Results 101 to 110 of about 1,015,340 (312)

Rational Fine‐Tuning of MOF Pore Metrics: Enhanced SO2 Capture and Sensing with Optimal Multi‐Site Interactions

Advanced Functional Materials, EarlyView.
A pore tuning strategy to amplify the multi‐site MOF‐SO2 interactions is proposed to achieve an enhanced trace SO2 capture and chemiresistive sensing in highly stable isostructural DMOFs by annelating benzene rings. This work provides a facile strategy to achieve tailor‐made stable MOF materials for specific multifunctional applications.
Shanghua Xing, Abdulrahman Mohabbat, István Boldog, Jens Möllmer, Marcus Lange, Yulyan Haiduk, Tobias Heinen, Vladimir Pankov, Oliver Weingart, Christoph Janiak   +9 more
wiley   +1 more source

Molecular Dynamics Simulation for All

Neuron, 2018
S. Hollingsworth, R. Dror
semanticscholar   +1 more source

Enhancing Direct Solar Water Splitting via ALD of Multifunctional TiO2/Pt Nanoparticle Coatings With Engineered Interfaces to GaAs/GaInP Tandem Cells

Advanced Functional Materials, EarlyView.
Multifunctional atomic layer deposited coatings and interface treatments enhance direct solar water splitting on GaAs/GaInP tandem cells. Optimized TiO2/Pt nanoparticle bilayers ensure durability and catalytic efficiency with minimal optical losses, while H2 plasma pretreatments maximize photovoltage and interfacial charge extraction.
Tim F. Rieth, Verena Streibel, Oliver Bienek, Sergej Levashov, Johannes Dittloff, Kristof Möller, Johanna Eichhorn, Matthias M. May, Ian D. Sharp   +8 more
wiley   +1 more source

2D Multifunctional Spin‐Orbit Coupled Dirac Nodal Line Materials

Advanced Functional Materials, EarlyView.
A total of 473 nonmagnetic and antiferromagnetic 2D spin‐orbit coupled Dirac nodal line materials are screened, spanning 5 layer groups and 12 magnetic space groups. Furthermore, it integrates their topological properties with electride, multiferroic, and magnetic characteristics, revealing unique systems with expanded functionalities and promising ...
Weizhen Meng, Ying Liu, Jialin Gong, Yalong Jiao, Xiaoming Zhang, Wenxian Li, Zhenxiang Cheng, Tie Yang   +7 more
wiley   +1 more source

In Silico Approaches for Rational Drug Design and Potential Enzyme Inhibitors Discovery: A Mini-Review [PDF]

Journal of Advanced Biomedical Sciences
The field of drug design has undergone remarkable advancements with the advent of in silico methods, which utilize computational approaches that accelerate the discovery and development of novel therapeutics.
Morteza Sadeghi, Mehran Miroliaei, Mustafa Ghanadian   +2 more
doaj  

Molecular Dynamics Simulation of Lipid Nanoparticles Encapsulating mRNA

Molecules
mRNA vaccines have shown great potential in responding to emerging infectious diseases, with their efficacy and stability largely dependent on the delivery vehicles—lipid nanoparticles (LNPs).
Zhigang Zhang, Dazhi Cheng, Wenqin Luo, Donling Hu, Tiantian Yang, Kaixuan Hu, Li Liang, Wei Liu, Jianping Hu   +8 more
doaj   +1 more source

Insights into the substrate binding mechanism of SULT1A1 through molecular dynamics with excited normal modes simulations

, 2021
Bálint Dudás, Dániel J. Tóth, David Pérahia, Arnaud Nicot, Erika Balog, Maria A. Miteva   +5 more
openalex   +1 more source

Prospects of Electric Field Control in Perpendicular Magnetic Tunnel Junctions and Emerging 2D Spintronics for Ultralow Energy Memory and Logic Devices

Advanced Functional Materials, EarlyView.
Electric control of magnetic tunnel junctions offers a path to drastically reduce the energy requirements of the device. Electric field control of magnetization can be realized in a multitude of ways. These mechanisms can be integrated into existing spintronic devices to further reduce the operational energy.
Will Echtenkamp, Brahmdutta Dixit, Yifei Yang, Deyuan Lyu, Thomas Peterson, Qi Jia, Yu‐Chia Chen, Jian‐Ping Wang   +7 more
wiley   +1 more source

Controlled Aggregation of Pyrene‐Based Supramolecular Nanostructures for Light‐Driven Switchable H2 or H2O2 Production

Advanced Functional Materials, EarlyView.
This work reports the self‐assembly of a pyrene derivative into two distinct nanostructures and their application in visible‐light photocatalysis. The two nanostructures exhibit completely different yet complementary photocatalytic activities, promoting either H2 or H2O2 evolution.
Marianna Barbieri, Matilde Doardo, Ilaria Fortunati, Anna Fortunato, Elisabetta Collini, Francesca Arcudi, Luka Ðorđević   +6 more
wiley   +1 more source

Kinetic Insights into Precursor‐Assisted Soft Sphere Close Packing Revealed by In Situ GISAXS with Implications for Gas Sensing

Advanced Functional Materials, EarlyView.
The versatile precursor‐assisted soft sphere close packing during slot‐die coating is investigated with in situ X‐ray scattering. The soft crystallization pathways towards a close packing involve multistep structural transitions such as surface nucleation, in‐plane, and out‐of‐plane crystallization.
Guangjiu Pan, Wenhe Xie, Suzhe Liang, Ting Tian, Shanshan Yin, Lixing Li, Altantulga Buyan‐Arivjikh, Jinsheng Zhang, Thomas Baier, Zhuijun Xu, Matthias Schwartzkopf, Sarathlal Koyiloth Vayalil, Stephan V. Roth, Yonghui Deng, Peter Müller‐Buschbaum   +14 more
wiley   +1 more source