Lv4
462 积分 2024-12-31 加入
Comprehensive study of 1,2,4-triazolo[1,5]benzodiazepine derivatives: Synthesis, characterization, X-ray diffraction, DFT calculations, Hirshfeld surface analysis, ADMET properties, and molecular docking
2天前
求助中
Structural elucidation, Hirshfeld surface, DFT, molecular docking and molecular dynamics studies of a novel thiazole derivative as anti-cancer drug
2天前
求助中
Synthesis, crystal structure, DFT, and drug-likeness evaluation of an oxadiazole-based compound with biological potential
2天前
求助中
Design, synthesis, structural characterization, and DFT approach of a new bis-Schiff base-derived sulfonyldianiline: Thermal and nonlinear optical performances in a fluid system
2天前
求助中
Spectroscopic, structural, and biological insights into novel naphthalene- and anthracene-based sulfonamides
2天前
求助中
TM-Doped ZnO monolayers as indoor toxic gas sensors: A first-principles study
1个月前
已完结
Adsorption of CO, NO and H 2 S on Na-modified H-GaN: A DFT study
2个月前
已完结
Adsorption of CO, NO and H 2 S on Na-modified H-GaN: A DFT study
2个月前
已完结
The performance of various GGA and LDA based mixed and improved exchange-correlation functionals for ZnO and ZnO:Mn: A first principles study
2个月前
已完结
Controlling band gap of monolayer MnCl2 with LDA+U
2个月前
已完结
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