1. Metal-Ion Promiscuity of Microbial Enzyme DapE at its Second Metal Binding Site
    A. Paul and S. Mishra
    J. Biol. Inorg. Chem. (2021).

  2. Synthesis, Structural Characterization, and Bonding Analysis of Two-coordinate Copper(i) and Silver(i) Complexes of Pyrrole-based bis(phosphinimine): New Metal-Pyrrole Ring π-Interactions
    V. K. Jha, S. Das, V. Subramaniyan, T. Guchhait, K. K. Dakua, S. Mishra and G. Mani
    Dalton Trans. (2021).

  3. Distinct Tetracyanoquinodimethane Derivatives: Enhanced Fluorescence in Solutions and Unprecedented Cation Recognition in the Solid State
    A. Syed, H. Battula, S. Mishra, and S. Jayanty
    ACS Omega 6 (2021) 3090-3105.

  4. Aging Dependent Morphological Crystallinity Determines Membrane Activity of L-Phenylalanine Self-Assembles
    P. Banerjee, K. Rajak, P. Nandi, S. Pal, M. Ghosh, S. Mishra and N. Sarkar
    J. Phys. Chem. Lett. 11 (2020) 8585-8591.

  5. Role of Substituents at 3‐position of Thienylethynyl Spacer on Electronic Properties in Diruthenium(II) Organometallic Wire‐like Complexes
    S. S. Roy, S. Roy Chowdhury, S. Mishra, and S. K. Patra
    Chem. Asian J. 15 (2020) 3304-3313.

  6. Flipped Regiospecificity in L434F Mutant of 8-Lipoxygenase
    V. K. Mishra and S. Mishra
    Phys. Chem. Chem. Phys. 22 (2020) 16013-16022.

  7. Correlation Effects in the Photoelectron Spectrum and Photoionization Dynamics of OsO4
    S. Manna and S. Mishra
    Phys. Chem. Chem. Phys. 22 (2020) 628-641.

  8. C3-Thioester/-Ester Substituted Linear Dienones: A Pluripotent Molecular Platform for Diversification via Cascade Pericyclic Reactions
    A. Bankura#, S. Naskar#, S. Roy Chowdhury#, R. Maity, S. Mishra, and I. Das (#equal contribution)
    Adv. Synth. Catal. 362 (2020) 3604-3612.

  9. Through Bond Energy Transfer (TBET)-operated Fluoride Ion Sensing via Spirolactam Ring Opening of a Coumarin-Fluorescein Bichromophoric Dyad
    S. Pradhan, V. K. Mishra, N. Murmu, S. Mishra, and S. Sahu
    RSC Adv. 10 (2020) 28422-28430.

  10. On the Origin of Regio- and Stereo-Specific Catalysis by 8-Lipoxygenase
    V. K. Mishra and S. Mishra
    J. Phys. Chem. B 123 (2019) 10605-10621.

  11. Light-Induced Spin Crossover in an Intermediate-Spin Penta-Coordinated Iron(III) Complex
    S. Roy Chowdhury and S. Mishra
    J. Phys. Chem. A 123 (2019) 9883-9892.

  12. Spin-orbit Vibronic Coupling in Quartet Pi States of Linear Triatomic Molecules
    L. V. Poluyanov, W. Domcke, and S. Mishra
    J. Chem. Phys. 151 (2019) 134103.

  13. QM/MM-MD Simulation of the Catalytic Hydrolysis of L-Captopril by Microbial Enzyme DapE
    D. Dutta, V. K. Mishra, and S. Mishra
    J. Ind. Chem. Soc. 96 (2019) 767-774.
    Invited article for a special issue on "Theoretical Chemistry"

  14. A Novel PEGylated Block Copolymer in New Age Therapeutics for Alzheimer's Disease.
    S. Som Chaudhury, A. Sannigrahi, M. Nandi, V. K. Mishra, P. De, K. Chattopadhyay, S. Mishra, J. Sil, and C. Das Mukhopadhyay
    Molecular Neurobiology 56 (2019) 6551-6565.

  15. Visible-Light-Activated Divergent Reactivity of Dienones: Dimerization in Neat Conditions and Regioselective E to Z Isomerization in the Solvent.
    S. Naskar#, S. Roy Chowdhury#, S. Mondal, D. K. Maiti, S. Mishra, and I. Das (#equal contribution)
    Org. Lett. 21 (2019) 1578-1582.

  16. Synthesis, Structure, Electrochemical and Spectroscopic Properties of Hetero-Bimetallic Ru(II)/Fe(II)-Alkynyl Organometallic Complexes.
    A. Sil, U. Ghosh, V. K. Mishra, S. Mishra, and S. K. Patra
    Inorg. Chem. 58 (2019) 1155-1166.

