Publications
S. Karmakar, S. Muduli, A. Paul, and S. Mishra,"Electron Density in the Multiscale Treatment of Biomolecules" In Fundamentals of Electron Density. Nova Science Publishers,, 2023
Journal Publications
Harshdeep Singh, Sonjoy Majumder, and Sabyashachi Mishra,"Hueckel Molecular Orbital Theory on a Quantum Computer: A Scalable System-Agnostic Variational Implementation with Compact Encoding" arXiv (quant-ph), 2023
Harshdeep Singh, Sabyashachi Mishra, Sonjoy Majumder,"On The Study Of Partial Qubit Hamiltonian For Efficient Molecular Simulation Using Variational Quantum Eigensolvers" arXiv (quant-ph), 2023
C. Mandal, S. Joshi, S. Das, S. Mishra, and D. Mukherjee,"2-Anilidomethylpyridine-Derived Three-Coordinate Zinc Hydride: The Journey Unveils Anilide Backbone’s Reactive Nature" Inorg. Chem. (2023) In Press., 2023
R. Majumder, S. Karmakar, S. Mishra, A. B. Mallick, C. Das Mukhopadhyay,"Functionalized Carbon Nano-Onions as a Smart Drug Delivery System for the Poorly Soluble Drug Carmustine for the Management of Glioblastoma" ACS Appl. Bio Mater. (2023) In Press., 2023
K. Dakua, K. Rajak, and S. Mishra,"The Interplay of Vibronic and Spin-Orbit Coupling in the Fluorescence Quenching in trans-dithionated PDI" J. Chem. Phys., 2023
H. Singh, S. Majumder, and S. Mishra,"Benchmarking of Different Optimizers in the Variational Quantum Algorithms for Applications in Quantum Chemistry" J. Chem. Phys., 2023
S. Joshi, S. Roy Chowdhury, and S. Mishra,"Spin-State Energetics and Magnetic Anisotropy in Penta-coordinated Fe(III) Complexes with Different Axial and Equatorial Ligand Environments" Phys. Chem. Chem. Phys., 2023
M. Ghosh, S. Parida, H. Khatoon, N. Bera, S. Mishra, and N. Sarkar,"Excited-State Photophysics of Curcumin and its Modulation in Alkaline Non-Aqueous Medium" ChemPhysChem (2023) e202300174., 2023
S. K. Padhan, S. Muduli, N. Murmu, G. Sahoo, S. Mishra, and S. N. Sahu,"A coumarin-salicylidene based fluorescent chemodosimeter for sub-ppb level detection of aluminium ion via metal ion induced hydrolytic cleavage of aldimine bond" J. Mol. Liq., 2023
S. K. Pati, D. Patra, S. Muduli, S. Mishra, and S. Park,"Energy Storage Application of Conducting Polymers Featuring Dual Acceptors: Exploring Conjugation and Flexible Chain Length Effects" Small, 2023
A. Paul and S. Mishra,"Deciphering the Role of the Two Metal–Binding Sites of DapE Enzyme via Metal Substitution" Comput. Biol. Chem., 2023
S. Muduli, S. Mishra,,"Ligands-Induced Open-Close Conformational Change during DapE Catalysis: Insights from Molecular Dynamics Simulations" PROTEINS, 2023
D. Patra, X. Zhan, R. Linthoinganbi, S. Muduli, S. Mishra, Y. Liu, and S. Park,"Synthesis and Application of Dual Electron-Deficient Featured Copolymers and their Sequential Fluorination for Ambipolar Organic Thin Film Transistors" J. Mat. Chem. C, 2023
S. Parida, S.K. Patra and S. Mishra,"Self-Assembling Behaviour of Perylene, Perylene Diimide, and Thionated Perylene Diimide Deciphered through Non-Covalent Interactions" ChemPhysChem, 2022
