• Member, NASI
• Odisha Young Scientist Award
• Faculty Excellence Award
• Associate, Ind Acad Sci
• Ramanujan Fellowship

Journal
• Ultrasound-Assisted Polyphenol Hydrogelation: Mechanistic Insights into Self-Assembly, Antioxidant, and Dual Antibacterial Action against Gram-Positive and Gram-Negative Pathogens by Nandi P.K., Parida S., Das D., Bose Dasgupta S., Mishra S., Sarkar N. ACS Applied Bio Materials 9 236-250 (2026)
• Structural and catalytic consequences of active-site vs. distal mutations in human dehalogenase: insights from molecular dynamics simulations by Karmakar S., Giri B., Mishra S. Physical Chemistry Chemical Physics - (2026)
• Synchronous Reconfiguring Triplet Energy and Excitonic Redox Charge-Transfer States in Dual-Chromogen-Embedded Conjugated Polymers for Diverse and Efficient Photoredox Catalysis by Maity K., Manna S., Bhandari P., Banerjee R., Datta A., Mishra S., Samanta S.K. ACS Applied Materials and Interfaces 18 16517-16531 (2026)
• Modulating Enzyme s Conformational Space: Impact of Substrate Binding, Mode Alteration, and Active Site Mutation in DapC, an Aminotransferase Enzyme of Lysine Biosynthetic Pathway by Manna S., Mishra S. Journal of Physical Chemistry B 129 2815-2828 (2025)
• Hole and Electron Mobility in Sulfur- and BN-Functionalized Pyrelene Diimidies: A Computational Study by Parida S., Patra S. K., Mishra S. J. Phy. Chem. C 129 10264-10277 (2025)
• Blockwise optimization for projective variational quantum dynamics (BLOP-VQD): Algorithm and implementation for lattice systems by Singh H., Majumder S., Mishra S. Journal of Chemical Physics 163 - (2025)
• Photoluminescence in Square-Planar Ni(II) Complexes: A Study of Electronic Structure and Quantum Dynamics by Dakua K.K., Sinha R., Mishra S. Inorganic Chemistry 64 16323-16335 (2025)
• Energy storage behavior of side chain-engineered Si-bridged redox-active donor-acceptor conjugated polymers operated in organic electrolytes by Pati S.K., Muduli S., Patra D., Oh S., Kim B.J., Mishra S., Park S. Journal of Materials Chemistry A 13 20504-20518 (2025)
• SHARC-VQE: Simplified Hamiltonian approach with refinement and correction enabled variational quantum eigensolver for molecular simulation by Singh H., Majumder S., Mishra S. Journal of Chemical Physics 162 - (2025)
• Magnetostructural Correlation in Trigonal Bipyramidal Fe(III) Complexes: Tuning Spin-State Stability and Magnetic Anisotropy via Second Coordination Sphere Substitution by Joshi S., Chowdhury S.R., Mishra S. Crystal Growth and Design 25 2602-2616 (2025)
• Enhanced anodic charge storage in asymmetric hybrid supercapacitor featuring dione-diimide-based electron deficient conjugated polymers by Patra D., Pati S.K., Muduli S., Mishra S., Kim G.-H., Bae H., Kim T., Park S. Journal of Materials Chemistry A 13 24694-24705 (2025)
• Probing the Chemical Action of M N4 Motif in Metal Phthalocyanine-Based Redox Mediators in Li-O2 Batteries by Mandal S., Parida S., Mishra S., Bhattacharyya A.J. ChemSusChem 18 - (2025)
• Conformational isomerization in Co(acac)2via spin-state switch: a computational study by Joshi S., Roy Chowdhury S., Mishra S. Dalton Transactions - (2025)
• Redox-Assisted Controlled Radical Polymerization of Acrylates by Strategically Designed RuII-FeII Heterobimetallic Conjugate by Dolai S., Karmakar S., Kundu S., Mishra S., Patra S.K. Chemistry - A European Journal 31 - (2025)
• Bench-Stable Fe(III)-Bimetallic Photocatalyst for Controlled Polymerization of Acrylates Via LMCT Excited State by Dolai S., Karmakar S., Das P., Mishra S., Patra S.K. Organometallics 44 2481-2486 (2025)
