An ab-initio deep neural network potential for accurate large-scale simulations of the muscovite mica-water interface
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Computational study on the electronic states of tungsten nitride molecule
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Derivation of Morse potential
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Relativistic energy spectra of diatomic molecules through the solutions of general conformable fractional (GCF) Klein-Gordon equation for Hulthen potential with position-dependent mass (PDM) and the thermodynamic properties
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High-resolution FTIR spectroscopy and analysis of the Ka = 0 ← 1 subbands of the fundamentals ν3 and ν6 of the dimer (HF)2
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Dibridged, monobridged, Y-shaped and linear structures of A2H2 molecules, with A = H, Li, Be, B, C, N, O and F. From acetylene to vinylidene
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Theoretical study of [3 + 3] annulation reaction of bromoenal with β-tetralone catalysed by N-heterocyclic carbene
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The isoniazid drug adsorption on the boron carbide graphene-like monolayer: insights from simulation in the field of medicine
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On a conjecture concerning the Fisher–Widom line and the line of vanishing excess isothermal compressibility in simple fluids
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The Kramers turnover in terms of a macro-state projection on phase space
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