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

Flipped regiospecificity in L434F mutant of 8-lipoxygenase by Mishra V.K., Mishra S. Physical Chemistry Chemical Physics 22 16013-16022 (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)

QM/MM-MD Simulation of the Catalytic Hydrolysis of L-Captopril by Microbial Enzyme DapE by Dutta D., Mishra V. K., Mishra S. Journal of Indian Chemical Society 96 767-774 (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)

L-Captopril and its derivatives as potential inhibitors of microbial enzyme DapE: A combined approach of drug repurposing and similarity screening by Dutta D., Mishra S. Journal of Molecular Graphics and Modelling 84 82-89 (2018)

Vibronic structure and photoelectron angular distribution in the photoelectron spectrum of ICN by Manna S., Mishra S. Journal of Chemical Physics 149 204308- (2018)

Loss of Catalytic Activity in the E134D, H67A, and H349A Mutants of DapE: Mechanistic Analysis with QM/MM Investigation by Dutta D., Mishra S. Journal of Physical Chemistry B 120 11654-11664 (2016)

Co-Principal Investigator

Perylene-based Supramolecular Polymers: from Controlled Structure to Controlled Function Apex Committee of SPARC

Ph.D. Students

Atanuka Paul
Area of Research: Computational Chemistry

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