• Structure-Spectroscopy Correlation in the Self-Assembled Perylene Diimide-Based Dimers via Inter-Chromophore Coupling by Parida S., Patra S.K., Mishra S. Journal of Physical Chemistry B 128 9873-9888 (2024)
• Hückel molecular orbital theory on a quantum computer: A scalable system-agnostic variational implementation with compact encoding by Singh H., Majumder S., Mishra S. Journal of Chemical Physics 160 - (2024)
• Design, Synthesis, and Characterization of Organometallic BODIPY-Ru(II) Dyads: Redox and Photophysical Properties with Singlet Oxygen Generation Capabilityâ   by Maity A., Mishra V.K., Dolai S., Mishra S., Patra S.K. Inorganic Chemistry 63 4839-4854 (2024)
• Flavin-Mediated Reductive Deiodination: Conformational Events and Reactivity Pattern in the Active Site of Human Iodotyrosine Deiodinase by Karmakar S., Mishra S. Biochemistry 63 3310-3323 (2024)
• Conformational Dynamics in Corynebacterium glutamicum Diaminopimelate Epimerase: Insights from Ligand Parameterization, Atomistic Simulation, and Markov State Modeling by Muduli S., Karmakar S., Mishra S. Journal of Chemical Information and Modeling 64 4250-4262 (2024)
• Conjugated polymer electrodes fabricated using rylene-based acceptors toward high energy and power density symmetric supercapacitors operable in an organic electrolyte environment by Pati S.K., Patra D., Muduli S., Mishra S., Park S. Journal of Materials Chemistry A 12 21165-21175 (2024)
• Functionalized Carbon Nano-Onions as a Smart Drug Delivery System for the Poorly Soluble Drug Carmustine for the Management of Glioblastoma by Majumder R., Karmakar S., Mishra S., Mallick A.B., Das Mukhopadhyay C. ACS Applied Bio Materials 7 154-167 (2024)
• 2-Anilidomethylpyridine-Derived Three-Coordinate Zinc Hydride: The Journey Unveils Anilide Backboneâ s Reactive Nature by Mandal C., Joshi S., Das S., Mishra S., Mukherjee D. Inorganic Chemistry 63 739-751 (2024)
• Ab initio calculation of magnetic anisotropy and thermal spin transition in the variable temperature crystal conformations of [Co(terpy)2]2+ by Nath M., Joshi S., Mishra S. Physical Chemistry Chemical Physics 26 15405-15416 (2024)
• Heteroleptic Magnesium n-Butyl on a Chemically Non-innocent 2-Anilidomethylpyridine Ligand Leading to Diverse Magnesium Hydrides by Mandal C., Joshi S., Mishra S., Mukherjee D. Inorganic Chemistry 63 15692-15704 (2024)
• Highly planar pseudocapacitive semiconducting polymer electrodes toward symmetric supercapacitors with a wide range of operating potentials by Patra D., Pati S.K., Muduli S., Mishra S., Park S. Chemical Engineering Journal 482 - (2024)
• Excited-State Photophysics of Curcumin and its Modulation in Alkaline Non-Aqueous Medium by Ghosh M., Parida S. , Khatoon H. , Bera N. , Mishra S. , Sarkar N. ChemPhysChem e20230017- (2023)
• A coumarin-salicylidene based fluorescent chemodosimeter for sub-ppb level detection of aluminium ion via metal ion induced hydrolytic cleavage of aldimine bond by S., Muduli S. , Murmu N. , Sahoo G. , Mishra S. , Sahu S. J. Mol. Liq. J. Mol. Liq. 384 122292- (2023)
• Synthesis and application of dual electron-deficient featured copolymers and their sequential fluorination for ambipolar organic thin film transistors by Patra D., Zhan X., Linthoinganbi R., Muduli S., Mishra S., Liu Y., Park S. Journal of Materials Chemistry C 11 1457-1463 (2023)
• The coordinated action of the enzymes in the L-lysine biosynthetic pathway and how to inhibit it for antibiotic targets by Muduli S., Karmakar S., Mishra S. Biochimica et Biophysica Acta - General Subjects 1867 - (2023)
