List of Publications

S. Ray, A. Krishna D., P. Mondal, "Photophysics and Complexation of Indolic Compounds: The Effect of Intra-annular and Extra-annular Substitution" Phys. Chem. Chem. Phys., 2026, 28, 12472–12482

P. Bhardwaj, S. Muthusamy, S. Ray, P. Mondal, P. Kumar, "Biomimetic Modeling of Copper Nitrite Reductase: Acid-Catalyzed Reduction of Nitrite to Nitric Oxide at Cu(I)-center via a Cu(II)-hydroxide Intermediate"  Inorg. Chem. Front., 2026,(Accepted Manuscript)

S. Samanta, S. Ray, P. Mondal, "Computational Insights Into Light-Induced Spin Crossover and Magnetic Properties of [FeII(Tp)(CN)3]−2 Complex" Adv. Theor. Simul. (2025),9,e01684.

S. Ray, S. Sasmal, P. Mondal, "Nonadiabatic photodissociation dynamics of indole using multi-configuration time-dependent Hartree method". J. Chem. Phys. (2025) 163, 144310.

P. Rana ... P. Mondal, S. Gayen and D. Laha, "GA-independent DELLA regulation by inositol pyrophosphate in a nonvascular land plant." Nature Chemical Biology (2025): 1-12.

A. S. Dhaliwal, A. Verma and P. Mondal, "In search of a photoswitchable drug for serotonin receptors: a molecular dynamics simulation study", RSc Advances (2025) 15, 21077-21088. 

A. Verma and P. Mondal, “Investigation of serotonin-receptor interactions,stability and signal transduction pathways via molecular dynamics simulations,” Biophysical Chemistry (2025) 318, 107386.

K. Geethika, A. Verma, P. Mondal*, &  S. S. Mandal*, Molecular analysis of changes in DNA binding affinity and bending extent induced by the mutations on the aromatic amino residues in Cren7. Chem. Phys. Chem, (2024) 25, e202400545.

 S. Samanta and P. Mondal*, A comprehensive computational study on the thermodynamics and kinetics of tetrahydrobiopterin regeneration process, Chem. Phys. Chem., (2024) 25, e202400401.

A. Roy, S. Samanta, S. Ray, Sunil Kumar S, P. Mondal*, Unraveling the mystery of solvation-dependent fluorescence of fluorescein dianion using computational study, J. Chem. Phys., (2024), 160, 034302

C Hamerla, P. Mondal, R. Hegger and I. Burghardt, Controlled destabilization of caged circularized DNA oligonucleotides predicted by replica exchange molecular dynamics simulations, Phys. Chem. Chem. Phys., (2023), 25, 26123.

A Kudlu, ..., S. Ray, P.Mondal, et al., Strong Dopant–Dopant Electronic Coupling in Emissive Codoped Two Dimensional Metal Halide Hybrid, J. Phys. Chem. Lett., (2023), 14, 4933.

 K Geethika, A. Verma, P. Mondal* and S. S. Mandal; Molecular contacts in the Cren7-DNA complex: A quantitative investigation for electrostatic interaction, BioPhys. J. (2023), 112, 1701.

 S. Ray, D. Koner and P. Mondal* ; High-resolution Electronic and Vibrational Spectroscopy of Small-to-medium Sized Molecules with ab initio Potential Energy Surface, Electron. Struct. (2023), 5(1), 013001.

 S. Ray and P. Mondal*; Electronic Substitution Effect on the Ground and Excited State Properties of Indole Chromophore: A Computational Study,  ChemPhysChem, (2023),24, e202200541.

S. Das, S. Ray, T. Devi, S. Ghosh, S. S Harmalkar, S. N. Dhuri, P. Mondal, P. Kumar, Why intermolecular nitric oxide (NO) transfer? Exploring the factors and mechanistic aspects of NO transfer reaction,  Chem. Sci., (2022), 13, 1706

P. Mondal*, P.A. Cazade, A.K. Das, T. Bereau, M. Meuwly, Multipolar Force Fields for Amide-I Spectroscopy from Conformational Dynamics of the Alanine Trimer, J. Phys. Chem. B (2021), 125, 10928.

