About the Research
Research Theme
Computational Catalysis
Keyword
Computational Chemistry, DFT, AFIR (artificial force induced reaction), Reaction Mechanism, Organocatalysis, Organometallic Catalysis, Photocatalysis, HTM, OLED
Research Outline
My research leverages computational chemistry to solve fundamental chemical problems, with emphasis on reaction mechanisms and selectivity in homogenous chemical reactions. I specialize in utilizing both conventional approaches and automated reaction mechanism search methods (AFIR) for this work. In addition to homogenous reactions, I am currently expanding my focus to mechanochemical reactions and establish the computational protocols for their mechanistic studies.
Representative Research Achievements
- The Subtle Mechanism of Nickel-Photocatalyzed C(sp3)–H Cross-Coupling
A. K. Sharma, F. Maseras, Inorg. Chem. 2024, 63, 13801−13806.
DOI: 10.1021/acs.inorgchem.4c01763 - Generating Fischer-Type Rh-Carbenes with Rh-Carbynoids
E. Palomo, A. K. Sharma, Z. Wang, L. Jiang, F. Maseras, M. G. Suero, J. Am. Chem. Soc. 2023, 145, 4975–4981.
DOI: 10.1021/jacs.3c00012 - Computational Study on the Mechanism and Origin of the Reigioselectivity and Stereospecificity in Pd/SIPr-Catalyzed Ring-Opening Cross-Coupling of 2-Arylaziridines with Arylboronic Acids
A. K. Sharma, W. M. C. Sameera, Y. Takeda, S. Minakata, ACS Catal. 2019, 9, 4582-4592.
DOI: 10.1021/acscatal.9b01191 - DFT and AFIR Study on the Mechanism and the Origin of Enantioselectivity in Iron-Catalyzed Cross-Coupling Reactions
A. K. Sharma, W. M. C. Sameera, M. Jin, L. Adak, C. Okuzono, T. Iwamoto, M. Kato, M. Nakamura, K. Morokuma, J. Am. Chem. Soc. 2017, 139, 16117-16125.
DOI: 10.1021/jacs.7b05917 - Enamine versus Oxazolidinone: What Controls Stereoselectivity in Proline-Catalyzed Asymmetric Aldol Reactions?
A. K. Sharma, R. B. Sunoj, Angew. Chem. Int. Ed. 2010, 49, 6373-6377.
DOI: 10.1002/anie.201001588