S. Mandal, R. Samajdar, S. Parida, S. Mishra, A. Bhattacharyya,"Transition Metal Phthalocyanines as Redox Mediators in Li–O2 Batteries: A Combined Experimental and Theoretical Study of the Influence of 3d Electrons in Redox Mediation" ACS Appl. Mater. Interfaces, 2022
S. Rahman, K. Rajak, S. Mishra, and A. K. Das,"Identification of potential inhibitors against FemX of Staphylococcus aureus: A hierarchial in-silico drug repurposing approach" J. Mol. Graph. Model., 2022
K. K. Dakua, K. Rajak, and S. Mishra,"Spin-Vibronic Coupling in the Quantum Dynamics of a Fe(III) Trigonal Bipyramidal Complex" J. Chem. Phys. (2022), 2022
A. Sil, S. S. Roy, V. K. Mishra, S. N. Islam, S. Mishra, and S. K. Patra,"Modulation of Electrochemical and Spectroscopic Properties in Ru(II)-Terpyridyl End-capped Homobimetallic Organometallic Complexes by Varying pi-Conjugated Organic Spacers" Chemistry Select (2022), 2022
H. Battula, S. Muduli, S. P. Bandi, S. Kapoor, S. Mishra, H. Aggarwal, V. Venuganti, S. Jayanty,"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" J. Photochem. Photobiol. A, 2022
M. Rakshit, S. Muduli, P. Srivastav and S. Mishra,"Pomegranate Peel Polyphenols Prophylaxis Against SARS-CoV-2 Main Protease by In-silico Docking and Molecular Dynamics Study" Journal of Biomolecular Structure and Dynamics, 2021
Syed, A., Mishra, S. & Jayanty, S.,"7,7-bis(N, N-diethylethylenediamino)-8,8-dicyanoquinodimethane: Effect of Ethyl Moiety on the Photophysical Property besides Thermal Stability" Journal of Fluorescence, 2021
A. Paul and S. Mishra,"Metal-Ion Promiscuity of Microbial Enzyme DapE at its Second Metal Binding Site" J Biol Inorg Chem 26, 569–582 (2021), 2021
V. K. Jha, S. Das, V. Subramaniyan, T. Guchhait, K. K. Dakua, S. Mishra and G. Mani,"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" Dalton Trans., 2021,50, 8036-8044, 2021
A. Syed, H. Battula, S. Mishra, and S. Jayanty,"Distinct Tetracyanoquinodimethane Derivatives: Enhanced Fluorescence in Solutions and Unprecedented Cation Recognition in the Solid State" ACS Omega, 2021
S. S. Roy, S. Roy Chowdhury, S. Mishra, and S. K. Patra,"Role of Substituents at 3?position of Thienylethynyl Spacer on Electronic Properties in Diruthenium(II) Organometallic Wire?like Complexes" Chem.asian.J, 2020
A. Bankura, S. Naskar, S. Roy Chowdhury, R. Maity, S. Mishra, and I. Das,"C3-Thioester/-Ester Substituted Linear Dienones: A Pluripotent Molecular Platform for Diversification via Cascade Pericyclic Reactions" Adv. Synth. Catal., 2020
P. Banerjee, K. Rajak, P.K. Nandi, S. Pal, M.Ghosh, S. Mishra and N. Sarkar,"Aging Dependent Morphological Crystallinity Determines Membrane Activity of L-Phenylalanine Self-Assembles" J. Phys. Chem. Lett. (2020), Just accepted, 2020
S.K. Pradhan, V.K. Mishra, N.Murmu, S.Mishra and S.N. Sahu,"Through bond energy transfer (TBET)-operated fluoride ion sensing via spirolactam ring opening of a coumarin–fluorescein bichromophoric dyad†" RSC Adv., (2020),10, 28422-28430, 2020
V.K. Mishra and S.Mishra,"Flipped regiospecificity in L434F mutant of 8-lipoxygenase" Phys. Chem. Chem. Phys.,(2020),22, 16013-16022, 2020
