Results 191 to 200 of about 42,404 (263)

Selectivity Filter Dynamics Define Ion Conductance and Selectivity Differences in CNG and HCN Channels

Advanced Science, EarlyView.
Cyclic nucleotide‐gated (CNG) and hyperpolarization‐activated cyclic nucleotide‐gated (HCN) channels share substantial sequence and structural similarity but differ markedly in ion conductance and K+ selectivity. Microsecond‐scale atomistic MD simulations qualitatively reproduced the conductance differences observed in single‐channel recordings and ...
Haoran Liu, Klaus Benndorf, Yessenbek K. Aldakul, Han Sun   +3 more
wiley   +1 more source

Evaluations of Quinone/Hydroquinone Couples Acting as Two Hydrogen Atoms Antioxidants, Radical Quenchers, and Hydrogen Atom Abstractors. [PDF]

Biomolecules
Chen X, Wang JK, Zhu XQ, Shen GB.
europepmc   +1 more source

Water‐Soluble Metal Phthalocyanines Enable Molecularly Dispersed Heterogeneous Electrochemical CO2 Conversion

Advanced Science, EarlyView.
Water‐soluble metallophthalocyanines self‐assemble onto the surface of carbon black via π–π interactions, creating highly dispersed and electronically coupled MPcTs/CB, which enables selective CO2‐to‐CO conversion in aqueous media with near‐quantitative Faradaic efficiency and remarkable stability. Optimized flow‐cell operation delivers up to 500 mA cm−
Xiangyu Zhang, Shoulong Pan, Yu Li, Pan Li, Zizi Ruan, Qing Bai, Qinglin Jiang, Cheng Zhou, Bing Yang, Liang Yao, Yuguang Ma   +10 more
wiley   +1 more source

Quantum Chemical Exploration of Fentanyl and Its Analogs: Conformational Landscapes and Energetics in Solution. [PDF]

ACS Omega
McKnight KA, Reed EL, Glick CS, Juechter LA, Guevara CA, Scott CE, Shields GC.   +6 more
europepmc   +1 more source

Tailoring Intermediate Adsorption Through d‐band Mismatch Strategy of Heterojunction to Achieve Industrial Overall Water Splitting

Advanced Science, EarlyView.
This paper demonstrates the fabrication of a Ni3Mo/Ni3N junction to investigate d‐band engineering and elucidate the specific roles of Ni3Mo and Ni3N active sites in improving catalytic activity. Through integrated spectroscopic characterization and first‐principles modeling, for the first time, a d‐band mismatch mechanism has been proposed to ...
Jia Liu, Jiawen Sun, Yi‐Ru Hao, Yaqin Chen, Chunhao Li, Le‐Le Ma, Jing Sun, Zhonglong Zhao, Jiangwei Zhang, Hui Xue, Qin Wang   +10 more
wiley   +1 more source

On Diphenalenes Comprising Seven Hexagonal Rings. [PDF]

ACS Omega
Misztal O, Ostrowski S, Dobrowolski JC.
europepmc   +1 more source

New Insights into the Transition Temperature of Gypsum to Anhydrite Based on DFT Calculations of Thermodynamic Properties. [PDF]

ACS Omega
Cheng H, Hai Q, Ma X, Du Y.
europepmc   +1 more source

Thermal Weight Determination and Interstate Coupling in State-Averaged ADAPT-VQE. [PDF]

J Chem Theory Comput
Grimsley HR, Evangelista FA.
europepmc   +1 more source

Recrystallization Mechanisms of Aluminum and Aluminum Oxide Interfaces through Reactive Simulations. [PDF]

JACS Au
Zhao H, Bresme F.
europepmc   +1 more source

Bridging Molecular Modeling Insights and Experimental Findings: A Comparative Study on Surfactant Effects in Al₂O₃ Nanofluids. [PDF]

Nanomaterials (Basel)
Erdoğan B, Bayar ÇÇ.
europepmc   +1 more source