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

Author

Tetsuya Taketsugu

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Open access Sep 2026

Visualizing electron flow at transition states by natural reaction orbitals.

Transition-state analysis in quantum chemistry provides structural and energetic information but does not directly reveal how electron density is redistributed at the onset of bond reorganization. Although frontier-orbital theory is highly effective for predicting reactivity from reactant molecules, it is less suited t...

Tatsuhiro Nakanishi, Yuriko Ono, Hiroki Hayashi et al. · 0 citations
Jul 2026

Spin-Projected Divide-and-Conquer Unrestricted Self-Consistent Field: Practical Linear-Scaling Approaches for Static Correlation.

The spin-unrestricted Hartree-Fock (UHF) method effectively accounts for static electron correlation, albeit at the expense of broken spin symmetry in the wavefunction. Such broken-symmetry UHF solutions suffer from spin contamination, which degrades the accuracy of molecular properties and excited-state calculations....

Takeshi Yoshikawa, Sousei Kasaya, Masatsugu Nishida et al. · 0 citations
Aug 2026

Solvent-dependent nonadiabatic dynamics and excited-state branching of cis-stilbene from QM/MM-MD simulations.

Cis-stilbene exhibits ultrafast excited-state dynamics in solution, where photoisomerization and photocyclization compete on the picosecond timescale and are strongly influenced by solvent polarity. Despite extensive experimental studies, the molecular-level mechanism by which solvent environments control nonadiabatic...

Yusuke Minegishi, Satoi Wada, Takuro Tsutsumi et al. · 0 citations

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