Saptarsi Mondal — publicationsNew and recent publications by Saptarsi Mondal, Postdoctoral Researcher in the Department of Chemistry at The University of Texas at Austin.https://saptarsi-mondal.comenDimethyl Sulfoxide (DMSO) Interactions with Water, Organic Solvents, and Biomolecules: A Molecular Perspectivehttps://saptarsi-mondal.com/publications#dmso-molecular-perspective-2026https://saptarsi-mondal.com/publications#dmso-molecular-perspective-2026An invited book chapter reviewing how DMSO interacts with water, with organic solvents and with biomolecules, and what those interactions mean for its behaviour as a pharmaceutical solvent and cryoprotectant.Thu, 01 Jan 2026 00:00:00 GMTSaptarsi Mondal; Euihyun Lee; Carlos R. BaizAAPS Adv. Pharm. Sci. Ser. · 2026Published10.1007/978-3-032-19256-1_2interfacesDMSOcosolventhydrogen bondingsolvationcryoprotectionTwo-Dimensional Infrared Spectroscopy in Complex Environmentshttps://saptarsi-mondal.com/publications#2d-ir-complex-environments-review-2026https://saptarsi-mondal.com/publications#2d-ir-complex-environments-review-2026An invited review, currently under revision, covering how two-dimensional infrared spectroscopy is applied in heterogeneous and confined settings — membranes, polymers, electrolytes and interfaces — and what the technique can and cannot resolve in each.Thu, 01 Jan 2026 00:00:00 GMTSaptarsi Mondal; Jonggu Jeon; Minhaeng Cho; Carlos R. BaizChem. Rev. · 2026Under revisionprobes2D IRreviewcomplex environmentsvibrational dynamicsElectrolyte Swelling Dynamics on Polymer Separator Membrane Revealed by ATR-FTIR, 2D-correlation Spectroscopy and Quantum Chemical Calculationshttps://saptarsi-mondal.com/publications#electrolyte-swelling-separatorhttps://saptarsi-mondal.com/publications#electrolyte-swelling-separatorHow electrolyte wets and swells a polymer separator membrane, followed by attenuated-total-reflection FTIR and two-dimensional correlation analysis.Thu, 01 Jan 2026 00:00:00 GMTSaptarsi Mondal; Kyungwon Kwak; Minhaeng ChoIn preparation · 2026In preparationelectrolytebattery separatorATR-FTIR2D correlation spectroscopyBattery Separators as Active Regulators of Ion Solvation and Transporthttps://saptarsi-mondal.com/publications#battery-separators-active-regulatorshttps://saptarsi-mondal.com/publications#battery-separators-active-regulatorsNanoconfinement inside a polypropylene separator restructures lithium solvation: contact ion pairing rises sharply and ionic conductivity falls by roughly eightfold to ninefold, showing that the separator regulates ion transport rather than merely permitting it.Thu, 01 Jan 2026 00:00:00 GMTSaptarsi Mondal; Kwanghee Park; Sourav Palchowdhury; Kyungwon Kwak; Minhaeng ChoIn preparation · 2026In preparationelectrolytebattery separatornanoconfinementcontact ion pairlithium transportionic conductivityCosolvents Disrupt Water H-bond Networks at Electrode Interfaces: a Surface-enhanced 2D IR Studyhttps://saptarsi-mondal.com/publications#cosolvents-electrode-se2dir-2025https://saptarsi-mondal.com/publications#cosolvents-electrode-se2dir-2025Surface-enhanced 2D IR shows that adding a small fraction of DMSO speeds up hydrogen-bond rearrangement at a gold electrode from roughly 10 ps in pure water to about 2 ps at 20 mol% DMSO — while the same mixtures slow water dynamics in the bulk. Interface and bulk respond in opposite directions to the same additive.Wed, 01 Jan 2025 00:00:00 GMTSaptarsi Mondal; Kevin Chen; Carlos R. BaizChemRxiv · 2025Under review10.26434/chemrxiv-2025-4jhpfinterfacessurface-enhanced 2D IRelectrode interfacehydrogen-bond dynamicsDMSOcosolventnitrile probePlasmon-Accelerated Structural Dynamics, Vibrational Coherence, and Energy Transport in Amorphous Poly(methyl methacrylate) Coupled to a Lossy Plasmonic Cavityhttps://saptarsi-mondal.com/publications#plasmon-accelerated-pmma-2025https://saptarsi-mondal.com/publications#plasmon-accelerated-pmma-2025Self-assembled indium tin oxide nanocrystal