Results 141 to 150 of about 81,085 (254)
Atomistic Simulation of Lysozyme in Solutions Crowded by Tetraethylene Glycol: Force Field Dependence. [PDF]
Molecules, 2022 Liu D, Qiu Y, Li Q, Zhang H.
europepmc +1 more source
Photoswitchable Conductive Metal–Organic Frameworks
Advanced Functional Materials, EarlyView.A conductive material where the conductivity can be modulated remotely by irradiation with light is presented. It is based on films of conductive metal–organic framework type Cu3(HHTP)2 with embedded photochromic molecules such as azobenzene, diarylethene, spiropyran, and hexaarylbiimidazole in the pores.
Yidong Liu +5 more
wiley +1 more source
Atomistic simulation study of Li5GaO4 for lithium-ion batteries
AIP AdvancesThe advancement of rechargeable batteries for electronic devices requires continuous development of innovative materials for anodes, cathodes, and electrolytes. Li5GaO4 stands out as a promising electrode material for lithium-ion batteries, demonstrating
Sathiyamoorthy Mathushan +3 more
doaj +1 more source
Advanced Functional Materials, EarlyView.The separation of Helium gas from natural gas is challenging but highly important. MIL‐116(Ga), a “non‐porous” metal–organic framework is used as a molecular sieve to separate He from CH4. Druse‐like MIL‐116(Ga) particles are integrated into polysulfone mixed matrix membranes.
Ayisha Komal +10 more
wiley +1 more source
Interactions Between Nucleosomes: From Atomistic Simulation to Polymer Model. [PDF]
Front Mol Biosci, 2021 Zhang C, Huang J.
europepmc +1 more source
Advanced Functional Materials, EarlyView.This work explores Li‐substituted P2 layered oxides for Na‐ion batteries by crystallographic and electrochemical studies. The effect of lithium on superstructure orderings, on phase transitions during synthesis and electrochemical cycling and on the interplay of O‐ versus TM‐redox is revealed via various advanced techniques, including semi‐simultaneous
Mingfeng Xu +5 more
wiley +1 more source
Reaction prediction via atomistic simulation: from quantum mechanics to machine learning. [PDF]
iScience, 2021 Kang PL, Liu ZP.
europepmc +1 more source
Enhancing Low‐Temperature Performance of Sodium‐Ion Batteries via Anion‐Solvent Interactions
Advanced Functional Materials, EarlyView.DOL is introduced into electrolytes as a co‐solvent, increasing slat solubility, ion conductivity, and the de‐solvent process, and forming an anion‐rich solvent shell due to its high interaction with anion. With the above virtues, the batteries using this electrolyte exhibit excellent cycling stability at low temperatures. Abstract Sodium‐ion batteries
Cheng Zheng +7 more
wiley +1 more source
The influence of single-point mutation D614G on the binding process between human angiotensin-converting enzyme 2 and the SARS-CoV-2 spike protein-an atomistic simulation study. [PDF]
RSC Adv, 2023 Shi C, Jiao Y, Yang C, Sun Y.
europepmc +1 more source
Advanced Functional Materials, EarlyView.This work demonstrates the successful integration of a phenanthroline‐based 2D COF with MnI catalytic sites into a catholyte‐free membrane‐electrode‐assembly cell for CO2 electroreduction. The crystalline COF actively suppresses Mn⁰–Mn⁰ dimerization, achieving a turnover frequency of 617 h⁻¹ at 2.8 V (full‐cell potential), and enabling stable operation.
Laura Spies +8 more
wiley +1 more source