Hiroya Nakata

Publication Activity (10 Years)

Years Active: 2018-2023
Publications (10 Years): 7

Top Topics

Clinical Evaluation

High Temperature

Density Functional Theory

Energy Transfer

Top Venues

Journal of chemical theory and computation

Journal of computational chemistry

Physical chemistry chemical physics : PCCP

This page only lists publications with an associated author ORCID identifier.

Publications

Hiroya Nakata, Hirotaka Kitoh-Nishioka, Wakana Sakai, Cheol-Ho Choi
Toward Accurate Prediction of Ion Mobility in Organic Semiconductors by Atomistic Simulation. Journal of chemical theory and computation 19 (5) (2023)
Hiroya Nakata, Dmitri G Fedorov
Analytic Gradient for Time-Dependent Density Functional Theory Combined with the Fragment Molecular Orbital Method. Journal of chemical theory and computation 19 (4) (2023)
Hiroya Nakata, Hirotaka Kitoh-Nishioka, Wakana Sakai, Cheol-Ho Choi
Toward Accurate Prediction of Ion Mobility in Organic Semiconductors by Atomistic Simulation. Journal of chemical theory and computation (2023)
Hiroya Nakata, Dmitri G Fedorov
Analytic Gradient for Time-Dependent Density Functional Theory Combined with the Fragment Molecular Orbital Method. Journal of chemical theory and computation (2023)
Hiroya Nakata, Shandan Bai
Development of a new parameter optimization scheme for a reactive force field based on a machine learning approach. Journal of computational chemistry 40 (23) (2019)
Hiroya Nakata, Dmitri G Fedorov
Simulations of infrared and Raman spectra in solution using the fragment molecular orbital method. Physical chemistry chemical physics : PCCP 21 (25) (2019)
Hiroya Nakata, Dmitri G Fedorov
Analytic second derivatives for the efficient electrostatic embedding in the fragment molecular orbital method. Journal of computational chemistry 39 (25) (2018)