Complexes of H2 with second to fourth row AHn hydrides. AHn+2 molecules
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Assessment of heat shock protein 90 and epidermal growth factor receptor inhibitory potential of natural compounds from Calophyllum membranaceum and Leonurus sibiricus via molecular dynamics simulations and binding free energy calculations
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The exact tunnelling splitting of malonaldehyde from symmetrized path-integral molecular dynamics
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Self-organisation of planar and tripod-shaped DNA stars confined to the water–air interface
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Classical density functional theory for alkane adsorption in cationic Faujasites: comparison with grand canonical Monte Carlo simulations
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Accurate differential cross sections for full-dimensional tetratomic reactive scatterings of H2/D2 + OH → H2O/HOD + H/D: the interaction-asymptotic region decomposition approach
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Theoretical insights into solvent polarity associated ESIPT behaviour for 2-(benzo[d]thiazol-2-yl)-4-(diphenylamino)phenol fluorophore
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Using an uncontracted inter-molecular basis to assess the convergence of contracted inter-molecular bases when computing the spectrum of H2O-CO
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Verification of the modified Bixon-Jortner-Plotnikov model by calculating rates of non-adiabatic transitions in aromatic compounds
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Evaporation characteristics of heat pipes with sub-critical nanopores
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