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Journal of Molecular Modeling|August 9, 2023
Effect of solvents on intra- and inter-molecular interactions of oligothiophenesFeride AkmanJournal of Molecular Modeling|August 1, 2023
Stability, electronic and catalytic properties of ConMoP(n = 1 ~ 5) clusters: A DFT studyTinghui Wu, Zhigang Fang, Zhiyao Wang, et al.Journal of Molecular Modeling|August 24, 2023
Nanoscale friction behavior and deformation during copper chemical mechanical polishing processThi-Thuy Binh Ngo, Van-Thuc Nguyen, Te-Hua FangJournal of Molecular Modeling|August 23, 2023
A DFT investigation of the catalytic oxidation of benzyl alcohol using graphene oxideHassan Chataoui, Ayoub Abdelkader Mekkaoui, Hamid Elmouli, et al.Journal of Molecular Modeling|August 22, 2023
In silico investigation of a novel anti-EGFR scFv-IL-24 fusion protein induces apoptosis in malignant cellsZaroon, Numan Yousaf, Shakira Aslam, et al.Journal of Molecular Modeling|September 5, 2023
The reaction of pristine and Rh-doped SnO2 clusters with acetone: Application of Evans-Polanyi principle to transition state theoryMudar Ahmed AbdulsattarJournal of Molecular Modeling|August 28, 2023
The FP-LAPW/GAM-MPW1K approach: a reliable abinitio method for calculating the band gap of II-VI semiconductors monochalcogenidesAmor Toumiat, Abdelghani MayJournal of Molecular Modeling|June 28, 2023
Conceptual DFT, machine learning and molecular docking as tools for predicting LD50 toxicity of organothiophosphatesUriel J Rangel-Peña, Luis A Zárate-Hernández, Rosa L Camacho-Mendoza, et al.Journal of Molecular Modeling|June 13, 2023
Relativistic four-component MRCISD+Q calculations of the six lowest valence states of molecular anion including breit interactionsLuiz Guilherme Machado de Macedo, Yasmin Celen de Castro Vieira, Rhuiago Mendes de Oliveira, et al.Journal of Molecular Modeling|June 1, 2023
Introducing a novel C50N10 azafullerene with chained nitrogen atoms on a buckyball pole: structure, stability, vibration, and electronic propertiesA-Reza Nekoei, Sanaz Haghgoo, Zahra Hamzavi HamzekhaniPageof 696