• Deciphering the role of the two metal binding sites of DapE enzyme via metal substitution by Paul A., Mishra S. Computational Biology and Chemistry 103 - (2023)
• The Interplay of Vibronic and Spin-Orbit Coupling in the Fluorescence Quenching in trans-dithionated PDI by Dakua K., Rajak K. , Mishra S. Journal of Chemical Physics 159 114302- (2023)
• 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)
• Spin-State Energetics and Magnetic Anisotropy in Penta-coordinated Fe(III) Complexes with Different Axial and Equatorial Ligand Environments by Joshi S., Roy Chowdhury S. , Mishra S. Phys. Chem. Chem. Phys. 25 17680- (2023)
• Spirocyclic rhodamine B benzoisothiazole derivative: a multi-stimuli fluorescent switch manifesting ethanol-responsiveness, photo responsiveness, and acidochromism by Battula H., Nath M., Mishra S., Jayanty S. RSC Advances 13 5134-5148 (2023)
• Energy Storage Application of Conducting Polymers Featuring Dual Acceptors: Exploring Conjugation and Flexible Chain Length Effects by Pati S.K., Patra D., Muduli S., Mishra S., Park S. Small - (2023)
• Ligands-induced open-close conformational change during DapE catalysis: Insights from molecular dynamics simulations by Muduli S., Mishra S. Proteins: Structure, Function and Bioinformatics - (2023)
• Modulation of Electrochemical and Spectroscopic Properties in Ru(II)-Terpyridyl End-Capped Homobimetallic Organometallic Complexes by Varying -Conjugated Organic Spacers by Sil A., Roy S.S., Mishra V.K., Islam S.N., Mishra S., Patra S.K. ChemistrySelect 7 - (2022)
• 7,7-bis(N, N-diethylethylenediamino)-8,8-dicyanoquinodimethane: Effect of Ethyl Moiety on the Photophysical Property besides Thermal Stability by Syed A., Mishra S., Jayanty S. Journal of Fluorescence 32 115-124 (2022)
• Selective and swift-responsive off-on rhodamine B based chemosensors: Recognition of multi-metal ions, on-site sensing of Fe(III) in water samples and bioimaging in aqueous media by Battula H., Muduli S., Priyanka Bandi S., Kapoor S., Mishra S., Aggarwal H., Vamsi krishna Venuganti V., Jayanty S. Journal of Photochemistry and Photobiology A: Chemistry 426 113748- (2022)
• 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)
• Identification of potential inhibitors against FemX of Staphylococcus aureus: A hierarchial in-silico drug repurposing approach by Rahman S., Rajak K., Mishra S., Das A.K. Journal of Molecular Graphics and Modelling 115 - (2022)
• Transition Metal Phthalocyanines as Redox Mediators in Li-O2Batteries: A Combined Experimental and Theoretical Study of the Influence of 3d Electrons in Redox Mediation by Mandal S., Samajdar R.N., Parida S., Mishra S., Bhattacharyya A.J. ACS Applied Materials and Interfaces 14 26714-26723 (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)
• Pomegranate peel polyphenols prophylaxis against SARS-CoV-2 main protease by in-silico docking and molecular dynamics study by Rakshit M., Muduli S., Srivastav P.P., Mishra S. Journal of Biomolecular Structure and Dynamics - (2021)
• 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)
• Synthesis, structural characterization, and bonding analysis of two-coordinate copper(i) and silver(i) complexes of pyrrole-based bis(phosphinimine): new metal-pyrrole ring -interactions by Jha V.K., Das S., Subramaniyan V., Guchhait T., Dakua K.K., Mishra S., Mani G. Dalton Transactions 50 8036-8044 (2021)
