Publications

Low-lying excited correlated electronic states of cycloparaphenylene and cyclacene: An efficient symmetrized Density Matrix Renormalization Group study with periodic boundary condition
Ramen Patra, Mridusmita Nath and Mousumi Das ; The Journal of Chemical Physics, 2026, Accepted
The Journal of Chemical Physics
DOI:10.1063/5.0312906
Electronic Structure and Excited-State analysis of Covalently Bridged Diphenylhexatriene dimers: A route to design Intramolecular Singlet Fission
Mridusmita Nath, Ramen Patra and Mousumi Das ; Physical Chemistry Chemical Physics, 2026, Accepted
Physical Chemistry Chemical Physics
DOI:10.1039/D5CP04084A
The Effects of Pressure on Tetragonal RbPbBr3 Perovskite for Photovoltaic Applications: A Computational Study
Anupriya Nyayban and Mousumi Das ; Advanced Theory and Simulations, 2026, 9:e01979
Advanced Theory and Simulations
DOI:10.1002/adts.202501979
Low-lying Energy Ordering of Singlet and Triplet Excited States in s-indacene, Pentalene, Cyclobutadiene Derivatives in Singlet Fission : A Model Exact and Density Matrix Renormalization Group Study
Ramen Patra and Mousumi Das ; Trombay Symposium on Radiation and Photochemistry, 2026
Trombay Symposium on Radiation and Photochemistry
Conference Paper : Click Here
Theoretical Investigation of Covalently Linked Diphenylhexatriene Dimers as Potential Intramolecular Singlet Fission Chromophore
Mridusmita Nath and Mousumi Das ; Trombay Symposium on Radiation and Photochemistry, 2026
Trombay Symposium on Radiation and Photochemistry
Conference Paper : Click Here
Solvent-Modulated Photophysics and Maximum Exciton Utilization via “Hot-Exciton Pathway” in Efficient Donor-π-Acceptor HLCT Emitters Suitable for Non-Doped and Doped OLEDs
Sk Samsul Ghaus, Upasana Deori, Mridusmita Nath, Ankit Kumar, Mousumi Das, P. Rajamalli, and Pradipta Purkayastha ; Advanced Optical Materials, 2025, e03122
Advanced Optical Materials
DOI:10.1002/adom.202503122
Designing of Thermally Activated Delayed Fluorescence in Star-fused Benzotrithiophene Isomers: A Model Exact Study
Mridusmita Nath, Mousumi Das ;Computational and Theoretical Chemistry, 2025, 1253:115404
Computational and Theoretical Chemistry
DOI:10.1016/j.comptc.2025.115404
Electronic and Thermoelectric Properties in Thiophene-Based Radially π-Conjugated Molecular Junction Devices: A First-Principles Study
Ramen Patra, Mousumi Das ;Journal of Electronic Materials, 2025, 54(7), 5619–5629
Journal of Electronic Materials
DOI:10.1007/s11664-025-11934-3
The effect of metal-to-ligand charge transfer on linear and nonlinear optical properties of hexaphyrin and metallo-hexaphyrins
Sumit Naskar, Mousumi Das ;Molecular Physics, 2025, 123(9), p.e2386385
Molecular Physics
DOI:10.1080/00268976.2024.2386385
Charge-transfer mediated J-aggregation in red emitting ultra-small-single-benzenic meta-fluorophore crystals
Mrinal Mandal, Sukumar Mardanya, Arijit Saha, Manjeev Singh, Swarnali Ghosh, Tanmay Chatterjee, Ramen Patra, Surojit Bhunia, Saptarshi Mandal, Soumen Mukherjee, Rahul Debnath, C Malla Reddy, Mousumi Das, Prasun K Mandal ;Chemical Science, 2024, 16(2), 901-909
Chemical Science
DOI:10.1039/D4SC06851C
Designing an Efficient Singlet Fission Material with B- N Substitution in Pyrene: A Model Exact Study
Ramen Patra, Mousumi Das ;The Journal of Physical Chemistry A, 2024, 128(35), 7375-7383
The Journal of Physical Chemistry A
DOI:10.1021/acs.jpca.4c03346
Phosphorescence or delayed fluorescence? Fate of excitons in core-substituted naphthalimide-derived emitters and ratiometric optical oxygen sensors
Madalasa Mondal, Indrajit Giri, Ramen Patra, Mousumi Das, Ratheesh K Vijayaraghavan ;Chemistry of Materials, 2023, 35(16), 6527–6537
Chemistry of Materials