R. Ravindranath, P. Mondal, and N. Gillet, Radical cation transfer in a guanine pair: an insight to the G-quadruplex structure role using constrained DFT/MM, Theor. Chem. Acc. (2021), 140, 1.

 P. Mondal*, In silico decryption of serotonin–receptor binding: local non-covalent interactions and long-range conformational changes, RSC Adv. (2020),10, 37995.

D. Koner, M. S. Salehi, P. Mondal, M. Meuwly, Perspective: Non-conventional Force Fields for Applications in Spectroscopy   and Chemical Reaction Dynamics,  J. Chem. Phys.  (2020), 153, 010901.

. P. Mondal*, K. Schwinn and M. Huix Rotllant, Impact of the redox state of flavin chromophore on the UV-vis spectra, redox and acidity constants and electron affinity, J. Photochem. Photobiol. A: Chemistry (2020), 387, 112164.

P. Mondal* and M. Huix Rotllant, Theoretical insights into the formation and stability of radical oxygen species in cryptochromes, Phys. Chem. Chem. Phys. (2019), 21, 8874.

 P. Mondal*, G. Granucci, D. Rastädter, M. Persico and I. Burghardt, Azobenzene as a Photoregulator Covalently Attached to RNA : A Quantum Mechanics/Molecular Mechanics Surface Hopping Dynamics Study, Chem. Sci. (2018) 9, 4671.

 P. Mondal and M. Meuwly, Solvent Composition Drives the Rebinding Kinetics of Nitric Oxide to Microper- oxidase, Sci. Rep. (2018) 8, 5281.

K. El. Hage, P. Mondal and M. Meuwly, Free Energy Simulations for Protein Ligand Binding and Stability, Mol. Sim. (2018) 44, 1044.

Vibrational Stark Spectroscopy for Assessing Ligand-Binding Strength in a Protein, P. Mondal and M. Meuwly, Phys. Chem. Chem. Phys., 2017, 19, 16131.

In Search of an Efficient Photoswitch for Functional RNA : Design Principles from a Microscopic Analysis of Azobenzene-linker-RNA Dynamics with Different Linkers, P Mondal*, M. Biswas, T. Goldau, A. Heckel, I Burghardt, J. Phys. Chem. B. 2015, 119, 11275.

Reversible photoswitching of RNA hybridization at room temperature with an azobenzene C-nucleoside, T. Goldau, K. Murayama, C. Brieke, S. Steinwand, P. Mondal, M. Biswas, I. Burghardt, J. Wachtveitl, H. Asanuma, A. Heckel, Chem. Eur. J., 2015, 21(7), 2845.

Infrared Absorption Spectra of Jahn-Teller Systems: Application to the transition-metal trifluorides MnF3 and NiF3, P. Mondal* and W. Domcke, J. Phys Chem. A., 2014, 118 (21), 3726.

Ab initio study of dynamical E×e Jahn-Teller and spin-orbit coupling effects in the transition-metal trifluorides TiF3, CrF3 and NiF3, P. Mondal*, D. Opalka, L. V. Poluyanov and W. Domcke, J. Chem. Phys., 2012, 136 , 84308.

 Jahn-Teller and spin-orbit coupling effects in transition-metal trifluorides, P. Mondal*, D. Opalka, L. V. Poluyanov and W. Domcke, Chem. Phys., 2011, 387, 56.

Effect of surface modes on the six-dimensional molecule-surface scattering dynamics of H2-Cu (100) and D2-Cu (111) systems,T. Sahoo, S. Sardar, P. Mondal, B. Sarkar and S. Adhikari, J. Phys. Chem. A, 2011, 115, 5256.

. A quantum classical approach to the molecular dynamics of the butatriene cation with a realistic model Hamiltonian, S. Sardar, A. K. Paul, P. Mondal, B. Sarkar and S. Adhikari, Phys. Chem. Chem. Phys., 2008, 10, 6388