• Distinct Tetracyanoquinodimethane Derivatives: Enhanced Fluorescence in Solutions and Unprecedented Cation Recognition in the Solid State by Syed A., Battula H., Mishra S., Jayanty S. ACS Omega 6 3090-3105 (2021)
• Aging-Dependent Morphological Crystallinity Determines Membrane Activity of l -Phenylalanine Self-Assembles by Banerjee P., Rajak K., Nandi P.K., Pal S., Ghosh M., Mishra S., Sarkar N. Journal of Physical Chemistry Letters 11 8585-8591 (2020)
• Through bond energy transfer (TBET)-operated fluoride ion sensing: Via spirolactam ring opening of a coumarin-fluorescein bichromophoric dyad by Padhan S.K., Mishra V.K., Murmu N., Mishra S., Sahu S.N. RSC Advances 10 28422-28430 (2020)
• 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)
• Role of Substituents at 3-position of Thienylethynyl Spacer on Electronic Properties in Diruthenium(II) Organometallic Wire-like Complexes by Roy S.S., Chowdhury S.R., Mishra S., Patra S.K. Chemistry - An Asian Journal 15 3304-3313 (2020)
• C3-Thioester/-Ester Substituted Linear Dienones: A Pluripotent Molecular Platform for Diversification via Cascade Pericyclic Reactions by Bankura A., Naskar S., Roy Chowdhury S., Maity R., Mishra S., Das I. Advanced Synthesis and Catalysis 362 3604-3612 (2020)
• 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)
• Origin of Regio- And Stereospecific Catalysis by 8-Lipoxygenase by Mishra V.K., Mishra S. Journal of Physical Chemistry B 123 10605-10621 (2019)
• Spin-orbit vibronic coupling in Π 4 states of linear triatomic molecules by Poluyanov L.V., Domcke W., Mishra S. Journal of Chemical Physics 151 134103- (2019)
• A Novel PEGylated Block Copolymer in New Age Therapeutics for Alzheimerâ s Disease by Som Chaudhury S., Sannigrahi A., Nandi M., Mishra V.K., De P., Chattopadhyay K., Mishra S., Sil J., Das Mukhopadhyay C. Molecular Neurobiology 56 6551-6565 (2019)
• 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)
• Synthesis, Structure, Electrochemical, and Spectroscopic Properties of Hetero-Bimetallic Ru(II)/Fe(II)-Alkynyl Organometallic Complexes by Sil A., Ghosh U., Mishra V.K., Mishra S., Patra S.K. Inorganic Chemistry 58 1155-1166 (2019)
• Visible-Light-Activated Divergent Reactivity of Dienones: Dimerization in Neat Conditions and Regioselective e to Z Isomerization in the Solvent by Naskar S., Roy Chowdhury S., Mondal S., Maiti D.K., Mishra S., Das I. Organic Letters 21 1578-1582 (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)
• Electronic structure and photoelectron spectroscopy of manganese dihalides from quantum chemical methods and Dyson orbitals by Roy Chowdhury S., Manna S., Mishra S. Chemical Physics 515 513-520 (2018)
• Diruthenium(ii)-capped oligothienylethynyl bridged highly soluble organometallic wires exhibiting long-range electronic coupling by Saha Roy S., Sil A., Giri D., Roy Chowdhury S., Mishra S., Patra S.K. Dalton Transactions 47 14304-14317 (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)
• Synthesis and studies on gelation ability of phenol based maleate amphiphile and its application in nutraceutical release by Kumar B.A., Chowdhury S.R., Mishra S., Nayak R.R. Colloids and Surfaces A: Physicochemical and Engineering Aspects 537 310-317 (2018)
• Synthesis, structure, and photophysical and electrochemical properties of Ru(ii) complexes of arylene-vinylene terpyridyl conjugates by Sil A., Roy Chowdhury S., Mishra S., Patra S.K. Dalton Transactions 47 9877-9888 (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)
• Heavy ligand atom induced large magnetic anisotropy in Mn(II) complexes by Roy Chowdhury S., Mishra S. Physical Chemistry Chemical Physics 19 16914-16922 (2017)
