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Modeling electronic response properties with an explicit-electron machine learning potential
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Analyzing the Behavior of Spin Phases in External Magnetic Fields by Means of Spin-Constrained States
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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
- A1
- open access
ReaxFF parameter optimization with Monte-Carlo and evolutionary algorithms : guidelines and insights
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- Journal Article
- A1
- open access
Modeling the structural and thermal properties of loaded metal–organic frameworks : an interplay of quantum and anharmonic fluctuations
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- Journal Article
- A1
- open access
Three-legged tree tensor networks with SU(2) and molecular point group symmetry
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- Journal Article
- A1
- open access
Ab initio evaluation of Henry coefficients using importance sampling
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- Journal Article
- A1
- open access
T3NS : three-legged tree tensor network states
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The importance of cell shape sampling to accurately predict flexibility in metal-organic frameworks