DOI:10.1021/acs.chemmater.3c01624
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), 1235, p.114548
Computational and Theoretical Chemistry
DOI:10.1016/j.comptc.2024.114548
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), 1217, p.113918
Computational and Theoretical Chemistry
DOI: 10.1016/j.comptc.2022.113918
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), 119(9), p.e1895346
Molecular Physics
DOI:10.1080/00268976.2021.1895346
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)
Chemical Physics Letters
DOI:10.1016/j.cplett.2020.137368
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)
Chemical Physics
DOI:10.1016/j.chemphys.2020.110717
First principle investigations on transport properties in porphyrin, hexaphyrin, and hexathia [26π] annulene molecular junction devices
Sumit Naskar, Mousumi Das ;Applied Physics Letters(2020)
Applied Physics Letters
DOI:10.1063/5.0004442
Probing the molecular structure and properties of neutral and anionic ground states of SO2and CO2
Irina Jana, Sumit Naskar, Mousumi Das, Dhananjay Nandi;Eur. Phys. J. D(2019)
Eur. Phys. J. D
DOI: 10.1140/epjd/e2019-100314-2
Assisted π-Stacking: a Strong Synergy between Weak Interactions
S. Sao, S. Naskar, N. Mukhopadhyay, M. Das and D. Chaudhuri;ChemComm(2018)
ChemComm
DOI: 10.1039/C8CC07207H
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
ACS Omega
DOI: 10.1021/acsomega.8b01470
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
ACS Omega
DOI: 10.1021/acsomega.7b00278
Computaional investigation on tunable optical gap in armchair polyacences.
Mousumi Das;Journal of Chemical Physics(2015), 143064704-064714.
Journal of Chemical Physics
DOI: 10.1063/1.4928571
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), 110211-17.
Journal of Molecular Structure
DOI: 10.1016/j.molstruc.2015.08.027
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), 140124317-124324.
Journal of Chemical Physics
DOI: 10.1063/1.4869582
Linear and non-linear optical properties of hetero-cyclic aromatic polymers
M. Das;Molecular Physics(2013), 1113087-3097.177
Molecular Physics
DOI: 10.1080/00268976.2013.770177
Electronic spectra and (hyper)polarizabilities of ketocyanine dye complexes with metal ions
Mousumi Das, Sanjib Kr. Sardar, Sanjib Bagchi;Journal of Molecular Structure(2013), 1033236-242.
Journal of Molecular Structure
DOI: 10.1016/j.molstruc.2012.10.042
Static linear polarizabilities and first hyperpolarizabilities of thiophene Derivatives: Potential materials for non-linear optics
M. Das;Nonlinear Optics, Quantum Optics(2013), 4279-88.
Nonlinear Optics, Quantum Optics
DOI:
Electron Transfer through Heterogeneous Intermolecular Tunnel Junctions: A Computational Study
M. Das;Journal of Theoretical and Computational Chemistry(2012), 11997-1004
Journal of Theoretical and Computational Chemistry
DOI:10.1142/S0219633612500666
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), 132194107-1-194107-7
Journal of Chemical Physics
DOI: 10.1063/1.3425882
Model Exact Study of Two-Photon Absorption Intensities in Oligomers of Thiophene and Pyrrole
M. Das, S. RamaseshaNonlinear Optics, Quantum Optics(2012), 43213-225.
Nonlinear Optics, Quantum Optics
DOI:
Fluorescent resonant excitation energy transfer in linear polyenes.
M. Das, S. Ramasesha;Journal of Chemical Physics(2010),124317-124324.
Journal of Chemical Physics
DOI: 10.1063/1.3367896
Electron Transport through Heterogeneous Intermolecular Tunnel Junctions
M. Das, B. D. Dunietz;Journal of Physical Chemistry C(2007), 1111535-1540.
Journal of Physical Chemistry C
DOI: 10.1021/jp065640o
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), 11867–78
Journal of Chemical Sciences
DOI: 10.1007/BF02708767
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