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Journal of Molecular Modeling|October 24, 2023
Prospective utilization of boron nitride and beryllium oxide nanotubes for Na, Li, and K-ion batteries: a DFT-based analysisMohammed A Al-Seady, Hussein Hakim Abed, Saif M Alghazaly, et al.Journal of Molecular Modeling|November 6, 2023
Comparative analysis of electronic, magnetic, catalytic properties of clusters (PS4, CrnPS4, AlnPS4, GanPS4, n = 1 ~ 3) based on density functional theoryLi-E Liu, Zhi-Gang Fang, Jing-Li Song, et al.Journal of Molecular Modeling|November 10, 2023
Structural optimization of pyrrolopyrimidine BTK inhibitors based on molecular simulationJinping Wu, Peng Li, Xiaodie Chen, et al.Journal of Molecular Modeling|November 4, 2023
Mechanism and dynamics of Baeyer-Villiger oxidation of furfural to maleic anhydride in presence of H2O2 and Au clustersAnthony M S Pembere, Hitler Louis, Haiming WuJournal of Molecular Modeling|November 3, 2023
DFT and TDDFT exploration on the role of pyridyl ligands with copper toward bonding aspects and light harvestingMukhtar Ahmed, Manoj Kumar Gupta, Azaj AnsariJournal of Molecular Modeling|October 16, 2023
The surface chemistry of norbornadiene and norbornene on Pd(111) and Pd(100): a comparative DFT studyRavshan S ShamsievJournal of Molecular Modeling|October 14, 2023
Formation and stability of nanoscrolls composed of graphene and hexagonal boron nitride nanoribbons: insights from molecular dynamics simulationsKleuton Antunes Lopes Lima, Luiz Antonio Ribeiro JúniorJournal of Molecular Modeling|July 14, 2023
Theoretical insight into the promotion effect of potassium additive on the water-gas shift reaction over low-coordinated Au catalystsKe Pang, Ruipeng Ren, Yongkang Lv, et al.Journal of Molecular Modeling|July 12, 2023
Ortho-para interconversion of nuclear states of H2O through replica transition state: prospect of quantum entanglement at homodromic Bjerrum defect siteSanyasi SithaJournal of Molecular Modeling|July 18, 2023
Interaction of glycine with Li+ in the (H2O)n (n = 0-8) clustersYuan-Yi Li, Ren-Zhong Li, Xin-Yu WangPageof 696