S. Manna and S. Mishra,"Correlation Effects in the Photoelectron Spectrum and Photoionization Dynamics of OsO4" Phys. Chem. Chem. Phys. 22 (2020) 628-641, 2020
V. K. Mishra and S. Mishra,"On the Origin of Regio- and Stereo-Specific Catalysis by 8-Lipoxygenase" J. Phys. Chem. B 123, 50 (2019) 10605-10621, 2019
S. Roy Chowdhury and S. Mishra,"Light-Induced Spin Crossover in an Intermediate-Spin Penta-Coordinated Iron(III) Complex" J. Phys. Chem. A 123 (2019) 9883-9892., 2019
L. V. Poluyanov, W. Domcke, and S. Mishra,"Spin-orbit Vibronic Coupling in Quartet Pi States of Linear Triatomic Molecules" J. Chem. Phys. 151 (2019) 134103., 2019
D. Dutta, V. K. Mishra, and S. Mishra,"QM/MM-MD Simulation of the Catalytic Hydrolysis of L-Captopril by Microbial Enzyme DapE" J. Ind. Chem. Soc. 96 (2019) 767-774., 2019
S. Som Chaudhury, A. Sannigrahi, M. Nandi, V. K. Mishra, P. De, K. Chattopadhyay, S. Mishra, J. Sil, and C. Das Mukhopadhyay,"A Novel PEGylated Block Copolymer in New Age Therapeutics for Alzheimer's Disease." Molecular Neurobiology 56 (2019) 6551-6565., 2019
A. Sil, U. Ghosh, V. K. Mishra, S. Mishra, and S. K. Patra,"Synthesis, Structure, Electrochemical and Spectroscopic Properties of Hetero-Bimetallic Ru(II)/Fe(II)-Alkynyl Organometallic Complexes." Inorg. Chem. 58 (2019) 1155-1166., 2019
S. Naskar, S. Roy Chowdhury, S. Mondal, D. K. Maiti, S. Mishra, and I. Das,"Visible-Light-Activated Divergent Reactivity of Dienones: Dimerization in Neat Conditions and Regioselective E to Z Isomerization in the Solvent." Organic Letters, 2019
S. Roy Chowdhury and S. Mishra,"Ab Initio Investigation of Magnetic Anisotropy in Intermediate Spin Iron(III) Complexes" J. Chem. Phys., 2018
S. Manna and S. Mishra,"Vibronic Structures and Photoelectron Angular Distribution in the Photoelectron Spectrum of ICN" J. Chem. Phys. 149 (2018) 204308., 2018
S. Roy Chowdhury, S. Manna, and S. Mishra,"Electronic Structure and Photoelectron Spectroscopy of Manganese Dihalides from Quantum Chemical Methods and Dyson Orbitals" Chem. Phys. 515 (2018) 513-520., 2018
A. Sil, S. Roy Chowdhury, S. Mishra and S. K. Patra,"Synthesis, Structure, and Photophysical and Electrochemical Properties of Ru(II) Complexes of Arylene-vinylene Terpyridyl Conjugates" Dalton Trans. 47 (2018) 9877-9888, 2018
S. Roy, A. Sil, D. Giri, S. Roy Chowdhury, S. Mishra and S. K. Patra,"Diruthenium(II)-capped Oligothienylethynyl Bridged Highly Soluble Organometallic Wires Exhibiting Long-range Electronic Coupling " Dalton Trans. 47, 14293, 2018
D. Dutta and S. Mishra,"L-Captopril and its Derivatives as Potential Inhibitors of Microbial Enzyme DapE: A Combined Approach of Drug Repurposing and Similarity Screening" J. Mol. Graphics Modell. 84 (2018) 82-89., 2018
B. A. Kumar, S. Roy Chowdhury, S. Mishra and R. R. Nayak
,"Synthesis and Studies on Gelation Ability of Phenol Based Maleate Amphiphile and its Application in Nutraceutical Release
" Colloids Surf. A 537 (2017) 310-317., 2017
S. Roy Chowdhury and S. Mishra
,"Large Magnetic Anisotropy in Linear Co(II) Complexes: Ab Initio Investigation of Role of Ligand Field, Structural Distortion, and Conformational Dynamics