  17. Ab Initio Investigation of Magnetic Anisotropy in Intermediate Spin Iron(III) Complexes
    S. Roy Chowdhury and S. Mishra
    J. Chem. Phys. 149 (2018) 234302.

  18. Vibronic Structures and Photoelectron Angular Distribution in the Photoelectron Spectrum of ICN
    S. Manna and S. Mishra
    J. Chem. Phys. 149 (2018) 204308.

  19. Electronic Structure and Photoelectron Spectroscopy of Manganese Dihalides from Quantum Chemical Methods and Dyson Orbitals
    S. Roy Chowdhury, S. Manna, and S. Mishra
    Chem. Phys. 515 (2018) 513-520.
    In the special issue for Prof. Domcke's 70th Birthday.

  20. L-Captopril and its Derivatives as Potential Inhibitors of Microbial Enzyme DapE: A Combined Approach of Drug Repurposing and Similarity Screening
    D. Dutta and S. Mishra
    J. Mol. Graphics Modell. 84 (2018) 82-89.

  21. Diruthenium(II)-capped Oligothienylethynyl Bridged Highly Soluble Organometallic Wires Exhibiting Long-range Electronic Coupling
    S. Roy, A. Sil, D. Giri, S. Roy Chowdhury, S. Mishra and S. K. Patra
    Dalton Trans. 47 (2018) 14293-14303.

  22. Synthesis, Structure, and Photophysical and Electrochemical Properties of Ru(II) Complexes of Arylene-vinylene Terpyridyl Conjugates
    A. Sil, S. Roy Chowdhury, S. Mishra and S. K. Patra
    Dalton Trans. 47 (2018) 9877-9888.






  23. Active Site Dynamics in the Substrate Hydrolysis Catalyzed by DapE Enzyme and Its Mutants from Hybrid QM/MM Molecular Dynamics Simulation
    D. Dutta and S. Mishra
    J. Phys. Chem. B 121 (2017) 7075-7085.

  24. Heavy Ligand Atom Induced Large Magnetic Anisotropy in Mn(II) Complexes
    S. Roy Chowdhury and S. Mishra
    Phys Chem Chem Phys 19 (2017) 16914-16922.

  25. Large Magnetic Anisotropy in Linear Co(II) Complexes: Ab Initio Investigation of Role of Ligand Field, Structural Distortion, and Conformational Dynamics
    S. Roy Chowdhury and S. Mishra
    Eur. J. Inorg. Chem. (2017) 659-668.

  26. Synthesis and Studies on Gelation Ability of Phenol Based Maleate Amphiphile and its Application in Nutraceutical Release
    B. A. Kumar, S. Roy Chowdhury, S. Mishra and R. R. Nayak
    Colloids Surf. A 537 (2017) 310-317.

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

  28. The Role of Spin-Orbit Coupling in the Double-Ionization Photoelectron Spectra of XCN2+ (X = Cl, Br, and I)
    S. Manna and S. Mishra
    J. Phys. Chem. A 120 (2016) 1554-1561.

  29. Structural and mechanistic insight into the substrate binding from the conformational dynamics in apo and substrate-bound DapE enzyme
    D. Dutta and S. Mishra
    Phys. Chem. Chem. Phys. 18 (2016) 1671-1680.

  30. QM/MM Simulation of the Amide-I Band in the Raman Spectrum of Insulin
    B. Tah, D. Dutta, P. Pal, G. B. Talapatra, and S. Mishra
    Mol. Phys. 114 (2016) 1939-1951.

  31. Specific Inhibition of beta-Secretase Processing of the Alzheimer Disease Amyloid Precursor Protein
    S. B. Halima, S. Mishra, K. M. Raja, M. Willem, A. Baici, K. Simons, O. Brustle, P. Koch, C. Haass, A. Caflisch, L. Rajendran
    Cell Reports, 14 (2016) 2127-2141.
    EurekAlert! NuroScientistNews Drug Discovery & Development
    Telegraph , Business Standard

  32. Carboxylate coordination assisted aggregation for quasi-tetrahedral and partial-dicubane [Cu4] coordination clusters
    T. S. Mahapatra, A. Bauza, D. Dutta, S. Mishra, A. Frontera, and D. Ray
    ChemistrySelect 1 (2016) 64-74.

  33. 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
    D. Dutta and S. Mishra
    Phys. Chem. Chem. Phys. 16 (2014) 26348-26358.

  34. Interaction of insulin with anionic phospholipid (DPPG) vesicles
    B. Tah, P. Pal, S. Mishra, and G. B. Talapatra
    Phys. Chem. Chem. Phys. 16 (2014) 3987-3991.

