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Mixed quantum-classical dynamics with time-dependent external fields: A time-dependent density-functional-theory approach

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Mixed quantum-classical dynamics with time-dependent external fields: A time-dependent density-functional-theory approach

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Machine-learning the electronic density of states: electronic properties without quantum mechanics

Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

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

Influence of static correlation on the magnon dynamics of an itinerant ferromagnet with competing exchange interactions: First-principles study of MnBi

Assessing the persistence of chalcogen bonds in solution with neural network potentials

Predicting molecular dipole moments by combining atomic partial charges and atomic dipoles

Predicting molecular dipole moments by combining atomic partial charges and atomic dipoles

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

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

Quantifying Electronic Phenomena in Organic Chromophores

Machine-learning the electronic density of states: electronic properties without quantum mechanics

Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

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

Influence of static correlation on the magnon dynamics of an itinerant ferromagnet with competing exchange interactions: First-principles study of MnBi

Assessing the persistence of chalcogen bonds in solution with neural network potentials

Predicting molecular dipole moments by combining atomic partial charges and atomic dipoles

Predicting molecular dipole moments by combining atomic partial charges and atomic dipoles

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

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

Quantifying Electronic Phenomena in Organic Chromophores