Results 161 to 170 of about 167,696 (254)

Chiral SURMOFs for Vibrational Circular Dichroism: Multiscale Modeling and Experimental Insights

Advanced Functional Materials, EarlyView.
The use of solid‐state vibrational circular dichroism (VCD) for MOFs is still somewhat unexplored, and in this work, it is shown that chiral surface‐anchored MOFs (SURMOFs) grown on CaF2 provide an excellent platform for VCD. Experimental results are validated through multiscale modeling, showing strong agreement across multiple spectroscopic ...
Ana C. Fingolo, Nadine von Coelln, Benedikt Zerulla, Marjan Krstić, Christian Huck, Thomas G. Mayerhöfer, Christoph Krafft, Petra Tegeder, Carsten Rockstuhl, Christof Wöll   +9 more
wiley   +1 more source

Molecular Dynamics Simulation Reveals the Mechanism of Substrate Recognition by Lignin-Degrading Enzymes. [PDF]

Int J Mol Sci
Ma X, Cao X, Ma Z, Zhu J, Yang L, Xiao M, Jiang X.   +6 more
europepmc   +1 more source

Photothermal Macroporous Lignin Cryogels for Off‐Grid, Continuous Atmospheric Water Collection via Interlayer Heat Recovery

Advanced Functional Materials, EarlyView.
Photothermal, macroporous lignin‐based cryogels are engineered to convert sunlight into low‐grade heat. Integrated as stacked beds in a drum‐type device, a thin copper interlayer transfers waste heat between beds, enabling interlayer heat recovery and continuous solar cycling.
Jie Yan, Jiqing Lu, Tian Bai, Lin Li, Zhaoxuan Niu, Yiying Yue, Wanli Cheng, Guangping Han, Orlando J. Rojas   +8 more
wiley   +1 more source

Mechanisms of Okanin against wound healing based on network pharmacology, molecular docking and molecular dynamics simulation. [PDF]

Sci Rep
Zhao C, Li Y, Lin J, Chen Y, Zeng J, Wang Z, You Z, Chen Y, Zhang W, Huang J, Xie Y, Wu X, Shi R, Wang J.   +13 more
europepmc   +1 more source

Enhancing Synaptic Plasticity and Multistate Retention of Organic Neuromorphic Devices Using Anion‐Excessive Gel Electrolyte

Advanced Functional Materials, EarlyView.
Anion‐excessive gel‐based organic synaptic transistors (AEG‐OSTs) that can maintain electrical neutrality are developed to enhance synaptic plasticity and multistate retention. Key improvement is attributed to the maintenance of electrical neutrality in the electrolyte even after electrochemical doping, which reduces the Coulombic force acting on ...
Yousang Won, Jeongwoo Lee, Hyunwook Kim, Joon Hak Oh   +3 more
wiley   +1 more source

Review of Molecular Dynamics Simulation of Bimetallic Interfacial Behavior. [PDF]

Materials (Basel)
Wang X, Wang Y, Li G, Jiang W, Wang J, Kang X, Zeng Q, Yao S, Yao P.   +8 more
europepmc   +1 more source

Transition From Lattice Oxygen to Radical‐Mediated Oxidation in Ammonium‐Intercalated Birnessite Catalysts for Selective Valorization of Biomass to Produce Formic Acid

Advanced Functional Materials, EarlyView.
The catalytic valorization of biomass represents an essential approach for achieving sustainable chemical production, with formic acid (FA) being recognized as a valuable platform chemical for hydrogen storage and environmentally friendly synthetic applications.
Yiqi Geng, Wei Xiong, Wenhua Xue, Jian Ye, Puranjan Mishra, Rajenahally V. Jagadeesh, Jun Zhao   +6 more
wiley   +1 more source

Effect of temperature on the wetting performance of coal powder by different surfactant solutions: experimental and molecular dynamics simulation study. [PDF]

Sci Rep
Fu W, Kang J, Liang W, Deng P.
europepmc   +1 more source

Surface Diffusion in SnTe‐PbTe Monolayer Lateral Heterostructures

Advanced Functional Materials, EarlyView.
The lateral heterostructures between 2D materials often suffer from the interdiffusion at the interfaces. Here, a surface diffusion mechanism is found to be dominating at the interfaces between semiconducting SnTe and PbTe monolayers. Atomically sharp interfaces can be achieved by suppressing this diffusion process. ABSTRACT The construction of complex
Jing‐Rong Ji, Zi'Ang Gao, Shiva Prasad Poudel, Rui‐Qi Cao, Tianzhe Chen, Luxin Li, Chong Liu, Salvador Barraza‐Lopez, Stuart S. P. Parkin, Kai Chang   +9 more
wiley   +1 more source

Orientation-Dependent Reinforcing Mechanisms of SiC/Carbon Nanotube Composites: A Reactive Molecular Dynamics Simulation Study. [PDF]

Langmuir
Su Y, Chen Q, Bai S, Shirasu K, Yamamoto G, Hashida T, Ootani Y, Ozawa N, Wang Y, Kubo M.   +9 more
europepmc   +1 more source