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Quantum free energy profiles for molecular proton transfers
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Sensitivity Analysis for ReaxFF Reparametrization Using the Hilbert–Schmidt Independence Criterion
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DFT-quality adsorption simulations in metal–organic frameworks enabled by machine learning potentials
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- Journal Article
- A1
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Analyzing the behavior of spin phases in external magnetic fields by means of spin-constrained states
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- Journal Article
- A1
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Modeling electronic response properties with an explicit-electron machine learning potential
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Q-Force : quantum mechanically augmented molecular force fields
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Quantifying delocalization and static correlation errors by imposing (spin)population redistributions through constraints on atomic domains
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- Journal Article
- A1
- open access
Reduced common molecular orbital basis for nonorthogonal configuration interaction
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- Journal Article
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- open access
ReaxFF parameter optimization with Monte-Carlo and evolutionary algorithms : guidelines and insights
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- Journal Article
- A1
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Modeling the structural and thermal properties of loaded metal–organic frameworks : an interplay of quantum and anharmonic fluctuations