metasurfaces, tunable across the mid-infrared, accelerate the vibrational dynamics of an overlying polymer film by up to sevenfold — even in the lossy, weak-coupling regime — and open directional energy-transport channels.Wed, 01 Jan 2025 00:00:00 GMTSaptarsi Mondal; Stephen Montillo; Michael W. Berry; Tanmoy Paul; Sean T. Roberts; Thomas M. Truskett; Delia J. Milliron; Pengfei Huo; Carlos R. BaizUnder review · 2025Under reviewpolaritonplasmonic metasurfaceindium tin oxidevibrational coherenceenergy transportPMMAbroadband 2D IRMachine learning potentials accurately reproduce vibrational dynamics in complex environmentshttps://saptarsi-mondal.com/publications#mlip-vibrational-dynamics-2025https://saptarsi-mondal.com/publications#mlip-vibrational-dynamics-2025A test of whether a general-purpose machine-learned interatomic potential can stand in for expensive electronic-structure calculations in vibrational spectroscopy. Without system-specific tuning, the Universal Model for Atoms reproduces measured solvent-dependent 2D IR frequency-fluctuation correlation functions at a fraction of the cost.Wed, 17 Dec 2025 00:00:00 GMTChloe B. Starkey; Saptarsi Mondal; Carlos R. BaizJ. Chem. Phys. · 2025 · 163 (23), 234116Published10.1063/5.0306072probesmachine-learned interatomic potentialsUMA2D IRfrequency fluctuation correlation functionvibrational solvatochromismTuning Hydrogen Bond Networks at Gold Electrodes: A Study of Potential-Dependent DMSO−Water Interfaceshttps://saptarsi-mondal.com/publications#dmso-water-gold-electrodes-2025https://saptarsi-mondal.com/publications#dmso-water-gold-electrodes-2025Surface-enhanced infrared absorption spectroscopy combined with constant-potential molecular dynamics maps how DMSO–water mixtures reorganise at a gold electrode. DMSO acts as a hydrogen-bond network disruptor, and negative potentials drive it to accumulate at the surface while interfacial water reorients.Wed, 01 Jan 2025 00:00:00 GMTSaptarsi Mondal; Ziareena A. Al-Mualem; Alfredo E. Cardenas; Sulagna Hazarika; Hyein Lee; Hang Ren; Carlos R. BaizACS Electrochem. · 2025 · 1 (5), 709–717Published10.1021/acselectrochem.4c00175interfacesSEIRASgold electrodeDMSO–waterhydrogen-bond networkconstant-potential MDhydrogen evolution reactionRecasting the wobbling-in-a-cone model for the rotational anisotropy of phenylselenocyanate in poly(methyl methacrylate): Effect of internal bond rotation and polymer segmental motionhttps://saptarsi-mondal.com/publications#wobbling-in-a-cone-fve-2024https://saptarsi-mondal.com/publications#wobbling-in-a-cone-fve-2024The standard wobbling-in-a-cone analysis attributes all of a probe's rotational anisotropy decay to whole-molecule motion. Separating the probe's internal bond rotation from that motion gives a corrected — and considerably more accurate — measure of free-volume element size in amorphous polymers.Thu, 05 Dec 2024 00:00:00 GMTSourav Palchowdhury; Saptarsi Mondal; Kyungwon Kwak; Minhaeng ChoJ. Chem. Phys. · 2024 · 161 (21), 214112Published10.1063/5.0239896probeswobbling-in-a-conefree volume elementsrotational anisotropyPMMAphenyl selenocyanatepolymer dynamicsRevisiting the Ultrafast IR Spectroscopic Study of Free Volume Elements in Polymers: The Role of Probe Molecule's Internal Rotational Fluctuation in Anisotropy Decayshttps://saptarsi-mondal.com/publications#revisiting-free-volume-polymers-2023https://saptarsi-mondal.com/publications#revisiting-free-volume-polymers-2023IR pump-probe anisotropy of selenocyanate probes in PMMA and acrylate polymers shows that the fast (~10 ps) decay comes from the nitrile group's internal bond rotation, not whole-molecule wobbling — reassigning it changes the free-volume element sizes the measurement reports. The peer-reviewed version appeared in J. Chem. Phys. (2024).Sun, 01 Jan 2023 00:00:00 GMTSaptarsi Mondal; Sourav Palchowdhury; Kwanghee Park; Soyeon Sung; Yong Ho Lee; Kyungwon Kwak; Minhaeng ChoChemRxiv · 2023Preprint10.26434/chemrxiv-2023-q76kpprobesfree