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1670 积分 2024-09-05 加入
Structural Dynamics of Carbon Dots in Water and N,N-Dimethylformamide Probed by All-Atom Molecular Dynamics Simulations
9天前
已完结
A DFT and Molecular Correlational Analysis on Newly Designed Silicon-Carbide Quantum Dots with Extended Acceptors for their Photovoltaic Performance
11天前
已完结
Surface modification of transition metals (TM: Mn, Fe, Co) decorated Pt-doped carbon quantum dots (Pt@CQDs) nanostructure as nonenzymatic sensors for nitrotyrosine (a biomarker for Alzheimer): Perspective from density functional theory
11天前
已完结
Lethal DNA damage caused by ion-induced shock waves in cells
17天前
已完结
Modeling the effect of ion‐induced shock waves and DNA breakage with the reactive CHARMM force field
17天前
已完结
On the accurate calculation of polarizabilities and second hyperpolarizabilities of polyacetylene oligomer chains using the CAM-B3LYP density functional
1个月前
已完结
Unraveling the Sensing Mechanism of Probe BTFMB for H2O2 Detection: A Theoretical Study
2个月前
已完结
Insight into Photocatalytic CO2 reduction on TiO2-supported Cu nanorod: A DFT study on reaction mechanism and selectivity
2个月前
已完结
Weakened Interfacial Hydrogen Bond Connectivity Drives Selective Photocatalytic Water Oxidation toward H2O2 at Water/Brookite-TiO2 Interface
2个月前
已完结
General Rules of Coverage-Affected Activity Trends and a Widened Optimal Adsorption Energy Zone in Locating the Catalyst
2个月前
已完结
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