling ultrahigh pressure sensitivity, humidity–pressure decoupled dual‐mode sensing, and outstanding EMI shielding,
Ao Li, Jun Xu, Dezhong Xu, Zhaohui Zhang, Jiyi Li, Daxian Cao, Kefu Chen, Mizi Fan   +7 more
wiley   +1 more source

Molecular Dynamics Simulations Suggest Folded Chain Ends Compatible with the Cellulose-II Fibril Structure. [PDF]

Biomacromolecules
Kong L, Eichhorn SJ, Bryce RA.
europepmc   +1 more source

Mechanical Programming of PEGDA‐β‐CD Polyrotaxane‐Based Hydrogels via Host–Guest Molecular Recognition

Advanced Functional Materials, EarlyView.
A mechanically programmable hydrogel for tissue engineering is developed by modulating the molecular threading density of poly(ethylene glycol) diacrylate‐β‐cyclodextrin (PEGDA‐β‐CD) polyrotaxane and combining it with β‐CD‐modified gelatin. The polyrotaxane‐guided transition from disordered pores to laminar microstructures enables precise tuning ...
Shiyi Chen, Xudan Xing, Haopu Su, Dominik Voll, Xiaohe Xu, Jiafeng Wan, Tongtong Cui, Christian W. Schmitt, Stefan Bräse, Peng Li, Patrick Théato   +10 more
wiley   +1 more source

MixPI: Mixed-time slicing path integral software for quantized molecular dynamics simulations. [PDF]

J Chem Phys
Johnson BA, Bu S, Mundy CJ, Ananth N.
europepmc   +1 more source

Emerging Post‐CMOS Hardware Neurons for Brain‐Inspired Computing: Devices, Circuits, and System Integration

Advanced Functional Materials, EarlyView.
The physical realization of artificial neurons is a critical challenge for energy‐efficient neuromorphic computing. This review presents a comprehensive analysis of the evolution of artificial neuron implementations from conventional CMOS to emerging post‐CMOS technologies.
Kannan Udaya Mohanan, Hocheon Yoo, Benoît H. Lessard, Ioannis Kymissis, Chang‐Hyun Kim   +4 more
wiley   +1 more source

Guidelines for Comparing Circular Dichroism Spectroscopy and Molecular Dynamics Simulations for Biomolecules. [PDF]

Chemphyschem
Campus C, Roldo M, Chen CH, Hadianamrei R, Gavini E, Jorgensen C.   +5 more
europepmc   +1 more source

Water Organization and Hydration‐Dependent Hydroxide Transport in Anion Exchange Membranes (AEM)

Advanced Functional Materials, EarlyView.
Hydroxide transport in anion exchange membranes is governed by the organization of water within the polymer rather than by hydration alone. A hydration‐window framework is presented to unify transport, swelling, and mechanical stability, providing guidance for designing durable membranes for fuel cells and other hydroxide‐based electrochemical ...
Phumlani F. Msomi
wiley   +1 more source