Electronic and magnetic properties of transition metal embedded MoSe2 monolayer and their gas adsorption
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Moving boundary truncated grid method for the Boltzmann–BGK equation: applications in computational kinetics
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Interaction of the anionic surfactant aerosol OT (AOT) with six polar solvents: a Born-Oppenheimer molecular dynamics study
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Local and global attention mechanisms synergy for material property prediction
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Theoretical and simulation study of confined oblate hard ellipsoid liquid crystals: NPT, NVT and extended restricted orientation model
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Flow-induced orientation transition in charged diblock-copolymer melts
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Correction
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Molecular mechanism of nitrocefin hydrolysis by the L1 metallo-β-lactamase: a benchmark study
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Understanding the interactions between PMMA polymer and common industrial gasses: a computational xTB, DFT, SAPT and MD study
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Excited state intramolecular proton transfer as a consequence of excited state aromaticity changes
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