論文

査読つき論文

⚫︎ TBA
Miori Nogamida, Nahoko Kuroki, Hirotoshi Mori*
Submitted (2024).
DOI

⚫︎ COSMO-RS Exploration of Highly CO2-Selective Hydrogen-Bonded Binary Liquid Absorbents under Humid Conditions: Role of Trace Ionic Species
Shiori Watabe, Nahoko Kuroki*, Hirotoshi Mori*
ACS Omega 8, 16, 14478–14483 (2023).
https://doi.org/10.1021/acsomega.2c08250

⚫︎ Machine Learning-Boosted Design of Ionic Liquids for CO2 Absorption and Experimental Verification
Nahoko Kuroki*, Yuki Suzuki, Daisuke Kodama*, Firoz Alam Chowdhury, Hidetaka Yamada, Hirotoshi Mori*
J. Phys. Chem. B 127, 9, 2022–2027 (2023).
https://doi.org/10.1021/acs.jpcb.2c07305

⚫︎ フラグメント理論に基づく計算化学・機械学習による機能性液体の研究
黒木 菜保子*
理論化学会会誌「フロンティア」 5, 1, 35–41 (2023).
https://www.jstc.org/frontier17/

⚫︎ Practical Computational Chemistry Course for a Comprehensive Understanding of Organic, Inorganic, and Physical Chemistry: From Molecular Interactions to Chemical Reactions
Nahoko Kuroki, Yuji Mochizuki*, Hirotoshi Mori*
J. Chem. Educ. 100, 2, 647–654 (2023).
https://doi.org/10.1021/acs.jchemed.2c00837

⚫︎ Electronic Fluctuation Difference Between Trimethylamine N-oxide and tert-Butyl Alcohol in Water
Nahoko Kuroki*, Yukina Uchino, Tamon Funakura, Hirotoshi Mori*
Sci. Rep. 12, 19417 (2022).
https://doi.org/10.1038/s41598-022-24049-0

⚫︎ CO2/Hydrocarbon Selectivity of Trihexyl(tetradecyl)phosphonium-Based Ionic Liquids
Yuki Suzuki, Daisuke Kodama*, Hirotoshi Mori, Nahoko Kuroki, Firoz Alam Chowdhury, Hidetaka Yamada
Ind. Eng. Chem. Res. 61, 44, 16584–16592 (2022).
https://doi.org/10.1021/acs.iecr.2c02281

⚫︎ Comprehensive Physical Chemistry Learning Based on Blended Learning: A New Laboratory Course
Nahoko Kuroki, Hirotoshi Mori*
J. Chem. Educ. 98, 12, 3864–3870 (2021).
https://doi.org/10.1021/acs.jchemed.1c00666

⚫︎ Theoretical Strategy for Improving CO2 Absorption of Mixed Ionic Liquids Focusing on the Anion Effect: A Comprehensive COSMO-RS Study
Nahoko Kuroki*, Shunta Maruyama, Hirotoshi Mori*
Ind. Eng. Chem. Res. 59, 18, 8848–8854 (2020).
https://doi.org/10.1021/acs.iecr.0c00488

⚫︎ Statistical Thermodynamics Database Construction to Search for Novel Ionic Liquids with Gas Selectivity
Chika Masuda, Nahoko Kuroki*
J. Comput. Chem. Jpn. 18, 5, 217–220 (2019).
https://doi.org/10.2477/jccj.2019-0046

⚫︎ Applicability of Effective Fragment Potential Version 2-Molecular Dynamics (EFP2-MD) Simulations for Predicting Dynamic Liquid Properties Including the Supercritical Fluid Phase
Nahoko Kuroki, Hirotoshi Mori*
J. Phys. Chem. B 123, 1, 194–200 (2019).
https://doi.org/10.1021/acs.jpcb.8b07446

⚫︎ Applicability of Effective Fragment Potential Version 2 – Molecular Dynamics (EFP2-MD) Simulations for Predicting Excess Properties of Mixed Solvents
Nahoko Kuroki, Hirotoshi Mori*
Chem. Phys. Lett. 694, 82–85 (2018).
https://doi.org/10.1016/j.cplett.2018.01.042

⚫︎ Effective Fragment Potential Version 2 - Molecular Dynamics (EFP2-MD) Simulation for Investigating Solution Structures of Ionic Liquids
Nahoko Kuroki, Hirotoshi Mori*
Chem. Lett. 45, 8, 1009–1011 (2016).
https://doi.org/10.1246/cl.160366

著書

⚫︎ マテリアルズ・インフォマティクスＱ＆Ａ集－解析実務と応用事例－
黒木 菜保子, 分担執筆
情報機構 (2020).
第5章 シミュレーション等他手法との融合 (問9 量子化学計算とは？, 問10 量子化学計算を利用した電子状態インフォマティクスとは？)
https://johokiko.co.jp/publishing/BC201201.php

その他

⚫︎ 電子状態インフォマティクス
黒木 菜保子, 分担執筆
Yano E plus 166 (2022).
4-5. 学校法人 中央大学 (1) 森研究室の基本的コンセプト, (2)CO2を分離回収可能なイオン液体 (IL) 探索のための理論研究
https://www.yano.co.jp/eplus/D63100801

⚫︎ 有効断片ポテンシャル分子動力学法による機能性溶液の物性予測
森 寛敏, 黒木 菜保子
日本化学会 理論・計算・情報化学ディビジョントピックス (2020).
https://www.chemistry.or.jp/division-topics/2020/03/post-156.html