volume elementsrotational anisotropyIR pump-probephenyl selenocyanatePMMApolymer dynamicsConstruction of N-rich Aminal-Linked Porous Organic Polymers for Outstanding Precombustion CO2 Capture and H2 Purification: A Combined Experimental and Theoretical Studyhttps://saptarsi-mondal.com/publications#aminal-porous-polymers-co2-2023https://saptarsi-mondal.com/publications#aminal-porous-polymers-co2-2023Nitrogen-rich aminal-linked porous organic polymers designed for pre-combustion carbon capture. Quantum-chemical calculations account for the selectivity that the adsorption measurements reveal.Tue, 03 Oct 2023 00:00:00 GMTDebabrata Chakraborty; Rupak Chatterjee; Saptarsi Mondal; Sabuj Kanti Das; Minhaeng Cho; Asim BhaumikACS Appl. Mater. Interfaces · 2023 · 15 (41), 48326–48335Published10.1021/acsami.3c11732noncovalentporous organic polymersCO2 captureH2 purificationadsorptionCharge-Shifted Weak Noncovalent Interactions in the Atmospherically Important OCS Microhydrateshttps://saptarsi-mondal.com/publications#ocs-charge-shifted-2023https://saptarsi-mondal.com/publications#ocs-charge-shifted-2023A single-author computational and topological study showing that water binds to carbonyl sulfide through unconventional charge-shifted interactions — electron density moving into OCS antibonding orbitals — rather than through conventional hydrogen bonds.Tue, 21 Mar 2023 00:00:00 GMTSaptarsi MondalJ. Phys. Chem. A · 2023 · 127 (15), 3293–3304Published10.1021/acs.jpca.2c07670noncovalentcarbonyl sulfidemicrohydrationnoncovalent interactionscharge-shifted bondingatoms in moleculesatmospheric chemistryDual active sites in a triazine-based covalent organic polymeric framework promoting oxygen reduction reactionhttps://saptarsi-mondal.com/publications#triazine-cop-orr-2022https://saptarsi-mondal.com/publications#triazine-cop-orr-2022A metal-free triazine-based framework in which two distinct active sites cooperate to catalyse oxygen reduction, characterised experimentally and supported by electronic-structure calculations.Tue, 29 Mar 2022 00:00:00 GMTTribani Boruah; Sabuj Kanti Das; Greesh Kumar; Saptarsi Mondal; Ramendra Sundar DeyChem. Commun. · 2022 · 58, 5506–5509Published10.1039/D2CC00865Cnoncovalentoxygen reduction reactioncovalent organic polymerelectrocatalysisSolvation structure of phosphonium ionic liquid/CH3SCN mixture as electrolytes for Li-ion batteries: Infrared pump-probe spectroscopic studieshttps://saptarsi-mondal.com/publications#phosphonium-il-lithium-2022https://saptarsi-mondal.com/publications#phosphonium-il-lithium-2022Infrared pump–probe spectroscopy resolves at least four distinct lithium solvation species in a phosphonium ionic liquid electrolyte, showing how the local environment of the ion changes with salt concentration.Tue, 28 Dec 2021 00:00:00 GMTPrabhat Kumar Sahu; Jungyu Kim; Kwanghee Park; Eunchan Kim; Saptarsi Mondal; Kyungwon Kwak; Minhaeng ChoBull. Korean Chem. Soc. · 2022 · 43 (2), 215–221Published10.1002/bkcs.12463electrolyteionic liquidlithium-ion batterysolvation structurecontact ion pairIR pump-probeAdsorbed Water Structure on Acrylate-Based Biocompatible Polymer Surfacehttps://saptarsi-mondal.com/publications#adsorbed-water-acrylate-2021https://saptarsi-mondal.com/publications#adsorbed-water-acrylate-2021Femtosecond infrared pump–probe spectroscopy distinguishes two populations of water on acrylate polymer surfaces — one fast, one slow. Which population dominates tracks with whether the polymer resists protein adsorption, connecting molecular water structure to biocompatibility.Fri, 17 Sep 2021 00:00:00 GMTSaptarsi Mondal; Jooyoun Kang; Kwanghee Park; Jong Min Lim; Jeong-Hyon Ha; Kyungwon Kwak; Minhaeng ChoJ. Phys. Chem. Lett. · 2021 · 12 (38), 9275–9282Published10.1021/acs.jpclett.1c02491interfacesbiocompatible polymerPMEAadsorbed waterhydrogen bondingfemtosecond pump-probeantifoulingSulfur-containing nitrogen-rich robust hierarchically porous organic polymer