" Eur. J. Inorg. Chem. (2017) 659-668., 2017
S. Roy Chowdhury and S. Mishra,"Heavy Ligand Atom Induced Large Magnetic Anisotropy in Mn(II) Complexes" Phys. Chem. Chem. Phys. 19 (2017) 16914-16922., 2017
D. Dutta and S. Mishra
,"Active Site Dynamics in the Substrate Hydrolysis Catalyzed by DapE Enzyme and Its Mutants from Hybrid QM/MM Molecular Dynamics Simulation
" J. Phys. Chem. B 121 (2017) 7075-7085., 2017
T. S. Mahapatra, A. Bauza, D. Dutta, S. Mishra, A. Frontera, and D. Ray
,"Carboxylate coordination assisted aggregation for quasi-tetrahedral and partial-dicubane [Cu4] coordination clusters
" ChemistrySelect 1 (2016) 64-74., 2016
S. B. Halima, S. Mishra, K. M. Raja, M. Willem, A. Baici, K. Simons, O. Brustle, P. Koch, C. Haass, A. Caflisch, L. Rajendran
,"Specific Inhibition of beta-Secretase Processing of the Alzheimer Disease Amyloid Precursor Protein
" Cell Reports, 14 (2016) 2127-2141. , 2016
B. Tah, D. Dutta, P. Pal, G. B. Talapatra, and S. Mishra
,"QM/MM Simulation of the Amide-I Band in the Raman Spectrum of Insulin
" Mol. Phys. 114 (2016) 1939-1951., 2016
D. Dutta and S. Mishra
,"Structural and mechanistic insight into the substrate binding from the conformational dynamics in apo and substrate-bound DapE enzyme
" Phys. Chem. Chem. Phys. 18 (2016) 1671-1680., 2016
S. Manna and S. Mishra
,"The Role of Spin-Orbit Coupling in the Double-Ionization Photoelectron Spectra of XCN2+ (X = Cl, Br, and I)
" J. Phys. Chem. A 120 (2016) 1554-1561., 2016
D. Dutta and S. Mishra
,"Loss of Catalytic Activity in the E134D, H67A, and H349A Mutants of DapE: Mechanistic Analysis with QM/MM Investigation
" J. Phys. Chem. B 120 (2016) 11654-11664., 2016
S. Kumar, G. Mani, D. Dutta, and S. Mishra
,"Structural diversity of copper(I) complexes formed by pyrrole- and dipyrrolylmethane-based diphosphine ligands with Cu-X...HN hydrogen bonds
" Inorg. Chem. 53 (2014) 700., 2014
B. Tah, P. Pal, S. Roy, D. Dutta, S. Mishra, M. Ghosh, and G. B. Talapatra
,"Quantum-mechanical DFT calculation supported Raman spectroscopic study of some amino acids in bovine insulin
" Spectrochim. Acta A 129 (2014) 345-351., 2014
B. Tah, P. Pal, S. Mishra, and G. B. Talapatra
,"Interaction of insulin with anionic phospholipid (DPPG) vesicles
" Phys. Chem. Chem. Phys. 16 (2014) 3987-3991., 2014
D. Dutta and S. Mishra
,"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
" Phys. Chem. Chem. Phys. 16 (2014) 26348-26358., 2014
S. Mishra and A. Caflisch
,"Dynamics in the active site of beta secretase: A network analysis of atomistic simulations
" Biochemistry 50 (2011) 9328., 2011
S. Mishra and M. Meuwly
,"Atomistic simulation of NO dioxygenation in group I truncated hemoglobin
" J. Am. Chem. Soc. 132 (2010) 2968., 2010
S. Mishra and M. Meuwly
,"Reactive processes with molecular simulations
" In Kinetics and Dynamics From Nano to Bio Scale. Springer Series: Challenges and Advances in Computational Chemistry and Physics, Volume 12 (2010) Chapter 5., 2010
S. Mishra and M. Meuwly
,"Quantitative analysis of ligand migration from transition networks
