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Theoretical and Computational Organic Opto-electronics Group
  1. The effects of donor–acceptor substitutions on the low lying excited states of stilbene and phenanthrene as energy harvesters: A model exact study
    Naomi Karmakar, Ramen Patra, Mousumi Das ; Computational and Theoretical Chemistry (2024)
    DOI: 10.1016/j.comptc.2024.114548
  2. Low-lying excited states of Diphenylpolyenes and its derivatives in singlet fission: A Density Matrix Renormalization Group study
    Naomi Karmakar, Mousumi Das ; Computational and Theoretical Chemistry (2022)
    DOI: 10.1016/j.comptc.2022.113918
  3. Effects of low-lying excitations in pentalene and its derivatives in singlet fission: a model exact and density matrix renormalisation group study
    Sumit Naskar, Mousumi Das ; Molecular Physics (2021)
    DOI:10.1080/00268976.2021.1895346
  4. Energy ordering of singlet and triplet excited states in indacenodithiophene and indenofluorenes molecules in singlet fission: A model exact and density matrix renormalization group study
    Sumit Naskar, Mousumi Das ; Chemical Physics Letters (2020)
    DOI:10.1016/j.cplett.2020.137368
  5. The use of low-lying excited states of zethrene and its homologs in singlet fission within Pariser-Parr-Pople model Hamiltonian: A Density Matrix Renormalization Group study
    Sumit Naskar, Mousumi Das ; Chemical Physics (2020)
    DOI:10.1016/j.chemphys.2020.110717
  6. First principle investigations on transport properties in porphyrin, hexaphyrin, and hexathia [26π] annulene molecular junction devices
    Sumit Naskar, Mousumi Das ; Applied Physics Letters (2020)
    DOI:10.1063/5.0004442
  7. Probing the molecular structure and properties of neutral and anionic ground states of SO2 and CO2
    Irina Jana, Sumit Naskar, Mousumi Das, Dhananjay Nandi; Eur. Phys. J. D (2019)
    DOI: 10.1140/epjd/e2019-100314-2
  8. Assisted π-Stacking: a Strong Synergy between Weak Interactions
    S. Sao, S. Naskar, N. Mukhopadhyay, M. Das and D. Chaudhuri; ChemComm (2018)
    DOI: 10.1039/C8CC07207H
  9. Low-Lying Excited States in Thiophene-Based Cyclic Molecule Suitable for Optoelectronics: A Density Matrix Renormalization Group Study
    Mousumi Das; ACS Omega (2018), 3(9) 12253–12259
    DOI: 10.1021/acsomega.8b01470
  10. Singlet and Triplet Excited State Energy Ordering in Cyclopenta-Fused Polycyclic Aromatic Hydrocarbons (CP-PAHs) Suitable for Energy Harvesting: An Exact Model and TDDFT Study
    S. Naskar, M. Das; ACS Omega (2017), 2(5) 1795–1803
    DOI: 10.1021/acsomega.7b00278
  11. Computaional investigation on tunable optical gap in armchair polyacences.
    Mousumi Das; Journal of Chemical Physics (2015), 143 064704-064714.
    DOI: 10.1063/1.4928571
  12. Electronic spectra and hyperpolarizabilities of structurally similar donor-acceptor dyes: A density functional theory analysis.
    A. Sarkar, M. Das, Sanjib Bagchi; Journal of Molecular Structure (2015), 1102 11-17.
    DOI: 10.1016/j.molstruc.2015.08.027
  13. Low-lying excited states in armchair polyacene within Pariser-Parr-Pople model: A density matrix renormalization group study
    M. Das; Journal of Chemical Physics (2014), 140 124317-124324.
    DOI: 10.1063/1.4869582
  14. Linear and non-linear optical properties of hetero-cyclic aromatic polymers
    M. Das; Molecular Physics (2013), 111 3087-3097.
    DOI: 10.1080/00268976.2013.770177
  15. Electronic spectra and (hyper)polarizabilities of ketocyanine dye complexes with metal ions
    Mousumi Das, Sanjib Kr. Sardar, Sanjib Bagchi; Journal of Molecular Structure (2013), 1033 236-242.
    DOI: 10.1016/j.molstruc.2012.10.042
  16. Static linear polarizabilities and first hyperpolarizabilities of thiophene Derivatives: Potential materials for non-linear optics
    M. Das; Nonlinear Optics, Quantum Optics (2013), 42 79-88.
    DOI:
  17. Electron Transfer through Heterogeneous Intermolecular Tunnel Junctions: A Computational Study
    M. Das; Journal of Theoretical and Computational Chemistry (2012), 11 997-1004
    DOI:10.1142/S0219633612500666
  18. Low-lying excitations of poly-fused thiophene within Pariser–Parr–Pople model: A density matrix renormalization group study
    M. Das; Journal of Chemical Physics (2010), 132 194107-1-194107-7
    DOI: 10.1063/1.3425882
  19. Model Exact Study of Two-Photon Absorption Intensities in Oligomers of Thiophene and Pyrrole
    M. Das, S. Ramasesha Nonlinear Optics, Quantum Optics (2012), 43 213-225.
    DOI:
  20. Fluorescent resonant excitation energy transfer in linear polyenes.
    M. Das, S. Ramasesha; Journal of Chemical Physics (2010), 124317-124324.
    DOI: 10.1063/1.3367896
  21. Electron Transport through Heterogeneous Intermolecular Tunnel Junctions
    M. Das, B. D. Dunietz; Journal of Physical Chemistry C (2007), 111 1535-1540.
    DOI: 10.1021/jp065640o
  22. A density matrix renormalization group study of low-lying excitations of polythiophene within a Pariser-Parr-Pople model
    M. Das, S. Ramasesha; Journal of Chemical Sciences (2006), 118 67–78
    DOI: 10.1007/BF02708767
  23. Role of Electron--Electron Interactions on Spin Effects in Electron--Hole Recombination in Organic Light Emitting Diodes
    M. Das, S. Mazumdar, S. Ramasesha; Synthetic Metals (2005), 155 270-273.
    DOI: 10.1016/j.synthmet.2005.01.030
  24. Two-Photon Absorption Cross Sections of trans-Stilbene, and 7,8-Disubstituted Stilbenes in Different Molecular Conformations:  A Model Exact Study
    M. Das; Journal of Physical Chemistry A (2004), 108(30) 6279–6285
    DOI: 10.1021/jp048991g
  25. Electron Correlation Effects in Electron-Hole Recombination and Triplet-Triplet Scattering in Organic Light Emitting Diodes
    S. Ramasesha, S. Mazumdar, K. Tandon and M Das, M. Das; Synthetic Metals (2003), 139 917-920
    DOI: 10.1016/S0379-6779(03)00257-1