• Active Site Dynamics in the Substrate Hydrolysis Catalyzed by DapE Enzyme and Its Mutants from Hybrid QM/MM Molecular Dynamics Simulation by Mishra S., Dutta D. Journal of Physical Chemistry B 121 7075-7085 (2017)
• Large Magnetic Anisotropy in Linear Co(II) Complexes: Ab Initio Investigation of Role of Ligand Field, Structural Distortion, and Conformational Dynamics by Roy Chowdhury S., Mishra S. European Journal of Inorganic Chemistry 659-668 (2017)
• Specific Inhibition of beta-Secretase Processing of the Alzheimer Disease Amyloid Precursor Protein by Halima S., Mishra S. , Raja K. , Willem M. , Baici A. , Simons K. , Brustle O. , Koch P. , Haas C. , Caflisch A. , Rajendran L. Cell Reports 14 2127-2141 (2016)
• Structural and mechanistic insight into the substrate binding from the conformational dynamics in apo and substrate-bound DapE enzyme by Dutta D., Mishra S. Physical Chemistry Chemical Physics 18 1671-1680 (2016)
• QM/MM Simulation of the Amide-I Band in the Raman Spectrum of Insulin by Tah B., Dutta D. , Pal P. , Talapatra G. , Mishra S. Molecular Physics 114 1939-1951 (2016)
• Carboxylate Coordination Assisted Aggregation for Quasi- Tetrahedral and Partial- Dicubane [Cu4] Coordination Clusters by Mahapatra T. S., Bauza A. , Dutta D. , Mishra S. , Fontera A. , Ray D. Chemistry Select 1 64-75 (2016)
• 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)
• The Role of Spin-Orbit Coupling in the Double-Ionization Photoelectron Spectra of XCN2+ (X = Cl, Br, and I) by Manna S., Mishra S. Journal of Physical Chemistry A 120 1554-1561 (2016)
• Interaction of insulin with anionic phospholipid (DPPG) vesicles by Tah B., Pal P. , Mishra S. , Talapatra G. B. Physical Chemistry Chemical Physics 16 3987-3991 (2014)
• The structural and energetic aspects of substrate binding and the mechanism of action of the DapE-encoded N-succinyl-L,L-diaminopimelic acid desuccinylase (DapE) investigated using a hybrid QM/MM method by D., Mishra S. Physical Chemistry Chemical Physics 16 - (2014)
• Quantum-mechanical DFT calculation supported Raman spectroscopic study of some amino acids in bovine insulin by Tah B., Pal P. , Dutta D. , Mishra S. , Ghosh M. , Talapatra G. B. Spectrochim. Acta A 129 345-351 (2014)
• Structural diversity of copper(I) complexes formed by pyrrole- and dipyrrolylmethane-based diphosphine ligands with Cu-X...HN hydrogen bonds by Kumar S., Mani G. , Dutta D. , Mishra S. Inorg. Chem. 53 700-709 (2014)
Book Chapter/Section
• Electron Density in the Multiscale Treatment of Biomolecules by Karmakar S., Muduli S., Paul A., Mishra S. Electron Density: Concepts, Computation and DFT Applications 149-171 (2024)
Conferences
• On the Study of Partial Qubit Hamiltonian for Efficient Molecular Simulation Using Variational Quantum Eigensolvers by Singh H., Mishra S., Majumder S. iQ-CCHESS 2023 - 2023 IEEE International Conference on Quantum Technologies, Communications, Computing, Hardware and Embedded Systems Security - (2023)

Principal Investigator

• Cooperativity in ligand migration in a dimeric microbial hemoglobin
• Chemical dynamics and relativistic effects in the excited states of small molecules with heavy atoms
• Catalytic hydrolysis by a microbial enzyeme with potential of an antibiotic target
• Conformational Dynamics, Substrate Specificity and Catalytic Mechanism of Lipoxygenases
• Nonadiabatic Dynamics of Spin Crossover in Transition Metal Complexes

Co-Principal Investigator

• Perylene-based Supramolecular Polymers: from Controlled Structure to Controlled Function