Benchmarking of different optimizers in the variational quantum algorithms for applications in quantum chemistry by Singh H., Majumder S. , Mishra S. Journal of Chemical Physics 159 044117-12 (2023)

Self-Assembling Behaviour of Perylene, Perylene Diimide, and Thionated Perylene Diimide Deciphered through Non-Covalent Interactions by Parida S., Patra S. K., Mishra S. ChemPhysChem 23 e2022003- (2022)

Spin-vibronic coupling in the quantum dynamics of a Fe(III) trigonal-bipyramidal complex by Dakua K.K., Rajak K., Mishra S. Journal of Chemical Physics 156 134103- (2022)

Metal-Ion Promiscuity of Microbial Enzyme DapE at its Second Metal Binding Site A. Paul and S. Mishra by Paul A., Mishra S. Journal of Biological Inorganic Chemistry 569-582 (2021)

Correlation effects in the photoelectron spectrum and photoionization dynamics of OsO4 by Manna S., Mishra S. Physical Chemistry Chemical Physics 22 628-641 (2020)

Light-Induced Spin Crossover in an Intermediate-Spin Penta-Coordinated Iron(III) Complex by Roy Chowdhury S., Mishra S. Journal of Physical Chemistry A 123 9883-9892 (2019)

Origin of Regio- And Stereospecific Catalysis by 8-Lipoxygenase by Mishra V.K., Mishra S. Journal of Physical Chemistry B 123 10605-10621 (2019)

Ab initio investigation of magnetic anisotropy in intermediate spin iron(iii) complexes by Roy Chowdhury S., Mishra S. Journal of Chemical Physics 149 234302- (2018)

Principal Investigator

Coordination Induced Spin Crossover in Transition Metal Complexes Science and Engineering Research Board (SERB)

Ph.D. Students

Shalini Joshi
Area of Research: Computational Chemistry

Sunita Muduli
Area of Research: Computational Chemistry

Sanjukta Parida
Area of Research: Computational Chemistry

Kishan Dakua
Area of Research:

Moromi Nath
Area of Research: Computational Chemistry

Harshdeep Singh
Area of Research: Quantum Computing

Soumyajit Karmakar
Area of Research: Computational Chemistry

Sourav Manna
Area of Research: Computational Chemistry

Swarnali Sarkar
Area of Research: Computational Chemistry

Shubham Verma
Area of Research: Quantum Computing