  35. Quantum-mechanical DFT calculation supported Raman spectroscopic study of some amino acids in bovine insulin
    B. Tah, P. Pal, S. Roy, D. Dutta, S. Mishra, M. Ghosh, and G. B. Talapatra
    Spectrochim. Acta A 129 (2014) 345-351.

  36. Structural diversity of copper(I) complexes formed by pyrrole- and dipyrrolylmethane-based diphosphine ligands with Cu-X...HN hydrogen bonds
    S. Kumar, G. Mani, D. Dutta, and S. Mishra
    Inorg. Chem. 53 (2014) 700.




  37. Dynamics in the active site of beta secretase: A network analysis of atomistic simulations
    S. Mishra and A. Caflisch
    Biochemistry 50 (2011) 9328.

  38. Quantitative analysis of ligand migration from transition networks
    S. Mishra and M. Meuwly
    Biophys. J. 99 (2010) 3969.

  39. Reactive processes with molecular simulations
    S. Mishra and M. Meuwly
    In Kinetics and Dynamics From Nano to Bio Scale.
    Springer Series: Challenges and Advances in Computational Chemistry and Physics,
    Volume 12 (2010) Chapter 5.

  40. Atomistic simulation of NO dioxygenation in group I truncated hemoglobin
    S. Mishra and M. Meuwly
    J. Am. Chem. Soc. 132 (2010) 2968.

  41. Nitric oxide dynamics in truncated hemoglobin: Docking sites, migration pathways, and vibrational spectroscopy from molecular dynamics simulations
    S. Mishra and M. Meuwly
    Biophys. J. 96 (2009) 2105.

  42. Structural and spectroscopic study of the excited electronic states of silver dihalides by quantum chemical methods
    S. Mishra
    Phys.Chem. Chem. Phys. 10 (2008) 3987.

  43. Renner-Teller and spin-orbit vibronic-coupling effects in linear triatomic molecules with a half-filled π shell
    I. Sioutis, S. Mishra, L. V. Poluyanov, and W. Domcke
    J. Chem. Phys. 128 (2008) 124318.

  44. A study of spin-orbit vibronic-coupling effects in the A3Π state of CCX (X = O, S, Se) and CNY (Y = N, P, As)
    S. Mishra, W. Domcke, and L. V. Poluyanov
    Chem. Phys. Lett. 446 (2007) 256

  45. Theoretical calculation of the photodetachment spectra of XAuY- (X, Y= Cl, Br, and I)
    S. Mishra
    J. Phys. Chem. A 111 (2007) 9164.

  46. Spin-orbit vibronic coupling in 3Π states of linear triatomic molecules
    S. Mishra, L. V. Poluyanov, and W. Domcke
    J. Chem. Phys. 126 (2007) 134312.

  47. Quasistationary upper-well states of Exe Jahn-Teller systems with spin-orbit coupling
    L. V. Poluyanov, S. Mishra, and W. Domcke
    Chem. Phys. 332 (2007) 243.

  48. Quasiclassical theory of the dynamical Exe Jahn-Teller effect including spin-orbit interaction
    L. V. Poluyanov, S. Mishra, and W. Domcke
    Mol. Phys. 105 (2007) 1471.

  49. Calculation of the vibronic structure of the photodetachment spectra of CCCl- and CCBr-
    S. Mishra, V. Vallet, L. V. Poluyanov, and W. Domcke
    J. Chem. Phys. 125 (2006) 164327.

  50. Study of strong Σ-Π and spin-orbit vibronic coupling in linear triatomic molecules
    S. Mishra, W. Domcke, and L. V. Poluyanov
    Chem. Phys. 327(2006) 457.

  51. Calculation of the vibronic structure of the X2Π photoelectron spectra of XCN, X= F, Cl, and Br
    S. Mishra, V. Vallet, L. V. Poluyanov, and W. Domcke.
    J. Chem. Phys. 124 (2006) 044317.

  52. Importance of spin-orbit coupling for the assignment of the photodetachment spectra of AuX2, X= Cl, Br, and I
    S. Mishra, V. Vallet, and W. Domcke.
    ChemPhysChem. 7 (2006) 723.

  53. The relativistic Exe Jahn-Teller effect revisited
    W. Domcke, S. Mishra, and L. V. Poluyanov.
    Chem. Phys. 322 (2006) 405.

  54. Spectroscopic effects of first-order relativistic vibronic coupling in linear triatomic molecules
    S. Mishra, V. Vallet, L. V. Poluyanov, and W. Domcke.
    J. Chem. Phys. 123 (2005) 124104.