for adsorptive removal of mercury: experimental and theoretical insightshttps://saptarsi-mondal.com/publications#sulfur-nitrogen-polymer-mercury-2021https://saptarsi-mondal.com/publications#sulfur-nitrogen-polymer-mercury-2021A sulfur- and nitrogen-rich porous polymer that captures mercury from water. Quantum-chemical analysis identifies the specific sulfur and nitrogen coordination responsible for the high uptake.Fri, 23 Jul 2021 00:00:00 GMTAvik Chowdhury; Sabuj Kanti Das; Saptarsi Mondal; Santu Ruidas; Debabrata Chakraborty; Sauvik Chatterjee; Manas K. Bhunia; Debraj Chandra; Michikazu Hara; Asim BhaumikEnviron. Sci.: Nano · 2021 · 8, 2641–2649Published10.1039/D1EN00448Dnoncovalentmercury removalporous organic polymerwater remediationMetal-Free Pyrene-Based Conjugated Microporous Polymer Catalyst Bearing N- and S-Sites for Photoelectrochemical Oxygen Evolution Reactionhttps://saptarsi-mondal.com/publications#pyrene-cmp-oer-2021https://saptarsi-mondal.com/publications#pyrene-cmp-oer-2021A metal-free conjugated microporous polymer that drives photoelectrochemical water oxidation, with nitrogen and sulfur sites providing the catalytic activity normally supplied by a metal centre.Fri, 24 Dec 2021 00:00:00 GMTSabuj Kanti Das; Sanjib Shyamal; Manisha Das; Saptarsi Mondal; Avik Chowdhury; Debabrata Chakraborty; Ramendra Sundar Dey; Asim BhaumikFront. Chem. · 2021 · 9, 803860Published10.3389/fchem.2021.803860noncovalentoxygen evolution reactionconjugated microporous polymerphotoelectrochemistrymetal-free catalystFluorine induced conformational switching and modulation in photophysical properties of 7-fluorotryptophan: Spectroscopic, quantum chemical calculation and molecular dynamics simulation studieshttps://saptarsi-mondal.com/publications#fluorotryptophan-conformational-2020https://saptarsi-mondal.com/publications#fluorotryptophan-conformational-2020A single fluorine substitution changes which conformer of tryptophan is populated, and with it the fluorescence behaviour — relevant to the use of fluorinated tryptophan as a protein probe.Fri, 13 Nov 2020 00:00:00 GMTTonima Nandy; Saptarsi Mondal; Prashant Chandra SinghJ. Photochem. Photobiol. · 2020 · 3, 100011Published10.1016/j.jpap.2020.100011noncovalent7-fluorotryptophanfluorescenceconformational switchingEffect of isotope substitution on the Fermi resonance and vibrational lifetime of unnatural amino acids modified with IR probe: A 2D-IR and pump-probe study of 4-azido-L-phenyl alaninehttps://saptarsi-mondal.com/publications#azidophenylalanine-isotope-2020https://saptarsi-mondal.com/publications#azidophenylalanine-isotope-2020Isotope labelling separates a genuine azide stretch from the Fermi resonance that contaminates it, giving cleaner design rules for azide-based infrared probes in proteins.Wed, 28 Oct 2020 00:00:00 GMTJun Young Park; Saptarsi Mondal; Hyeok-Jun Kwon; Prabhat Kumar Sahu; Hogyu Han; Kyungwon Kwak; Minhaeng ChoJ. Chem. Phys. · 2020 · 153 (16), 164309Published10.1063/5.0025289probesazide probeFermi resonanceisotope substitutionvibrational lifetime2D IRunnatural amino acidTwo-dimensional IR spectroscopy reveals a hidden Fermi resonance band in the azido stretch spectrum of β-azidoalaninehttps://saptarsi-mondal.com/publications#azidoalanine-fermi-resonance-2020https://saptarsi-mondal.com/publications#azidoalanine-fermi-resonance-2020Two-dimensional infrared spectroscopy resolves a Fermi resonance band that is invisible in the linear spectrum, showing why azide probe lineshapes are often harder to interpret than they appear.Fri, 07 Aug 2020 00:00:00 GMTJun Young Park; Hyeok-Jun Kwon; Saptarsi Mondal; Hogyu Han; Kyungwon Kwak; Minhaeng ChoPhys. Chem. Chem. Phys. · 2020 · 22 (34), 19223–19229Published10.1039/D0CP02693Jprobes2D IRFermi resonanceazide probeazidoalanineThiadiazole containing N- and S-rich highly ordered periodic mesoporous organosilica for efficient removal of Hg(ii) from polluted