ゴーライサガール

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ゴーライサガール
博士研究員
三井-ICReDD ラボ(前田グループ)
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連絡先

sagarghorai atmark icredd.hokudai.ac.jp

前田 理 グループ
主任研究者
教員
博士研究員
スタッフ

研究紹介

研究テーマ

Elucidation of physical and chemical properties of polymer materials using quantum chemical calculations and statistical / informatics approaches

キーワード

Polymers, reaction mechanisms, automation

研究概要

1. Exploration of reaction mechanisms involving different spin states 
2. Chemical vapor deposition (CVD) growth mechanism via high-throughput DFT calculations 
3. Bridging molecular chemistry with the solid state 
4. Automated reaction discovery 
5. Data aided material discovery 
6. Homogeneous and heterogenous catalysis 

代表的な研究成果

  • From a Möbius-aromatic interlocked Mn2B10H10 wheel to the metal-doped boranaphthalenes M2@B10H8 and M2B5 2D-sheets (M = Mn and Fe): a molecules to materials continuum using DFT studies. S. Ghorai, E. D. Jemmis. Chem. Sci., 2022, 13, 8968-8978.  
    DOI: 10.1039/D2SC02244C
  • Comparison of RNC coupling and CO coupling mediated by Cr-Cr quintuple bond and B-B multiple bonds: Main-group metallomimetics. S. Ghorai, R. Meena, A. P. Joseph, E. D. Jemmis.  J. Phys. Chem. A, 2021, 125, 7207-7216.
    DOI: 10.1021/acs.jpca.1c05185 
  • DFT Study of C-C and C-N coupling on a quintuple-bonded Cr2 template: MECP (Minimum Energy Crossing Point) barriers control product distribution. S. Ghorai, E. D. Jemmis. Organometallics, 2020, 39, 1700-1709.
    DOI: 10.1021/acs.organomet.9b00841 
  • Structure and bonding in [L]M(µ-CCR)2M[L] and [L]M(µ-RC4R)M[L]: requirements for C-C coupling. S. Ghorai, E. D. Jemmis. Dalton Trans., 2020, 49, 5157-5166.
    DOI: 10.1039/C9DT04748D 
  • A DFT study on the stabilization of the B≡B triple bond in a metallaborocycle: Contrasting electronic structures of boron and carbon analogues. S. Ghorai, E. D. Jemmis. Chem. Eur. J., 2017, 23, 9746-9751.
    DOI: 10.1002/chem.201702422