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Journal of Chemical Theory and Computation|January 12, 2026
Autonomous Reaction Discovery of CO2 Capture in Aqueous Ammonia through Active-Learning Neural NetworksHiroya Nakata, Cheol Ho ChoiPhysical Chemistry Chemical Physics : PCCP|March 18, 2020
Low-dimensional projection approach for efficient sampling of molecular recognition and polymer aggregationHiroya Nakata, Cheol Ho ChoiACS Applied Materials & Interfaces|May 24, 2022
Accelerated Deep Learning Dynamics for Atomic Layer Deposition of Al(Me)3 and Water on OH/Si(111)Hiroya Nakata, Michael Filatov Gulak, Cheol Ho ChoiInternational Journal of Molecular Sciences|April 30, 2021
Signatures of Conical Intersection Dynamics in the Time-Resolved Photoelectron Spectrum of Furan: Theoretical Modeling with an Ensemble Density Functional Theory MethodMichael Filatov, Seunghoon Lee, Hiroya Nakata, et al.Physical Chemistry Chemical Physics : PCCP|July 28, 2020
Structural or population dynamics: what is revealed by the time-resolved photoelectron spectroscopy of 1,3-cyclohexadiene? A study with an ensemble density functional theory methodMichael Filatov, Seunghoon Lee, Hiroya Nakata, et al.The Journal of Physical Chemistry. A|September 9, 2020
Computation of Molecular Electron Affinities Using an Ensemble Density Functional Theory MethodMichael Filatov, Seunghoon Lee, Hiroya Nakata, et al.Journal of Chemical Theory and Computation|February 9, 2023
Toward Accurate Prediction of Ion Mobility in Organic Semiconductors by Atomistic SimulationHiroya Nakata, Hirotaka Kitoh-Nishioka, Wakana Sakai, et al.The Journal of Physical Chemistry. A|October 17, 2024
UMRSF-TDDFT: Unrestricted Mixed-Reference Spin-Flip-TDDFTKonstantin Komarov, Minseok Oh, Hiroya Nakata, et al.The Journal of Chemical Physics|May 17, 2019
Efficient implementations of analytic energy gradient for mixed-reference spin-flip time-dependent density functional theory (MRSF-TDDFT)Seunghoon Lee, Emma Eunji Kim, Hiroya Nakata, et al.The Journal of Chemical Physics|April 6, 2026
Eliminating spin-asymmetric orbital instabilities of unrestricted MRSF-TDDFT via selective Jacobi rotationVladimir Makhnev, Woojin Park, Konstantin Komarov, et al.Pageof 14