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  1. 1
    A theoretical study of the electron paramagnetic resonance spectra and local environment in copper(II) complexes with different imidazole and chlorido ligands

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  2. 2
    Solvent effects in four-component relativistic electronic structure theory based on the reference interaction-site model

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  3. 3
    Solution state structure and equilibria of lanthanide (fod)3 complexes revisited A 1 H, 13 C and 19 F nuclear magnetic resonance study of Eu(fod)3

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  4. 4
    Mechanism of the O2 (1 Δg ) generation from the Cl2 /H2 O2 basic aqueous solution explored by the combined ab initio calculation and nonadiabatic dynamics simulation

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  5. 5
    Optimization and transferability of non-electrostatic repulsion in the polarizable density embedding model

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  6. 6
    Theoretical study addressing the effects of tautomerism and explicit/implicit water molecules on NQR and NMR parameters of tetrazole-5-thione

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  7. 7
    Influence of a polarizable surrounding on the electronically excited states of aggregated perylene materials

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  8. 8
    Dividing a complex reaction involving a hypervalent iodine reagent into three limiting mechanisms by ab initio molecular dynamics

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  9. 9
    Three-dimensional reference interaction site model self-consistent field analysis of solvent and substituent effects on the absorption spectra of Brooker's merocyanine

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  10. 10
    The solvent effect on two competing reaction mechanisms involving hypervalent iodine reagents (λ(3)-iodanes) facing the limit of the stationary quantum chemical approach

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  11. 11
    Chemically intuitive indices for charge-transfer excitation based on SAC-CI and TD-DFT calculations

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