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  1. 1
    The Structural, Electronic and Vibrational Properties of LaCrO

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  2. 2
    X2-PEC A Neural Network Model Based on Atomic Pair Energy Corrections

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  3. 3
    Band gap, Jahn-Teller deformation, octahedra rotation in transition metal perovskites LaTiO

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  4. 4
    Factor analysis of error in oxidation potential calculation A machine learning study

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  5. 5
    The balance between side-chain and backbone-driven association in folding of the α-helical influenza A transmembrane peptide

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    Accurate heats of formation of polycyclic saturated hydrocarbons predicted by using the XYG3 type of doubly hybrid functionals

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  7. 7
    A theoretical and experimental NMR study of BODIPY 493/503 difluoro{2-[1-(3,5-dimethyl-2H-pyrrol-2-ylidene-N)ethyl]-3,5-dimethyl-1H-pyrrolato-N}boron

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  8. 8
    Exchange coupling and magnetic anisotropy in a family of bipyrimidyl radical-bridged dilanthanide complexes density functional theory and ab initio calculations

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  9. 9
    Benchmarking dispersion and geometrical counterpoise corrections for cost-effective large-scale DFT calculations of water adsorption on graphene

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  10. 10
    One-bond 29Si-1H spin-spin coupling constants in the series of halosilanes benchmark SOPPA and DFT calculations, relativistic effects, and vibrational corrections

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