1. Accurate meso-scale dynamics by kinetic Monte Carlo simulation via free energy multicanonical sampling: oxygen vacancy diffusion in BaTiO3. Issue 1 (1st January 2021) Authors: Nakata, Hiroya; Araidai, Masaaki; Bai, Shandan; Hirano, Hiromichi; Tada, Tomofumi Journal: Science and Technology of Advanced Materials: Methods Issue: Volume 1:Issue 1(2021) Page Start: 109 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
2. Analytic first and second derivatives of the energy in the fragment molecular orbital method combined with molecular mechanics. Issue 24 (21st August 2020) Authors: Nakata, Hiroya; Fedorov, Dmitri G. Journal: International journal of quantum chemistry Issue: Volume 120:Issue 24(2020) Page Start: n/a Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
3. Analytic second derivatives for the efficient electrostatic embedding in the fragment molecular orbital method. Issue 25 (9th October 2018) Authors: Nakata, Hiroya; Fedorov, Dmitri G. Journal: Journal of computational chemistry Issue: Volume 39:Issue 25(2018) Page Start: 2039 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
4. Development of a new parameter optimization scheme for a reactive force field based on a machine learning approach. Issue 23 (11th April 2019) Authors: Nakata, Hiroya; Bai, Shandan Journal: Journal of computational chemistry Issue: Volume 40:Issue 23(2019) Page Start: 2000 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
5. Investigation of the effect of surface phosphate ester dispersant on viscosity by coarse‐grain modeling of BaTiO3$_3$ slurry. Issue 4 (23rd December 2021) Authors: Nakata, Hiroya; Kiguchi, Takayoshi; Hino, Osamu Journal: Journal of the American Ceramic Society Issue: Volume 105:Issue 4(2022) Page Start: 2791 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
6. Low-dimensional projection approach for efficient sampling of molecular recognition and polymer aggregation. Issue 13 (17th March 2020) Authors: Nakata, Hiroya; Choi, Cheol Ho Journal: Physical chemistry chemical physics Issue: Volume 22:Issue 13(2020) Page Start: 6953 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
7. Nodular gastritis in association with gastric cancer development before and after Helicobacter pylori eradication. Issue 3 (25th March 2018) Authors: Nishikawa, Izumi; Kato, Jun; Terasoma, Satoshi; Matsutani, Hiroyoshi; Tamaki, Hidehiko; Tamaki, Tetsuya; Kuwashima, Fumiaki; Nakata, Hiroya; Tomeki, Tatsuji; Matsunaka, Hideyuki; Ibata, Yumiko; Yamashita, Yasunobu; Maekita, Takao; Higashi, Katsuhiko; Ichinose, Masao Journal: JGH open Issue: Volume 2:Issue 3(2018) Page Start: 80 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
8. Quality Assessment of Predicted Protein Models Using Energies Calculated by the Fragment Molecular Orbital Method. Issue 2 (4th February 2015) Authors: Simoncini, David; Nakata, Hiroya; Ogata, Koji; Nakamura, Shinichiro; Zhang, Kam YJ Journal: Molecular informatics Issue: Volume 34:Issue 2/3(2015:Feb.) Page Start: 97 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
9. Recent advances in ensemble density functional theory and linear response theory for strong correlation. (7th November 2021) Authors: Lee, Seunghoon; Park, Woojin; Nakata, Hiroya; Filatov, Michael; Choi, Cheol Ho Journal: Bulletin of the Korean Chemical Society Issue: Volume 43:Number 1(2022) Page Start: 17 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
10. 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 method. Issue 31 (27th July 2020) Authors: Filatov, Michael; Lee, Seunghoon; Nakata, Hiroya; Choi, Cheol Ho Journal: Physical chemistry chemical physics Issue: Volume 22:Issue 31(2020) Page Start: 17567 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