DFT, Monte Carlo and molecular dynamics simulations for the prediction of corrosion inhibition efficiency of novel pyrazolylnucleosides on Cu(111) surface in acidic media
利用密度泛函理论（DFT）、蒙特卡罗模拟和分子动力学模拟预测新型吡唑基核苷在酸性介质中对Cu(111)表面的腐蚀抑制效率。
期刊:Scientific Reports
影响因子:3.9
doi:10.1038/s41598-021-82927-5
Oukhrib, Rachid; Abdellaoui, Youness; Berisha, Avni; Abou Oualid, Hicham; Halili, Jeton; Jusufi, Kaltrina; Ait El Had, Mustapha; Bourzi, Hassan; El Issami, Souad; Asmary, Fatmah Ali; Parmar, Virinder S; Len, Christophe
