Research field (2)：
Functional solid-state chemistry
, Basic physical chemistry
Research keywords (4)：
Computational Chemistry
, Electronic Structure Theory
, Quantum Chemistry
, Physical Chemistry
Papers (117)：
Kazuma Uemura, Masaaki Saitow, Takaki Ishimaru, Takeshi Yanai. Local N-electron valence state perturbation theory using pair-natural orbitals based on localized virtual molecular orbitals. The Journal of Chemical Physics. 2023. 158. 15
Kazuhiro J. Fujimoto, Fumika Minowa, Michiya Nishina, Shunta Nakamura, Sayaka Ohashi, Kota Katayama, Hideki Kandori, Takeshi Yanai. Molecular Mechanism of Spectral Tuning by Chloride Binding in Monkey Green Sensitive Visual Pigment. The Journal of Physical Chemistry Letters. 2023. 14. 7. 1784-1793
Tsubasa Iino, Toru Shiozaki, Takeshi Yanai. Algorithm for analytic nuclear energy gradients of state averaged DMRG-CASSCF theory with newly derived coupled-perturbed equations. The Journal of Chemical Physics. 2023. 158. 5
Naoki Noto, Akira Yada, Takeshi Yanai, Susumu Saito. Machine-Learning Classification for the Prediction of Catalytic Activity of Organic Photosensitizers in the Nickel(II)-Salt-Induced Synthesis of Phenols. Angewandte Chemie International Edition. 2023. 62. 11
Conner Masteran, Ashutosh Kumar, Nakul Teke, Bimal Gaudel, Takeshi Yanai, Edward F. Valeev. Comment on “Canonical transcorrelated theory with projected Slater-type geminals” [J. Chem. Phys. 136, 084107 (2012)]. The Journal of Chemical Physics. 2023. 158. 5
multireference electronic structure theory based on Ab initio density matrix normalization group. Molecular Science. 2014. 8. A0069
R. J. Harrison, G. I.nn, Z. Gan, T. Yanai, S. Sugiki, A. Beste, G. Beylkin. Multiresolution computational chemistry. J. Phys.: Conf. Ser. 2005. 16. 243-246
