Results 161 to 170 of about 320,805 (264)

Long‐Range Coordination Environment Modulates Single‐Atom Local States and Systemic Impact on CO2 Photoconversion

Advanced Functional Materials, EarlyView.
Terminal groups on Cu porphyrins modulate the electronic states of single‐atom Cu centers through a long‐range electronic effect, without altering the Cu coordination geometry. Meanwhile, a multi‐descriptor framework is established that incorporates porphyrin regulation, hybrid catalyst properties, and CO2 photoreduction capabilities.
Yi Zhang, Jintao Dong, Xiahe Chen, Xiyang Wang, Tiange Wei, Yue Zhu, Tai‐Sing Wu, Yun‐Fang Yang, Shao‐Yuan Leu, Keke Wang, Yuanbin She, Huaming Li, Jiexiang Xia, Molly Meng‐Jung Li   +13 more
wiley   +1 more source

Adsorption Characteristics and Micromechanical Properties of CH₄‑Containing Coal under the Coupling Effect of Temperature and Pressure: A Molecular Simulation Study. [PDF]

ACS Omega
Wang M, Yin L, Yan W.
europepmc   +1 more source

Engineering Pendant Group Chemistry to Control Hydrophilicity and Oxidative Degradation of Thioketal‐Based Biomaterials

Advanced Functional Materials, EarlyView.
Thioketal (TK) polymers are promising biomaterials due to their selective biodegradation by reactive oxygen species (ROS), but they respond slowly to physiologic doses of ROS. Here, the TK bond's pendant groups are modified to enhance the degradation of TK‐based implants both in vitro and in vivo.
Karina A. Bruce, Dylan W. Marques, Alan J. Fullenkamp, Emma‐Louise Lowell, Rais B. Fataki, Jake D. Ryan, John R. Martin   +6 more
wiley   +1 more source

Network pharmacology and molecular simulation reveal the entourage effect mechanisms of psilocybin-producing mushrooms on the brain. [PDF]

Sci Rep
Murray Z, Lewies A, Wentzel JF, Schutte-Smith M, Erasmus E, Noreljaleel A, Visser H, Wilhelm A, Issahaku AR.   +8 more
europepmc   +1 more source

Nanoengineered Binetworks in Multifunctional Anionic Block Polymer Mesoblends for Improved Mechanical Properties

Advanced Functional Materials, EarlyView.
Mesoblends consist of a nanostructured polymer into which a second polymer is imbibed with a selective solvent. In this work, a solvent‐templatable pentablock terpolymer possessing a sulfonated midblock is modified with a hydrophilic polymer that is photocrosslinked in situ, yielding a hierarchical binetwork.
Kacie M. Wells, Ivan Kuzmenko, Reza A. Ghiladi, Richard J. Spontak   +3 more
wiley   +1 more source

Molecular Dynamics Simulations of Biomolecules [PDF]

Accounts of Chemical Research, 2002
openaire   +2 more sources

Tailoring Li‐ion Storage and Transport in Two‐Dimensional Conjugated Metal‐Organic Frameworks via Precise Nitrogen Incorporation

Advanced Functional Materials, EarlyView.
Two nitrogen‐doped 2D conjugated metal‐organic frameworks (2D c‐MOFs, namely Cu‐Nx‐OHBA, x = 2 or 4) are synthesized, featuring precise nitrogen incorporation via rational ligand design. The Cu‐Nx‐OHBA 2D c‐MOFs are largely tailorable by varying skeletal nitrogen density, with respect to electrical conductivity, Li‐storage capacitance, and Li‐transport
Xiangyu Li, Shaoze Shi, Fucai Cui, Rashid Iqbal, Pengyu Wang, Tianrui Wu, Jingcheng Hao, Renhao Dong   +7 more
wiley   +1 more source

Retraction Note: Comparing ANI-2x, ANI-1ccx neural networks, force field, and DFT methods for predicting conformational potential energy of organic molecules

Scientific Reports
Mozafar Rezaee, Saeid Ekrami, Seyed Majid Hashemianzadeh   +2 more
doaj   +1 more source

Improving the Mechanical Stability of Metal–Organic Frameworks Using Chemical Caryatids

ACS Central Science, 2018
Seyed Mohamad Moosavi, Peter G. Boyd, Lev Sarkisov, Berend Smit   +3 more
doaj   +1 more source

Epigallocatechin Gallate as a State-Dependent Modulator of Amyloid-<i>β</i>: Molecular Simulation-Guided Mechanistic Synthesis for Structure-Based Inhibitor Design. [PDF]

Biomolecules
Ilić BS.
europepmc   +1 more source