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Journal of Molecular Graphics & Modelling|February 2, 2024
Single-and double transition metal atoms anchored C2N as a high-activity catalyst for CO oxidation: A first-principles studyS Abdel Aal, K A Soliman, A S ShalabiJournal of Molecular Graphics & Modelling|February 3, 2024
BioProtIS: Streamlining protein-ligand interaction pipeline for analysis in genomic and transcriptomic explorationGraziela Sória Virgens, Júlia Oliveira, Maria Izadora Oliveira Cardoso, et al.Journal of Molecular Graphics & Modelling|May 22, 2024
Theoretical design of alkaline earthides M+(36 adz) Be- (M+ = V, Cr, Mn, Fe, Co, Ni, Cu, and Zn) with excellent nonlinear optical response and ultraviolet transparencyJabir Hussain, Riaz Hussain, Ajaz Hussain, et al.Journal of Molecular Graphics & Modelling|June 2, 2024
The binding of diruthenium (II,III) and dirhodium (II,II) paddlewheel complexes at DNA/RNA nucleobases: Computational evidences of an appreciable selectivity toward the AU base pairsIogann Tolbatov, Paolo Umari, Alessandro MarroneJournal of Molecular Graphics & Modelling|June 5, 2024
Combined experimental and computational investigation of tetrabutylammonium bromide-carboxylic acid-based deep eutectic solventsSahar Shokri, Nosaibah Ebrahimi, Rahmat SadeghiJournal of Molecular Graphics & Modelling|May 15, 2024
First-principles calculation on electronic properties of hydrogen evolution reaction of Ni-based electrode surfaces with different monatomic dopingJianping Zeng, Yan Zhang, Shuyu Zeng, et al.Journal of Molecular Graphics & Modelling|April 27, 2024
DRTerHGAT: A drug repurposing method based on the ternary heterogeneous graph attention networkHongjian He, Jiang Xie, Dingkai Huang, et al.Journal of Molecular Graphics & Modelling|June 22, 2024
Dynamics of nucleoplasm in human leukemia cells: A thrust towards designing anti-leukemic agentsHridoy R BairagyaJournal of Molecular Graphics & Modelling|June 9, 2024
Prediction of binding affinity and enthalpy of CB7 with alkaloids by attach-pull-release molecular dynamics simulations studyXiru Wu, Lingzhi Wang, Yuan Qin, et al.Journal of Molecular Graphics & Modelling|May 26, 2024
A theoretical investigation for improving the performance of non-fullerene organic solar cells through side-chain engineering of BTR non-fused-ring electron acceptorsSidra Moeed, R Bousbih, Ali Raza Ayub, et al.Pageof 408