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Sponsored Artificial Intelligence: A Modern Approach, Global Edition Artificial Intelligence: A Modern Approach, Global Edition

Author

Daisuke Yokogawa

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Open access Aug 2026

Self-Consistent Incorporation of Generalized Born Model into RCI-LC-DFTB for Photoinduced Charge-Separated States.

The self-consistent incorporation of Generalized Born (GB) model into the restriction-based configuration interaction long-range corrected density functional tight binding (RCI-LC-DFTB) framework enables a state-specific description of solvent polarization effects in photoinduced charge-separated (CS) states. In this s...

Ji Huang, T. Kowalczyk, Daisuke Yokogawa · 0 citations
Jul 2026

DFTB-Based Validation of Molecules Generated by Reversible Junction Tree Reinforcement Learning: A Case Study on Molecular Solar Thermal Fuels

Machine-learning methods are widely used for molecular generation across vast chemical spaces. However, most studies evaluate model performance using empirical descriptors such as logP and molecular weight, which do not indicate whether generated molecules satisfy target properties. Moreover, when generative models pro...

Qingyu Zhu, Ryan T. Lingg, Ian McCleary et al. · 0 citations

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