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Augmenting genetic algorithms with machine learning for inverse molecular design

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Effective generation of heavy-atom-free triplet photosensitizers containing multiple intersystem crossing mechanisms based on deep learning

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Generative AI-powered inverse design for tailored narrowband molecular emitters

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Quantum-computing-enhanced algorithm unveils potential KRAS inhibitors

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Molecular Geometry Impact on Deep Learning Predictions of Inverted Singlet–Triplet Gaps

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Computational Investigations of the Detailed Mechanism of Reverse Intersystem Crossing in Inverted Singlet–Triplet Gap Molecules

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Excited-State Hund’s Rule Violations in Bridged [10]- and [14]Annulene Perimeters

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Exploring Chemical Space with Chemistry-Inspired Dynamic Quantum Circuits in the NISQ Era

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Ultrafast Computational Screening of Molecules with Inverted Singlet–Triplet Energy Gaps Using the Pariser–Parr–Pople Semiempirical Quantum Chemistry Method

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Leveraging the Bias‐Variance Tradeoff in Quantum Chemistry for Accurate Negative Singlet‐Triplet Gap Predictions: A Case for Double‐Hybrid DFT

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FMEA-TSTM-NNGA: A Novel Optimization Framework Integrating Failure Mode and Effect Analysis, the Taguchi Method, a Neural Network, and a Genetic Algorithm for Improving the Resistance in Dynamic Random Access Memory Components

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Searching the Best Double-Hybrid Density Functional to Correctly Predict the Singlet–Triplet Excited-State Inversion in Organic Systems

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Addressing the High-Throughput Screening Challenges of Inverted Singlet–Triplet Materials by MRSF-TDDFT

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The Role of Theoretical Calculations for INVEST Systems: Complementarity Between Theory and Experiments and Rationalization of the Results

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In Silico Chemical Experiments in the Age of AI: From Quantum Chemistry to Machine Learning and Back

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Quantifying Design Principles for Light-Emitting Materials with Inverted Singlet–Triplet Energy Gaps

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Parametrization of κ2-N,O-Oxazoline Preligands for Enantioselective Cobaltaelectro-Catalyzed C–H Activations

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Toward Circularly Polarized Luminescence from Inherently Chiral Inverted Singlet–Triplet Chromophores

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Functionalization of Clar’s Goblet Diradical with Heteroatoms: Tuning the Excited-State Energies to Promote Triplet-to-Singlet Conversion

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