Ikabata Y - Search Results

1

Tetraaryldiborane(4) Can Emit Dual Fluorescence Responding to the Structural Change around the B-B Bond.

Shoji Y, Tanaka N, Ikabata Y, Sakai H, Hasobe T, Koch N, Nakai H, Fukushima T. Shoji Y, et al. Among authors: ikabata y. Angew Chem Int Ed Engl. 2022 Jan 3;61(1):e202113549. doi: 10.1002/anie.202113549. Epub 2021 Nov 18. Angew Chem Int Ed Engl. 2022. PMID: 34677888

2

Interpretation of intermolecular geometric isotope effect in hydrogen bonds: nuclear orbital plus molecular orbital study.

Ikabata Y, Imamura Y, Nakai H. Ikabata Y, et al. J Phys Chem A. 2011 Mar 3;115(8):1433-9. doi: 10.1021/jp111062n. Epub 2011 Feb 9. J Phys Chem A. 2011. PMID: 21306139

3

Extension of local response dispersion method to excited-state calculation based on time-dependent density functional theory.

Ikabata Y, Nakai H. Ikabata Y, et al. J Chem Phys. 2012 Sep 28;137(12):124106. doi: 10.1063/1.4754508. J Chem Phys. 2012. PMID: 23020323

4

Local response dispersion method in periodic systems: Implementation and assessment.

Ikabata Y, Tsukamoto Y, Imamura Y, Nakai H. Ikabata Y, et al. J Comput Chem. 2015 Feb 15;36(5):303-11. doi: 10.1002/jcc.23807. Epub 2014 Dec 8. J Comput Chem. 2015. PMID: 25487530

5

Effect of Hartree-Fock exact exchange on intramolecular magnetic coupling constants of organic diradicals.

Cho D, Ko KC, Ikabata Y, Wakayama K, Yoshikawa T, Nakai H, Lee JY. Cho D, et al. Among authors: ikabata y. J Chem Phys. 2015 Jan 14;142(2):024318. doi: 10.1063/1.4905561. J Chem Phys. 2015. PMID: 25591364

6

The divide-and-conquer second-order proton propagator method based on nuclear orbital plus molecular orbital theory for the efficient computation of proton binding energies.

Tsukamoto Y, Ikabata Y, Romero J, Reyes A, Nakai H. Tsukamoto Y, et al. Among authors: ikabata y. Phys Chem Chem Phys. 2016 Oct 5;18(39):27422-27431. doi: 10.1039/c6cp03786k. Phys Chem Chem Phys. 2016. PMID: 27711434

7

Unveiling a New Aspect of Simple Arylboronic Esters: Long-Lived Room-Temperature Phosphorescence from Heavy-Atom-Free Molecules.

Shoji Y, Ikabata Y, Wang Q, Nemoto D, Sakamoto A, Tanaka N, Seino J, Nakai H, Fukushima T. Shoji Y, et al. Among authors: ikabata y. J Am Chem Soc. 2017 Feb 22;139(7):2728-2733. doi: 10.1021/jacs.6b11984. Epub 2017 Feb 13. J Am Chem Soc. 2017. PMID: 28135418

8

Quantum chemical approach for positron annihilation spectra of atoms and molecules beyond plane-wave approximation.

Ikabata Y, Aiba R, Iwanade T, Nishizawa H, Wang F, Nakai H. Ikabata Y, et al. J Chem Phys. 2018 May 14;148(18):184110. doi: 10.1063/1.5019805. J Chem Phys. 2018. PMID: 29764133

9

Semi-local machine-learned kinetic energy density functional with third-order gradients of electron density.

Seino J, Kageyama R, Fujinami M, Ikabata Y, Nakai H. Seino J, et al. Among authors: ikabata y. J Chem Phys. 2018 Jun 28;148(24):241705. doi: 10.1063/1.5007230. J Chem Phys. 2018. PMID: 29960373

10

Erratum: "Semi-local machine-learned kinetic energy density functional with third-order gradients of electron density" [J. Chem. Phys. 148, 241705 (2018)].

Seino J, Kageyama R, Fujinami M, Ikabata Y, Nakai H. Seino J, et al. Among authors: ikabata y. J Chem Phys. 2018 Aug 21;149(7):079901. doi: 10.1063/1.5049687. J Chem Phys. 2018. PMID: 30134665 No abstract available.

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