Hiroya Nakata
9PUBLICATIONS
12CO-AUTHORS
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Publications (9)
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|Apr 06, 2026
Eliminating spin-asymmetric orbital instabilities of unrestricted MRSF-TDDFT via selective Jacobi rotation.Vladimir Makhnev, Woojin Park, Konstantin Komarov
|Jan 12, 2026
Autonomous Reaction Discovery of CO<sub>2</sub> Capture in Aqueous Ammonia through Active-Learning Neural Networks.Hiroya Nakata, Cheol Ho Choi
|Oct 30, 2024
OpenQP: A Quantum Chemical Platform Featuring MRSF-TDDFT with an Emphasis on Open-Source Ecosystem.Vladimir Mironov, Konstantin Komarov, Jingbai Li
|Oct 17, 2024
UMRSF-TDDFT: Unrestricted Mixed-Reference Spin-Flip-TDDFT.Konstantin Komarov, Minseok Oh, Hiroya Nakata
|Feb 09, 2023
Toward Accurate Prediction of Ion Mobility in Organic Semiconductors by Atomistic Simulation.Hiroya Nakata, Hirotaka Kitoh-Nishioka, Wakana Sakai
|Feb 08, 2023
Analytic Gradient for Time-Dependent Density Functional Theory Combined with the Fragment Molecular Orbital Method.Hiroya Nakata, Dmitri G Fedorov
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Frequent Collaborators
5 joint publications
Cheol Ho Choi
3 joint publications
Dmitri G Fedorov
2 joint publications
Minseok Oh
2 joint publications
Seunghoon Lee
2 joint publications
Woojin Park
1 joint publications
Hirotaka Kitoh-Nishioka
1 joint publications
Vladimir Mironov
1 joint publications
Jingbai Li
1 joint publications
Kazuya Ishimura
1 joint publications
Miquel Huix-Rotllant
