About the Research
Research Theme
(1) Exploration of the catalytic potential of main-group elements using the NNP/AFIR method and the Virtual Molecule approach. (2) Development of simulation techniques for thin-film formation processes using the NNP/AFIR method.
Keyword
Main-group catalysis, Surface reactions, Automated reaction search
Research Outline
1. Development of quantum mechanical methods for the treatment of non-covalent interactions
2. Transition metal catalysis and reaction mechanisms
3. Catalytic reactions of binuclear metal complexes
4. Exploration of main-group element catalysts using the NNP/AFIR method and Virtual Molecule approach
5. Automated reaction pathway exploration
6. Simulation of thin-film formation processes using the NNP/AFIR method
Representative Research Achievements
- 1. Theoretical Insights into Rhodium-Catalyzed Kumada− Tamao− Corriu Coupling: Multifunctional Roles of a Pincer Aluminyl Ligand.
M. B. Ahirwar, S. Shigeyoshi, ASC Catal., 2026, 16, 11381–11397
DOI: 10.1021/acscatal.6c01850 - 2. Hydrogen Bond Energy Estimation (H-BEE) in Large Molecular Clusters: A Python Program for Quantum Chemical Investigations.
M. B. Ahirwar, S. S. Khire, S. R. Gadre, M. M. Deshmukh, J. Comput. Chem., 2024, 45, 274-283.
DOI: 10.1002/jcc.27237 - 3. Fragments-in-Fragments Method for efficient and reliable estimates of individual hydrogen bond energies in large molecular clusters.
M. B. Ahirwar, M. M. Deshmukh, J. Comput. Chem., 2023, 44, 1861-1874.
DOI: 10.1002/jcc.27133 - 4. Two-step ONIOM Method for the Accurate Estimation of Individual Hydrogen Bond Energy in Large Molecular Clusters.
M. B. Ahirwar, M. M. Deshmukh, J. Phys. Chem. A, 2023, 127, 1219–1232.
DOI: 10.1021/acs.jpca.2c08087 - 5. Direct and Reliable Method for Estimating the Hydrogen Bond Energies and Cooperativity in Water Clusters Wn, n = 3 to 8.
M. B. Ahirwar, S. R. Gadre, M. M. Deshmukh, J. Phys. Chem., A 2020, 124 (33), 6699-6706.
DOI: 10.1021/acs.jpca.0c05631