About the Research
Research Theme
Elucidation of physical and chemical properties of polymer materials using quantum chemical calculations and statistical / informatics approaches
Keyword
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