Results 231 to 240 of about 47,716 (293)

AdsorPy: A Python Package for Lattice-Based Random Sequential Adsorption Simulations. [PDF]

J Chem Theory Comput
Maas JFW, Tezsevin I, Merkx MJM, Sandoval TE, Mackus AJM.   +4 more
europepmc   +1 more source

Sticky Yet Slippery: Molecular Ordering Reconciles Bubble‐Surface Affinity With Ultralow Friction at the Nanoscale

Advanced Science, EarlyView.
By engineering the molecular order and thickness of PDMS layers, we reconcile the stickiness and slipperiness during bubble transport. AFM measurements and MD simulations further reveal how these nanoscale architectures tune hydrophobic interaction FHB and friction force f.
Shishuang Zhang, Jiajun Li, Huadong Tian, Zhoujie Wang, Chenyu Qiao, Jingyi Wang, Lei Xie, Hongbo Zeng   +7 more
wiley   +1 more source

Floridoside as a Hinge-Targeted Inhibitor of MAPK13: Atomistic Insights from Molecular Dynamics Simulations. [PDF]

Mar Drugs
Zhong Y, Liang F, Xiong Z, Liu Z.
europepmc   +1 more source

Epitaxial Bi2O2Se/Bi2O5Se Thin Films: Revealing Electric‐Field‐Driven Oxidation and Resistive Switching Dynamics for Advanced Memory Devices

Advanced Science, EarlyView.
Bi2O2Se/Bi2O5Se bilayer heterostructure exhibits reversible structural evolution during device operation, directly revealed by atomic‐scale investigation. Oxygen vacancy redistribution governs filament formation and rupture, enabling stable multilevel resistive switching and synaptic‐like behaviors.
Yen‐Jung Chen, Yong‐Jyun Wang, Zi‐Qin Hong, Chien‐Hua Wang, Yi‐Ning Wang, Jia De Cheng, Chun‐Wei Huang, Ying‐Hao Chu, Wen‐Wei Wu   +8 more
wiley   +1 more source

Structural and Energetic Determinants of Sweet Protein Recognition: Mechanistic Insights into Thaumatin Binding to the Human T1R2/T1R3 Receptor. [PDF]

Int J Mol Sci
Kiewhuo K, Basharat G, Rungrotmongkol T, Vangnai A.   +3 more
europepmc   +1 more source

Trifunctional Kinetic Regulation Enables Low‐Defect Solution Grown Single Crystals for X‐Ray Detection

Advanced Science, EarlyView.
This work presents a molecular‐level kinetic regulation strategy employing iodoacetic acid (IAA) to simultaneously suppress point defects and solvent inclusion in solution‐grown Cs4PbI6 single crystals. The obtained crystals demonstrate significantly enhanced charge transport properties, enabling X‐ray detectors with high sensitivity, low noise, and ...
Hui Zhang, Zihan Wang, Zhenyu Wang, Changmao Wan, Zheng Liang, Huifen Xu, Yuanbo Ma, Yupeng Liu, Xu Pan, Jiajiu Ye   +9 more
wiley   +1 more source

Adsorption Behavior and Mechanism of Rhodamine B on a Polyvinyl Alcohol/Carboxymethyl Chitosan Hydrogel: Integrated Experimental and Computational Study. [PDF]

Molecules
Yi S, Li Q, Zhu X, Li S, Hu T, Huang X, Luo J, Xiao H, Zhou Y, Wang B, Su R, Lei X.   +11 more
europepmc   +1 more source

Coupled Vacancy and Phonon‐Scattering Engineering Drive Defect Evolution Toward Multifunctional High‐Performance Bi2Te3 Thermoelectrics

Advanced Science, EarlyView.
ZnSb reduces carrier concentration and suppresses Te volatilization, while Se substitution within QLs softens phonons and enhances anharmonicity. Swapped bilayers near twin boundaries strengthen phonon scattering and interlayer bonding. As a result, the optimal sample achieves an ultra‐high zT ∼1.51, cooling temperature difference of ∼70 K, power ...
Ruiheng Li, Minwen Yang, Huangshui Ma, Jie Zheng, Shengqiang Cui, Xiaobo Tan, Xuri Rao, Xiang An, Zongxiang Kan, Siqi Huo, Jing Shuai, Min Hong, Ran Ang   +12 more
wiley   +1 more source

Molecular simulation study on competitive adsorption mechanism of gas power generation tail gas in coal micropore structure. [PDF]

Sci Rep
Huang G, Zhu Z, Dai F, Zhang X, Bai G, Zhang Y.   +5 more
europepmc   +1 more source

Rational Design of Weakly‐Solvating Molecules for Salt‐In‐Pre‐Ionic‐Liquid Electrolytes for Li Metal Batteries

Advanced Science, EarlyView.
The weakly‐solvating TFMSPyr electrolyte tailors the Li+ solvation structure by suppressing solvent coordination and promoting anion‐dominated solvation. This unique solvation environment induces preferential anion decomposition at electrode interfaces, forming robust inorganic rich S/CEI.
Bishnu P. Thapaliya, Vaidyanathan Sethuraman, Naresh C. Osti, Arvind Ganesan, K. Shawn Reeves, Michael J. Zachman, Albina Y. Borisevich, Harry M. Meyer III, Xiao‐Guang Sun, Eugene Mamontov, Lei Cheng, Sheng Dai   +11 more
wiley   +1 more source