Research output per year
Research output per year
- 41 results
Search results
-
2023
Divide-and-Conquer Linear-Scaling Quantum Chemical Computations
Nakai, H., Kobayashi, M., Yoshikawa, T., Seino, J., Ikabata, Y. & Nishimura, Y., 2023 Jan 26, In: Journal of Physical Chemistry A. 127, 3, p. 589-618 30 p.Research output: Contribution to journal › Review article › peer-review
3 Citations (Scopus) -
2021
Database-assisted local unitary transformation method for two-electron integrals in two-component relativistic calculations
Takashima, C., Seino, J. & Nakai, H., 2021 Aug 16, In: Chemical Physics Letters. 777, 138691.Research output: Contribution to journal › Article › peer-review
Open Access2 Citations (Scopus) -
2020
Machine-learned electron correlation model based on frozen core approximation
Ikabata, Y., Fujisawa, R., Seino, J., Yoshikawa, T. & Nakai, H., 2020 Nov 14, In: Journal of Chemical Physics. 153, 18, 184108.Research output: Contribution to journal › Article › peer-review
8 Citations (Scopus) -
Orbital-free density functional theory calculation applying semi-local machine-learned kinetic energy density functional and kinetic potential
Fujinami, M., Kageyama, R., Seino, J., Ikabata, Y. & Nakai, H., 2020 Jun, In: Chemical Physics Letters. 748, 137358.Research output: Contribution to journal › Article › peer-review
Open Access26 Citations (Scopus) -
Quantum chemical reaction prediction method based on machine learning
Fujinami, M., Seino, J. & Nakai, H., 2020, In: Bulletin of the Chemical Society of Japan. 93, 5, p. 685-693 9 p.Research output: Contribution to journal › Article › peer-review
18 Citations (Scopus) -
Solvent selection scheme using machine learning based on physicochemical description of solvent molecules: Application to cyclic organometallic reaction
Fujinami, M., Maekawara, H., Isshiki, R., Seino, J., Yamaguchi, J. & Nakai, H., 2020 Jul, In: Bulletin of the Chemical Society of Japan. 93, 7, p. 841-845 5 p.Research output: Contribution to journal › Article › peer-review
6 Citations (Scopus) -
2019
Bond Energy Density Analysis Combined with Informatics Technique
Nakai, H., Seino, J. & Nakamura, K., 2019 Sept 12, In: Journal of Physical Chemistry A. 123, 36, p. 7777-7784 8 p.Research output: Contribution to journal › Article › peer-review
3 Citations (Scopus) -
Extension and acceleration of relativistic density functional theory based on transformed density operator
Ikabata, Y., Oyama, T., Hayami, M., Seino, J. & Nakai, H., 2019 Apr 28, In: Journal of Chemical Physics. 150, 16, 164104.Research output: Contribution to journal › Article › peer-review
Open Access5 Citations (Scopus) -
Machine-learned electron correlation model based on correlation energy density at complete basis set limit
Nudejima, T., Ikabata, Y., Seino, J., Yoshikawa, T. & Nakai, H., 2019 Jul 14, In: Journal of Chemical Physics. 151, 2, 024104.Research output: Contribution to journal › Article › peer-review
Open Access19 Citations (Scopus) -
Semi-local machine-learned kinetic energy density functional demonstrating smooth potential energy curves
Seino, J., Kageyama, R., Fujinami, M., Ikabata, Y. & Nakai, H., 2019 Nov, In: Chemical Physics Letters. 734, 136732.Research output: Contribution to journal › Article › peer-review
Open Access25 Citations (Scopus) -
Virtual reaction condition optimization based on machine learning for a small number of experiments in high-dimensional continuous and discrete variables
Fujinami, M., Seino, J., Nukazawa, T., Ishida, S., Iwamoto, T. & Nakai, H., 2019, In: Chemistry Letters. 48, 8, p. 961-964 4 p.Research output: Contribution to journal › Article › peer-review
10 Citations (Scopus) -
2018
Derivative of electron repulsion integral using accompanying coordinate expansion and transferred recurrence relation method for long contraction and high angular momentum
Hayami, M., Seino, J. & Nakai, H., 2018 Aug 15, In: International Journal of Quantum Chemistry. 118, 16, e25640.Research output: Contribution to journal › Article › peer-review
4 Citations (Scopus) -
Erratum: Semi-local machine-learned kinetic energy density functional with third-order gradients of electron density (Journal of Chemical Physics (2018) 148 (241705) DOI: 10.1063/1.5007230)
Seino, J., Kageyama, R., Fujinami, M., Ikabata, Y. & Nakai, H., 2018 Aug 21, In: Journal of Chemical Physics. 149, 7, 079901.Research output: Contribution to journal › Comment/debate › peer-review
Open Access -
