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Ab initio molecular dynamics investigation of the structure and the noncollinear magnetism in liquid oxygen: Occurrence of O-4 molecular units

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Ab initio molecular dynamics investigation of the structure and the noncollinear magnetism in liquid oxygen: Occurrence of O-4 molecular units

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Encoding quantum-chemical knowledge into machine-learning models of complex molecular properties

Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

A recipe for cracking the quantum scaling limit with machine learned electron densities

Gas/Surface reactions probed by reflection absorption infrared spectroscopy

Structure determination of an amorphous drug through large-scale NMR predictions

Role of OH Intermediates during the Au Oxide Electro-Reduction at Low pH Elucidated by Electrochemical Surface-Enhanced Raman Spectroscopy and Implicit Solvent Density Functional Theory

Determination and evaluation of the nonadditivity in wetting of molecularly heterogeneous surfaces

Alignment of energy levels in amorphous oxides and at semiconductor-water interfaces

Gas-Phase Ozone Reactions with a Structurally Diverse Set of Molecules: Barrier Heights and Reaction Energies Evaluated by Coupled Cluster and Density Functional Theory Calculations

Synergy of classical and quantum computational methods to investigate the properties of microporous materials