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Postdoctoral Fellow
Mitsui-ICReDD Lab (Maeda Group)
Related Website

sagarghorai atmark

MAEDA, Satoshi Group
Principal Investigator
Faculty Members
Postdoctoral Fellows

About the Research

Research Theme

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


Polymers, reaction mechanisms, automation

Research Outline

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 

Representative Research Achievements

  • 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