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The Journal of Chemical Physics|September 14, 2010
Communication: Novel quantum states of electron spins in polycarbenes from ab initio density matrix renormalization group calculationsWataru Mizukami, Yuki Kurashige, Takeshi YanaiThe Journal of Chemical Physics|February 8, 2023
Algorithm for analytic nuclear energy gradients of state averaged DMRG-CASSCF theory with newly derived coupled-perturbed equationsTsubasa Iino, Toru Shiozaki, Takeshi YanaiThe Journal of Chemical Physics|September 1, 2022
A local pair-natural orbital-based complete-active space perturbation theory using orthogonal localized virtual molecular orbitalsMasaaki Saitow, Kazuma Uemura, Takeshi YanaiJournal of Computational Chemistry|May 16, 2002
Relativistic electronic structure theoryTakahito Nakajima, Takeshi Yanai, Kimihiko HiraoThe Journal of Chemical Physics|December 17, 2025
Analytical nuclear gradients for second-order Møller-Plesset perturbation theory using pair-natural orbitals based on localized virtual molecular orbitalsManami Hayashi, Masaaki Saitow, Takeshi YanaiJournal of Chemical Theory and Computation|December 5, 2025
Large-Scale Modeling of Proton-Coupled Electron Transfer Based on Block-Localized Kohn-Sham OrbitalsLukas Lampe, Takeshi Yanai, Johannes NeugebauerThe Journal of Physical Chemistry Letters|January 26, 2021
Interpretation of Exchange Interaction through Orbital EntanglementJakub Chalupský, Martin Srnec, Takeshi YanaiJournal of the American Chemical Society|January 18, 2024
Spin Coupling Effect on Geometry-Dependent X-Ray Absorption of DiradicalsScott M Garner, Eric A Haugen, Stephen R Leone, et al.ACS Physical Chemistry Au|November 30, 2023
Theoretical Insight into the Effect of Phosphorus Oxygenation on Nonradiative Decays: Comparative Analysis of P-Bridged Stilbene AnalogsNaoto Inai, Shigehiro Yamaguchi, Takeshi YanaiThe Journal of Chemical Physics|February 23, 2026
Concerted proton-electron transfer via vibration correlation function approach with effective anharmonicity: Beyond classical approximation with Duschinsky effectsTsubasa Iino, Shion Sendo, Takeshi YanaiPageof 29