T
Takeshi Yanai
Researcher at Nagoya University
Publications - 120
Citations - 20499
Takeshi Yanai is an academic researcher from Nagoya University. The author has contributed to research in topics: Density matrix renormalization group & Complete active space. The author has an hindex of 42, co-authored 97 publications receiving 17609 citations. Previous affiliations of Takeshi Yanai include National Institutes of Natural Sciences, Japan & Oak Ridge National Laboratory.
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A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
TL;DR: In this article, a new hybrid exchange-correlation functional named CAM-B3LYP is proposed, which combines the hybrid qualities of B3LYP and the long-range correction presented by Tawada et al.
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A long-range correction scheme for generalized-gradient-approximation exchange functionals
TL;DR: In this article, a new long-range correction scheme that combines generalized-gradient approximation (GGA) exchange functionals in density-functional theory (DFT) with the ab initio Hartree-Fock exchange integral by using the standard error function was proposed.
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A long-range-corrected time-dependent density functional theory
TL;DR: It was found that LC-TDDFT clearly reproduces the correct asymptotic behavior of the charge-transfer excitation energy of ethylene-tetrafluoroethylene dimer for the long intramolecular distance, unlike a conventional far-nucleus asymPTotic correction scheme.
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Orbital optimization in the density matrix renormalization group, with applications to polyenes and β-carotene
TL;DR: The resulting DMRG-CASSCF method is used to study the low-lying excited states of the all-trans polyenes up to C24H26 as well as beta-carotene, correlating with near-exact accuracy the optimized complete pi-valence space with up to 24 active electrons and orbitals.
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A pentanuclear iron catalyst designed for water oxidation
Masaya Okamura,Mio Kondo,Reiko Kuga,Yuki Kurashige,Yuki Kurashige,Takeshi Yanai,Shinya Hayami,Vijayendran K. K. Praneeth,Masaki Yoshida,Ko Yoneda,Satoshi Kawata,Shigeyuki Masaoka +11 more
TL;DR: A pentanuclear iron complex that efficiently and robustly catalyses water oxidation with a turnover frequency of 1,900 per second is reported, which is about three orders of magnitude larger than that of other iron-based catalysts.