Results 161 to 170 of about 1,015,340 (312)

Band Alignment in In‐Oxo Metal Porphyrin SURMOF Heterojunctions

Advanced Functional Materials, EarlyView.
Porphyrin core metalation in indium‑oxo SURMOFs enables systematic tuning of band edge positions without altering the crystal structure. First‑principles calculations reveal type‑I and type‑II heterostructures as well as multi‑junction energy cascades, establishing a modular strategy for exciton funneling and charge separation in optoelectronic ...
Puja Singhvi, Nina Vankova, Thomas Heine
wiley   +1 more source

Homology Modeling and Molecular Dynamics Simulation Studies of a Marine Alkaline Protease

Bioinformatics and Biology Insights, 2012
Xiaofeng Ji, Wei Wang, Yuan Zheng, Jianhua Hao, Mi Sun   +4 more
doaj  

Molecular Dynamics Simulation and Experimental Study on the Mechanical Properties of Functionalized Graphene-Enhanced PEEK/PTFE. [PDF]

Polymers (Basel)
Wang Y, Chen J, Tang H, Yang B, Wang S, Wang N.   +5 more
europepmc   +1 more source

Configurational Sampling of All-Atom Solvated Membranes Using Hybrid Nonequilibrium Molecular Dynamics Monte Carlo Simulations

Florence Szczepaniak, François Dehez, Benoı̂t Roux   +2 more
openalex   +2 more sources

Photoswitching Conduction in Framework Materials

Advanced Functional Materials, EarlyView.
This mini‐review summarizes recent advances in state‐of‐the‐art proton and electron conduction in framework materials that can be remotely and reversibly switched on and off by light. It discusses the various photoswitching conduction mechanisms and the strategies employed to enhance photoswitched conductivity.
Helmy Pacheco Hernandez, Stefan Hecht, Wolfgang Wenzel, Lars Heinke, Mariana Kozlowska   +4 more
wiley   +1 more source

Molecular dynamics simulation of Sunset Yellow dye removal from water using hydrochar adsorbent. [PDF]

Sci Rep
Ho TH, Van Le K, Nguyen PT, Nguyen L, Trinh TT.   +4 more
europepmc   +1 more source

The Microscopic Holes and the Transportation Properties in LiCl Quenching Process Based Upon the Molecular Dynamics Simulation [PDF]

, 1991
Shao Jun, Tang Zheng-Quan
openalex   +1 more source

Tunable Coordination Number in Non‐Metal‐Introduced Copper Catalysts Enables High‐Performance Electrochemical CO2 Reduction to C2 Products

Advanced Functional Materials, EarlyView.
Copper catalysts introduced with different non‐metallic elements regulating the coordination number of Cu are prepared by magnetron sputtering. Reducing the Cu coordination number enhances C─C coupling and boosts C2+ product selectivity, by lowering the energy barrier for the *CO → *CHO conversion step. The optimized Si‐doped Cu catalyst achieves a C2+
Xiaoye Du, Bo Gao, Yixuan Yang, Young In Jo, Dan Qian, Chunhui Xiao, Shujiang Ding, Zhongxiao Song, Ki Tae Nam   +8 more
wiley   +1 more source

Identification of bioactive phytoconstituents as promising ABL2 inhibitors using virtual screening and molecular dynamics simulation. [PDF]

Sci Rep
Elayyan AEM, Elasbali AM, Alanazi MAM, Shamsi A, Mohammad T.   +4 more
europepmc   +1 more source

Nature‐Inspired Sustainable Cooling for Photovoltaics with Enhanced Temperature‐Salinity Dynamics

Advanced Functional Materials, EarlyView.
Addressing solar panel overheating, a nature‐inspired cooling system mimicking ocean currents is developed. A moisture‐absorbing solution layer uses sunlight, radiative cooling, and moisture processes to create temperature/salinity gradients, accelerating circulation. The prototype cools panels by up to 18.2 °C under sunlight, sustains cooling, rapidly
Fuxiang Li, Zengguang Sui, Haosheng Lin, Yunren Sui, Francesco Vanin, Chunlei Zhang, Zonglong Zhu, Wei Wu   +7 more
wiley   +1 more source