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Solar Cell JPCA
- Role of Size and Composition on the Design of Superalkalis
- Metal-to-Ligand Charge-Transfer Spectrum of a Ru-Bipyridine-Sensitized TiO2 Cluster from Embedded Multiconfigurational Excited-State Theory
- Twisted Intramolecular Charge Transfer (TICT) Controlled by Dimerization: An Overlooked Piece of the TICT Puzzle
- Assessment of New Expanded Porpholactones as UV/Vis/NIR Chromophores for Dye-Sensitized Solar Cell Applications
- Density Functional Theory Investigation of Fulvene-Derivatized Fullerenes as Candidates for Organic Solar Cells
- SCC-DFTB Parameters for Fe-C Interactions
- Evaluation of Single-Reference DFT-Based Approaches for the Calculation of Spectroscopic Signatures of Excited States Involved in Singlet Fission
- Machine-Learning Guided Quantum Chemical and Molecular Dynamics Calculations to Design Novel Hole-Conducting Organic Materials
- Theoretical Molecular Design of Phenanthrenes for Singlet Fission by Diazadibora-Substitution
- Incorporating Solution-Processed Mesoporous WO3 as an Interfacial Cathode Buffer Layer for Photovoltaic Applications
