Author

Yuya Nakajima

Observed names: Nakajima, Yuya, Yuya NAKAJIMA

Institution: Waseda University

Observed institutions: Waseda University, Kyoto University, Japan Science and Technology Agency, Eneos (Japan)

ORCID: 0000-0003-3693-2486

Observed ORCID: 0000-0003-3693-2486

OpenAlex ID: A5084018237

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

2018 · Masao Hayami, Junji Seino, et al. · Journal of Computational Chemistry · 23

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

2013 · Yuya Nakajima, Junji Seino, et al. · The Journal of Chemical Physics · 20

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

2016 · Yuya Nakajima, Junji Seino, et al. · Journal of Chemical Theory and Computation · 9

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

2016 · Yuya NAKAJIMA, Junji SEINO, et al. · Journal of Computer Chemistry Japan · 8

Relativistic frozen core potential scheme with relaxation of core electrons

2016 · Yuya Nakajima, Junji Seino, et al. · Chemical Physics Letters · 4

Relativistic effect on enthalpy of formation for transition-metal complexes

2017 · Yuya Nakajima, Junji Seino, et al. · Chemical Physics Letters · 3

Impact of Local Descriptors Derived from Machine Learning Potentials in Graph Neural Networks for Molecular Property Prediction

2026 · Uchiyama, Ryoichi, Nakajima, Yuya, et al. · arXiv (Cornell University)

Large‐Scale Calculations by Integrating the Fragmentation Approach With Neural Network Potentials

2025 · Rei Oshima, Mikito Fujinami, et al. · Journal of Computational Chemistry

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

2024 · Yuya Nakajima, Takuto Ohmura, et al. · Journal of Computational Chemistry

Automatic Molecular Identification System Based on Spectral Information and Quantum Chemical Calculation

2023 · Takumi KUMAGAI, Yuya NAKAJIMA, et al. · Journal of Computer Chemistry Japan

Validation of Extrapolation in Symbolic Regression andIts Application to Perovskite Catalysts

2023 · Takuya ISODA, Shiori TAKAHASHI, et al. · Journal of Computer Chemistry Japan

Douglas‐Kroll‐Hess相対論的ハミルトニアンに基づくスピン依存Hartree‐Fock法の解析的エネルギー勾配の局所的ユニタリー変換

2016 · Yuya Nakajima, Junji Seino, et al. · Journal of Chemical Theory and Computation

Efficient Two-Component Relativistic Method to Obtain Electronic and Molecular Structures of Heavy-Element Systems

2016 · 中嶋, 裕也, Nakajima, Yuya · Institutional Repositories DataBase (IRDB)

Works count: 13

Citation count: 67

H-index: 4

I10-index: 2