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Quantum chemistry

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Quantum chemistry

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Unveiling the electronic transformations in the semi-metallic correlated-electron transitional oxide Mo8O23

Quantum mechanical static dipole polarizabilities in the QM7b and AlphaML showcase databases

UV and IR Spectroscopy of Transition Metal–Crown Ether Complexes in the Gas Phase: Mn2+(benzo-15-crown-5)(H2O)0–2

Mechanisms of fluorescence quenching in prototypical aggregation-induced emission systems: excited state dynamics with TD-DFTB

Koopmans Meets Bethe-Salpeter: Excitonic Optical Spectra without GW

Continuum models of the electrochemical diffuse layer in electronic-structure calculations

Molecular tunability of surface-functionalized metal nanocrystals for selective electrochemical CO2 reduction

MiMiC: A Novel Framework for Multiscale Modeling in Computational Chemistry

Polyelectrolytes induce water-water correlations that result in dramatic viscosity changes and nuclear quantum effects

Experimental evidence for long-range stabilizing and destabilizing interactions between charge and radical sites in distonic ions