Gauge-origin independent formalism of two-component relativistic framework based on unitary transformation in nuclear magnetic shielding constant
Hayami, M., Seino, J. & Nakai, H., 2018 Mar 21, In: Journal of Chemical Physics. 148, 11, 114109.Research output: Contribution to journal › Article › peer-review
6 Citations (Scopus) -
RAQET: Large-scale two-component relativistic quantum chemistry program package
Hayami, M., Seino, J., Nakajima, Y., Nakano, M., Ikabata, Y., Yoshikawa, T., Oyama, T., Hiraga, K., Hirata, S. & Nakai, H., 2018 Oct 15, In: Journal of Computational Chemistry. 39, 27, p. 2333-2344 12 p.Research output: Contribution to journal › Article › peer-review
Open Access13 Citations (Scopus) -
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., 2018 Jun 28, In: Journal of Chemical Physics. 148, 24, 241705.Research output: Contribution to journal › Article › peer-review
57 Citations (Scopus) -
2017
Computerized implementation of higher-order electron-correlation methods and their linear-scaling divide-and-conquer extensions
Nakano, M., Yoshikawa, T., Hirata, S., Seino, J. & Nakai, H., 2017 Nov 5, In: Journal of Computational Chemistry. 38, 29, p. 2520-2527 8 p.Research output: Contribution to journal › Article › peer-review
9 Citations (Scopus) -
Development of spin-dependent relativistic open-shell Hartree–Fock theory with time-reversal symmetry (I): The unrestricted approach
Nakano, M., Seino, J. & Nakai, H., 2017 May 15, In: International Journal of Quantum Chemistry. 117, 10, e25356.Research output: Contribution to journal › Article › peer-review
7 Citations (Scopus) -
Development of spin-dependent relativistic open-shell Hartree–Fock theory with time-reversal symmetry (II): The restricted open-shell approach
Nakano, M., Nakamura, R., Seino, J. & Nakai, H., 2017 May 15, In: International Journal of Quantum Chemistry. 117, 10, e25366.Research output: Contribution to journal › Article › peer-review
Open Access3 Citations (Scopus) -
Relativistic density functional theory with picture-change corrected electron density based on infinite-order Douglas-Kroll-Hess method
Oyama, T., Ikabata, Y., Seino, J. & Nakai, H., 2017, In: Chemical Physics Letters. 680, p. 37-43 7 p.Research output: Contribution to journal › Article › peer-review
Open Access10 Citations (Scopus) -
Relativistic effect on enthalpy of formation for transition-metal complexes
Nakajima, Y., Seino, J. & Nakai, H., 2017, In: Chemical Physics Letters. 673, p. 24-29 6 p.Research output: Contribution to journal › Article › peer-review
3 Citations (Scopus) -
Universal formulation of second-order generalized MØller–Plesset perturbation theory for a spin-dependent two-component relativistic many-electron Hamiltonian
Nakano, M., Seino, J. & Nakai, H., 2017, In: Chemical Physics Letters. 675, p. 137-144 8 p.Research output: Contribution to journal › Article › peer-review
5 Citations (Scopus) -
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., 2017 Feb 22, In: Journal of the American Chemical Society. 139, 7, p. 2728-2733 6 p.Research output: Contribution to journal › Article › peer-review
234 Citations (Scopus) -
2016
Assessment of self-consistent field convergence in spin-dependent relativistic calculations
Nakano, M., Seino, J. & Nakai, H., 2016 Jul 16, In: Chemical Physics Letters. 657, p. 65-71 7 p.Research output: Contribution to journal › Article › peer-review
Open Access4 Citations (Scopus) -
Implementation of Analytical Energy Gradient of Spin-Dependent General Hartree-Fock Method Based on the Infinite-Order Douglas-Kroll-Hess Relativistic Hamiltonian with Local Unitary Transformation
Nakajima, Y., Seino, J. & Nakai, H., 2016 May 10, In: Journal of chemical theory and computation. 12, 5, p. 2181-2190 10 p.Research output: Contribution to journal › Article › peer-review
7 Citations (Scopus) -
Informatics-Based Energy Fitting Scheme for Correlation Energy at Complete Basis Set Limit
Seino, J. & Nakai, H., 2016 Sept 30, In: Journal of Computational Chemistry. p. 2304-2315 12 p.Research output: Contribution to journal › Article › peer-review
6 Citations (Scopus) -
Relativistic frozen core potential scheme with relaxation of core electrons
Nakajima, Y., Seino, J., Hayami, M. & Nakai, H., 2016 Oct 16, In: Chemical Physics Letters. 663, p. 97-103 7 p.Research output: Contribution to journal › Article › peer-review
Open Access4 Citations (Scopus) -
2015