" Biophys. J. 99 (2010) 3969., 2010
S. Mishra and M. Meuwly
,"Nitric oxide dynamics in truncated hemoglobin: Docking sites, migration pathways, and vibrational spectroscopy from molecular dynamics simulations
" Biophys. J. 96 (2009) 2105., 2009
I. Sioutis, S. Mishra, L. V. Poluyanov, and W. Domcke
,"Renner-Teller and spin-orbit vibronic-coupling effects in linear triatomic molecules with a half-filled pi shell
" J. Chem. Phys. 128 (2008) 124318., 2008
S. Mishra
,"Structural and spectroscopic study of the excited electronic states of silver dihalides by quantum chemical methods
" Phys.Chem. Chem. Phys. 10 (2008) 3987., 2008
L. V. Poluyanov, S. Mishra, and W. Domcke
,"Quasiclassical theory of the dynamical Exe Jahn-Teller effect including spin-orbit interaction
" Mol. Phys. 105 (2007) 1471., 2007
L. V. Poluyanov, S. Mishra, and W. Domcke
,"Quasistationary upper-well states of Exe Jahn-Teller systems with spin-orbit coupling
" Chem. Phys. 332 (2007) 243., 2007
S. Mishra, L. V. Poluyanov, and W. Domcke
,"Spin-orbit vibronic coupling in 3II states of linear triatomic molecules
" J. Chem. Phys. 126 (2007) 134312., 2007
S. Mishra
,"Theoretical calculation of the photodetachment spectra of XAuY- (X, Y= Cl, Br, and I)
" J. Phys. Chem. A 111 (2007) 9164., 2007
S. Mishra, W. Domcke, and L. V. Poluyanov
,"A study of spin-orbit vibronic-coupling effects in the A3II state of CCX (X = O, S, Se) and CNY (Y = N, P, As)
" Chem. Phys. Lett. 446 (2007) 256, 2007
W. Domcke, S. Mishra, and L. V. Poluyanov.
,"The relativistic Exe Jahn-Teller effect revisited
" Chem. Phys. 322 (2006) 405., 2006
S. Mishra, V. Vallet, and W. Domcke.
,"Importance of spin-orbit coupling for the assignment of the photodetachment spectra of AuX2, X= Cl, Br, and I
" ChemPhysChem. 7 (2006) 723., 2006
S. Mishra, V. Vallet, L. V. Poluyanov, and W. Domcke.
,"Calculation of the vibronic structure of the X2II photoelectron spectra of XCN, X= F, Cl, and Br
" J. Chem. Phys. 124 (2006) 044317., 2006
S. Mishra, W. Domcke, and L. V. Poluyanov
,"Study of strong Sigma-II and spin-orbit vibronic coupling in linear triatomic molecules
" Chem. Phys. 327(2006) 457., 2006
S. Mishra, V. Vallet, L. V. Poluyanov, and W. Domcke
,"Calculation of the vibronic structure of the photodetachment spectra of CCCl- and CCBr-
" J. Chem. Phys. 125 (2006) 164327., 2006
S. Mishra, V. Vallet, L. V. Poluyanov, and W. Domcke.
,"Spectroscopic effects of first-order relativistic vibronic coupling in linear triatomic molecules
" J. Chem. Phys. 123 (2005) 124104., 2005
Conference Publications
H. Singh, S. Mishra, S. Majumder,"On the Study of Partial Qubit Hamiltonian for Efficient Molecular Simulation Using Variational Quantum Eigensolvers" IEEE iQ-CCHESS (2023), 2023
Harshdeep Singh, Sabyashachi Mishra, Sonjoy Majumder,"Extracting Information from Partial Hamiltonian of Simple Molecules for Designing Efficient Variational Quantum Eigensolvers" Optica Quantum 2.0 Conference and Exhibition, Technical Digest Series (Optica Publishing Group, 2023), paper QTu3A.18., 2023
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