Yanai T - Search Results

1

Thermally Stable Array of Discrete C₆₀s on a Two-Dimensional Crystalline Adlayer of Macrocycles both in Vacuo and under Ambient Pressure.

Kawano SI, Nakaya M, Saitow M, Ishiguro A, Yanai T, Onoe J, Tanaka K. Kawano SI, et al. Among authors: yanai t. J Am Chem Soc. 2022 Apr 20;144(15):6749-6758. doi: 10.1021/jacs.1c13610. Epub 2022 Mar 22. J Am Chem Soc. 2022. PMID: 35315659

2

Multireference configuration interaction theory using cumulant reconstruction with internal contraction of density matrix renormalization group wave function.

Saitow M, Kurashige Y, Yanai T. Saitow M, et al. Among authors: yanai t. J Chem Phys. 2013 Jul 28;139(4):044118. doi: 10.1063/1.4816627. J Chem Phys. 2013. PMID: 23901971

3

Radical O-O coupling reaction in diferrate-mediated water oxidation studied using multireference wave function theory.

Kurashige Y, Saitow M, Chalupský J, Yanai T. Kurashige Y, et al. Among authors: yanai t. Phys Chem Chem Phys. 2014 Jun 28;16(24):11988-99. doi: 10.1039/c3cp55225j. Phys Chem Chem Phys. 2014. PMID: 24686771

4

Fully Internally Contracted Multireference Configuration Interaction Theory Using Density Matrix Renormalization Group: A Reduced-Scaling Implementation Derived by Computer-Aided Tensor Factorization.

Saitow M, Kurashige Y, Yanai T. Saitow M, et al. Among authors: yanai t. J Chem Theory Comput. 2015 Nov 10;11(11):5120-31. doi: 10.1021/acs.jctc.5b00270. Epub 2015 Oct 13. J Chem Theory Comput. 2015. PMID: 26574310

5

Multistate Complete-Active-Space Second-Order Perturbation Theory Based on Density Matrix Renormalization Group Reference States.

Yanai T, Saitow M, Xiong XG, Chalupský J, Kurashige Y, Guo S, Sharma S. Yanai T, et al. J Chem Theory Comput. 2017 Oct 10;13(10):4829-4840. doi: 10.1021/acs.jctc.7b00735. Epub 2017 Sep 26. J Chem Theory Comput. 2017. PMID: 28881132

6

A multireference coupled-electron pair approximation combined with complete-active space perturbation theory in local pair-natural orbital framework.

Saitow M, Yanai T. Saitow M, et al. Among authors: yanai t. J Chem Phys. 2020 Mar 21;152(11):114111. doi: 10.1063/1.5142622. J Chem Phys. 2020. PMID: 32199413

7

Multireference Perturbation Theory Combined with PCM and RISM Solvation Models: A Benchmark Study for Chemical Energetics.

Saitow M, Hori K, Yoshikawa A, Shimizu RY, Yokogawa D, Yanai T. Saitow M, et al. Among authors: yanai t. J Phys Chem A. 2021 Sep 23;125(37):8324-8336. doi: 10.1021/acs.jpca.1c05944. Epub 2021 Sep 13. J Phys Chem A. 2021. PMID: 34516121

8

A local pair-natural orbital-based complete-active space perturbation theory using orthogonal localized virtual molecular orbitals.

Saitow M, Uemura K, Yanai T. Saitow M, et al. Among authors: yanai t. J Chem Phys. 2022 Aug 28;157(8):084101. doi: 10.1063/5.0094777. J Chem Phys. 2022. PMID: 36050040

9

Impact of Hydrophobic/Hydrophilic Balance on Aggregation Pathways, Morphologies, and Excited-State Dynamics of Amphiphilic Diketopyrrolopyrrole Dyes in Aqueous Media.

Fukaya N, Ogi S, Sotome H, Fujimoto KJ, Yanai T, Bäumer N, Fernández G, Miyasaka H, Yamaguchi S. Fukaya N, et al. Among authors: yanai t. J Am Chem Soc. 2022 Dec 14;144(49):22479-22492. doi: 10.1021/jacs.2c07299. Epub 2022 Dec 2. J Am Chem Soc. 2022. PMID: 36459436

10

Local N-electron valence state perturbation theory using pair-natural orbitals based on localized virtual molecular orbitals.

Uemura K, Saitow M, Ishimaru T, Yanai T. Uemura K, et al. Among authors: yanai t. J Chem Phys. 2023 Apr 21;158(15):154110. doi: 10.1063/5.0143793. J Chem Phys. 2023. PMID: 37094010

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