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GronOR: Scalable and Accelerated Nonorthogonal Configuration Interaction for Molecular Fragment Wave Functions

Memorial Viewpoint for Joop van Lenthe

On the role of dynamic electron correlation in non-orthogonal configuration interaction with fragments

Strategies for Enhancing the Dielectric Constant of Organic Materials

Q-Force: Quantum Mechanically Augmented Molecular Force Fields

GronOR: Massively parallel and GPU-accelerated non-orthogonal configuration interaction for large molecular systems

How Ethylene Glycol Chains Enhance the Dielectric Constant of Organic Semiconductors: Molecular Origin and Frequency Dependence

Orbital Decomposition of the Carbon Chemical Shielding Tensor in Gold(I) N-Heterocyclic Carbene Complexes

Pre-exascale accelerated application development: The ORNL Summit experience

Reduced Common Molecular Orbital Basis for Nonorthogonal Configuration Interaction

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