Junji Seino

发表

Accompanying coordinate expansion and recurrence relation method using a transfer relation scheme for electron repulsion integrals with high angular momenta and long contractions.

H. Nakai, Masao Hayami, Junji Seino, 2015, The Journal of chemical physics.

Database-assisted local unitary transformation method for two-electron integrals in two-component relativistic calculations

H. Nakai, Junji Seino, Chinami Takashima, 2021 .

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

T. Fukushima, H. Nakai, Qi Wang, 2017, Journal of the American Chemical Society.

Development of Reaction Prediction Scheme Based on Machine Learning with Quantum Chemical Descriptors

H. Nakai, Junji Seino, Mikito Fujinami, 2016 .

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

H. Nakai, Junji Seino, 2015 .

Analytical energy gradient based on spin-free infinite-order Douglas-Kroll-Hess method with local unitary transformation.

H. Nakai, Junji Seino, Yuya Nakajima, 2013, The Journal of chemical physics.

Local unitary transformation method toward practical electron correlation calculations with scalar relativistic effect in large-scale molecules.

H. Nakai, Junji Seino, 2013, The Journal of chemical physics.

Derivative of electron repulsion integral using accompanying coordinate expansion and transferred recurrence relation method for long contraction and high angular momentum

H. Nakai, Masao Hayami, Junji Seino, 2018 .

Machine-learned electron correlation model based on correlation energy density at complete basis set limit.

Junji Seino, Takeshi Yoshikawa, Hiromi Nakai, 2019, The Journal of chemical physics.

Machine-learned electron correlation model based on frozen core approximation.

H. Nakai, Junji Seino, Yasuhiro Ikabata, 2020, The Journal of chemical physics.

Applicability of the lowest-order two-electron Breit–Pauli relativistic correction in many-electron heavy and super-heavy elements

Junji Seino, M. Hada, 2007 .

Gauge-origin independent formalism of two-component relativistic framework based on unitary transformation in nuclear magnetic shielding constant.

H. Nakai, Masao Hayami, Junji Seino, 2018, The Journal of chemical physics.

Expectation values in two-component relativistic theories.

Junji Seino, M. Hada, Wataru Uesugi, 2010, The Journal of chemical physics.

Relativistic effect on enthalpy of formation for transition-metal complexes

H. Nakai, Junji Seino, Yuya Nakajima, 2017 .

Examination of accuracy of electron-electron Coulomb interactions in two-component relativistic methods

Junji Seino, M. Hada, 2008 .

Implementation of Efficient Two-component Relativistic Method Using Local Unitary Transformation to GAMESS Program

Michael W. Schmidt, H. Nakai, Junji Seino, 2016 .

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.

H. Nakai, Junji Seino, Yuya Nakajima, 2016, Journal of chemical theory and computation.

Divide-and-Conquer Linear-Scaling Quantum Chemical Computations.

Masato Kobayashi, Junji Seino, Yasuhiro Ikabata, 2023, The journal of physical chemistry. A.

An ab initio study of nuclear volume effects for isotope fractionations using two‐component relativistic methods

Junji Seino, Keisuke Nemoto, Masahiko Hada, 2015, J. Comput. Chem..

Bond Energy Density Analysis Combined with Informatics Technique.

H. Nakai, Junji Seino, Kairi Nakamura, 2019, The journal of physical chemistry. A.

SAC and SAC-CI calculations of excitation and circular dichroism spectra of straight-chain and cyclic dichalcogens.

Hiroshi Nakatsuji, Junji Seino, Masahiko Hada, 2006, The journal of physical chemistry. A.

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

Junji Seino, Hiromi Nakai, Yasuhiro Ikabata, 2018, The Journal of chemical physics.

Relativistic frozen core potential scheme with relaxation of core electrons

H. Nakai, Masao Hayami, Junji Seino, 2016 .

Informatics‐Based Energy Fitting Scheme for Correlation Energy at Complete Basis Set Limit

Junji Seino, Hiromi Nakai, H. Nakai, 2016, J. Comput. Chem..

Development of spin-dependent relativistic open-shell Hartree–Fock theory with time-reversal symmetry (II): The restricted open-shell approach

H. Nakai, Junji Seino, R. Nakamura, 2017 .

Local unitary transformation method for large-scale two-component relativistic calculations. II. Extension to two-electron Coulomb interaction.

Junji Seino, Hiromi Nakai, H. Nakai, 2012, The Journal of chemical physics.

Computerized implementation of higher‐order electron‐correlation methods and their linear‐scaling divide‐and‐conquer extensions

Masahiko Nakano, Takeshi Yoshikawa, So Hirata, 2017, J. Comput. Chem..

Quantum Chemical Reaction Prediction Method Based on Machine Learning

H. Nakai, Junji Seino, Mikito Fujinami, 2020 .

Orbital-free density functional theory calculation applying semi-local machine-learned kinetic energy density functional and kinetic potential

H. Nakai, Junji Seino, Yasuhiro Ikabata, 2020, Chemical Physics Letters.

RAQET: Large‐scale two‐component relativistic quantum chemistry program package

Masahiko Nakano, Takeshi Yoshikawa, So Hirata, 2018, J. Comput. Chem..

Development of spin-dependent relativistic open-shell Hartree–Fock theory with time-reversal symmetry (I): The unrestricted approach

H. Nakai, Junji Seino, Masahiko Nakano, 2017 .

Assessment of self-consistent field convergence in spin-dependent relativistic calculations

H. Nakai, Junji Seino, Masahiko Nakano, 2016 .

Semi-local machine-learned kinetic energy density functional demonstrating smooth potential energy curves

H. Nakai, Junji Seino, Yasuhiro Ikabata, 2019, Chemical Physics Letters.

Extension and acceleration of relativistic density functional theory based on transformed density operator.

H. Nakai, Masao Hayami, Junji Seino, 2019, The Journal of chemical physics.

Magnetic shielding constants calculated by the infinite-order Douglas-Kroll-Hess method with electron-electron relativistic corrections.

Junji Seino, Masahiko Hada, Junji Seino, 2010, The Journal of chemical physics.

Local unitary transformation method for large-scale two-component relativistic calculations: case for a one-electron Dirac Hamiltonian.

Junji Seino, Hiromi Nakai, H. Nakai, 2012, The Journal of chemical physics.

Analytical energy gradient based on spin-free infinite-order Douglas-Kroll-Hess method with local unitary transformation.

H. Nakai, Junji Seino, Yuya Nakajima, 2013, The Journal of chemical physics.

Relativistic density functional theory with picture-change corrected electron density based on infinite-order Douglas-Kroll-Hess method

H. Nakai, Junji Seino, Yasuhiro Ikabata, 2017 .

Solvent Selection Scheme Using Machine Learning Based on Physicochemical Description of Solvent Molecules: Application to Cyclic Organometallic Reaction

H. Nakai, Junji Seino, Junichiro Yamaguchi, 2020 .

Virtual Reaction Condition Optimization based on Machine Learning for a Small Number of Experiments in High-dimensional Continuous and Discrete Variables

H. Nakai, Junji Seino, T. Iwamoto, 2019, Chemistry Letters.

Using atomic clustering based on structural and electronic descriptors that consider surrounding environment to evaluate local properties of DFT functionals.

Junji Seino, Yuya Nakajima, Takuto Ohmura, 2024, Journal of computational chemistry.

Universal formulation of second-order generalized Møller–Plesset perturbation theory for a spin-dependent two-component relativistic many-electron Hamiltonian

H. Nakai, Junji Seino, Masahiko Nakano, 2017 .