Unveiling the therapeutic potential of azopyridine derivatives for trypsin inhibition: a DFT and In-Vitro approach
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Nucleation of multi-species crystals: methane cleatrate hydrates, a playground for classical force models
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Application of the flexible and polarisable hydration ion model to study Th(IV) aqueous solutions
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First-principles calculations to investigate thermodynamic, mechanical and electronic properties of Penta-C72 carbon under pressure effect
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A DFT study on antimonene as a drug delivery vehicle for carmustine, lomustine and nitrosourea anticancer drugs
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Quantitative structure-property relationship of glass transition temperatures for organic compounds
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Density functional theory for responsive hard-sphere fluids
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Quantum-chemical study of atomic X30 trefoil knots with X = {H, He, Li, Be, B, C}*
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Thermo-Magnetic properties of non-relativistic particles under the effect of energy-dependent Hellmann potential
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A DFT study of µ4-Hg bridge compounds
.