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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

Two different mechanisms of stabilization of regular pi-stacks of radicals in switchable dithiazolyl-based materials

Understanding Trends in Molecular Bond Angles

Reorganization of Intermolecular Interactions in the Polymorphic Phase Transition of a Prototypical Dithiazolyl-Based Bistable Material

Singlet Fission Rate: Optimized Packing of a Molecular Pair. Ethylene as a Model

Structure and photophysics of indigoids for singlet fission: Cibalackrot

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