Accompanying coordinate expansion and recurrence relation method using a transfer relation scheme for electron repulsion integrals with high angular momenta and long contractions
Hayami, M., Seino, J. & Nakai, H., 2015 May 28, In: Journal of Chemical Physics. 142, 20, 204110.Research output: Contribution to journal › Article › peer-review
6 Citations (Scopus) -
An ab initio study of nuclear volume effects for isotope fractionations using two-component relativistic methods
Nemoto, K., Abe, M., Seino, J. & Hada, M., 2015 Apr 30, In: Journal of Computational Chemistry. 36, 11, p. 816-820 5 p.Research output: Contribution to journal › Article › peer-review
10 Citations (Scopus) -
Large-scale two-component relativistic quantum-chemical theory: Combination of the infinite-order Douglas-Kroll-Hess method with the local unitary transformation scheme and the divide-and-conquer method
Seino, J. & Nakai, H., 2015 Feb 1, In: International Journal of Quantum Chemistry. 115, 5, p. 253-257 5 p.Research output: Contribution to journal › Review article › peer-review
7 Citations (Scopus) -
2014
Extension of accompanying coordinate expansion and recurrence relation method for general-contraction basis sets
Hayami, M., Seino, J. & Nakai, H., 2014 Jul 30, In: Journal of Computational Chemistry. 35, 20, p. 1517-1527 11 p.Research output: Contribution to journal › Article › peer-review
Open Access6 Citations (Scopus) -
Frozen core potential scheme with a relativistic electronic Hamiltonian: Theoretical connection between the model potential and all-electron treatments
Seino, J., Tarumi, M. & Nakai, H., 2014 Jan 30, In: Chemical Physics Letters. 592, p. 341-348 8 p.Research output: Contribution to journal › Article › peer-review
14 Citations (Scopus) -
2013
Analytical energy gradient based on spin-free infinite-order Douglas-Kroll-Hess method with local unitary transformation
Nakajima, Y., Seino, J. & Nakai, H., 2013 Dec 28, In: Journal of Chemical Physics. 139, 24, 244107.Research output: Contribution to journal › Article › peer-review
16 Citations (Scopus) -
Local unitary transformation method toward practical electron correlation calculations with scalar relativistic effect in large-scale molecules
Seino, J. & Nakai, H., 2013 Jul 21, In: Journal of Chemical Physics. 139, 3, 034109.Research output: Contribution to journal › Article › peer-review
24 Citations (Scopus) -
2012
Local unitary transformation method for large-scale two-component relativistic calculations: Case for a one-electron Dirac Hamiltonian
Seino, J. & Nakai, H., 2012 Jun 28, In: Journal of Chemical Physics. 136, 24, 244102.Research output: Contribution to journal › Article › peer-review
62 Citations (Scopus) -
Local unitary transformation method for large-scale two-component relativistic calculations. II. Extension to two-electron Coulomb interaction
Seino, J. & Nakai, H., 2012 Oct 14, In: Journal of Chemical Physics. 137, 14, 144101.Research output: Contribution to journal › Article › peer-review
40 Citations (Scopus) -
2010
Expectation values in two-component relativistic theories
Seino, J., Uesugi, W. & Hada, M., 2010 Apr 28, In: Journal of Chemical Physics. 132, 16, 164108.Research output: Contribution to journal › Article › peer-review
26 Citations (Scopus) -
Magnetic shielding constants calculated by the infinite-order Douglas-Kroll-Hess method with electron-electron relativistic corrections
Seino, J. & Hada, M., 2010 May 7, In: Journal of Chemical Physics. 132, 17, 174105.Research output: Contribution to journal › Article › peer-review
32 Citations (Scopus) -
2008
Examination of accuracy of electron-electron Coulomb interactions in two-component relativistic methods
Seino, J. & Hada, M., 2008 Aug 20, In: Chemical Physics Letters. 461, 4-6, p. 327-331 5 p.Research output: Contribution to journal › Article › peer-review
51 Citations (Scopus) -
2007
Applicability of the lowest-order two-electron Breit-Pauli relativistic correction in many-electron heavy and super-heavy elements
Seino, J. & Hada, M., 2007 Jul 6, In: Chemical Physics Letters. 442, 1-3, p. 134-139 6 p.Research output: Contribution to journal › Article › peer-review
11 Citations (Scopus) -
2006
SAC and SAC-CI calculations of excitation and circular dichroism spectra of straight-chain and cyclic dichalcogens
Seino, J., Honda, Y., Hada, M. & Nakatsuji, H., 2006 Aug 24, In: Journal of Physical Chemistry A. 110, 33, p. 10053-10062 10 p.Research output: Contribution to journal › Article › peer-review
20 Citations (Scopus)