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Amphipathic Side Chain of a Conjugated Polymer Optimizes Dopant Location toward Efficient N-Type Organic Thermoelectrics

Electronic couplings for singlet fission: Orbital choice and extrapolation to the complete basis set limit

Engineering Long-Range Order in Supramolecular Assemblies on Surfaces: The Paramount Role of Internal Double Bonds in Discrete Long-Chain Naphthalenediimides

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

N-type organic thermoelectrics: demonstration of ZT > 0.3

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

Resolving Donor-Acceptor Interfaces and Charge Carrier Energy Levels of Organic Semiconductors with Polar Side Chains

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