waterhttps://saptarsi-mondal.com/publications#thiadiazole-pmo-mercury-2020https://saptarsi-mondal.com/publications#thiadiazole-pmo-mercury-2020A thiadiazole-functionalised mesoporous organosilica with a very high mercury uptake capacity, in which soft sulfur sites do the binding.Fri, 28 Feb 2020 00:00:00 GMTSurajit Das; Sauvik Chatterjee; Saptarsi Mondal; Arindam Modak; Bijan Krishna Chandra; Suparna Das; Gilbert Daniel Nessim; Adinath Majee; Asim BhaumikChem. Commun. · 2020 · 56 (28), 3963–3966Published10.1039/D0CC00407Cnoncovalentmercury removalmesoporous organosilicawater treatmentSolvent organization around the noncanonical part of tyrosine modulates its fluorescence propertieshttps://saptarsi-mondal.com/publications#tyrosine-solvent-organization-2019https://saptarsi-mondal.com/publications#tyrosine-solvent-organization-2019How solvent molecules arrange around the trifluoromethyl group of a modified tyrosine determines its emission — establishing the modified residue as a viable reporter of local solvent environment in proteins.Fri, 15 Feb 2019 00:00:00 GMTTonima Nandy; Saptarsi Mondal; Prashant Chandra SinghPhys. Chem. Chem. Phys. · 2019 · 21, 6042–6050Published10.1039/C8CP06410Enoncovalenttyrosinefluorescencesolvationnoncanonical amino acidThioether-Functionalized Covalent Triazine Nanospheres: A Robust Adsorbent for Mercury Removalhttps://saptarsi-mondal.com/publications#thioether-triazine-mercury-2019https://saptarsi-mondal.com/publications#thioether-triazine-mercury-2019Thioether-functionalised triazine nanospheres that remove mercury from contaminated water rapidly and can be regenerated and reused.Mon, 11 Mar 2019 00:00:00 GMTSujan Mondal; Sauvik Chatterjee; Saptarsi Mondal; Asim BhaumikACS Sustain. Chem. Eng. · 2019 · 7 (7), 7353–7361Published10.1021/acssuschemeng.9b00567noncovalentmercury removalcovalent triazine frameworkadsorbentUnderstanding the Role of Hydrophobic Terminal in the Hydrogen Bond Network of the Aqueous Mixture of 2,2,2-Trifluoroethanol: IR, Molecular Dynamics, Quantum Chemical as Well as Atoms in Molecules Studieshttps://saptarsi-mondal.com/publications#tfe-hydrophobic-terminal-2018https://saptarsi-mondal.com/publications#tfe-hydrophobic-terminal-2018Replacing the methyl group of ethanol with a trifluoromethyl group changes both where water binds and how water molecules orient around it, weakening the cooperative hydrogen-bond network.Wed, 30 May 2018 00:00:00 GMTSaptarsi Mondal; Biswajit Biswas; Tonima Nandy; Prashant Chandra SinghJ. Phys. Chem. B · 2018 · 122 (25), 6616–6626Published10.1021/acs.jpcb.8b04365noncovalenttrifluoroethanolhydrogen bond networkmolecular dynamicsatoms in moleculesinfrared spectroscopyRole of Surface Phenolic-OH Groups in N-Rich Porous Organic Polymers for Enhancing the CO2 Uptake and CO2/N2 Selectivity: Experimental and Computational Studieshttps://saptarsi-mondal.com/publications#phenolic-oh-porous-polymers-co2-2018https://saptarsi-mondal.com/publications#phenolic-oh-porous-polymers-co2-2018Surface phenolic hydroxyl groups are shown to be the feature that raises both carbon dioxide uptake and CO2-over-nitrogen selectivity in nitrogen-rich porous polymers.Fri, 29 Jun 2018 00:00:00 GMTSabuj Kanti Das; Piyali Bhanja; Sudipta K. Kundu; Saptarsi Mondal; Asim BhaumikACS Appl. Mater. Interfaces · 2018 · 10 (28), 23813–23824Published10.1021/acsami.8b05849noncovalentCO2 captureporous organic polymergas selectivityRole of Dispersive Fluorous Interaction in the Solvation Dynamics of the Perfluoro Group Containing Moleculeshttps://saptarsi-mondal.com/publications#dispersive-fluorous-solvation-2017https://saptarsi-mondal.com/publications#dispersive-fluorous-solvation-2017Weak fluorine–fluorine dispersion interactions, not hydrogen bonding, govern how perfluorinated solvents reorganise around a dissolved dye — slowing solvation by roughly a factor of three.Mon, 24 Jul 2017 00:00:00 GMTSaptarsi Mondal; Soumit Chatterjee; Ritaban Halder; Biman Jana; Prashant Chandra SinghJ. Phys. Chem. B · 2017 · 121 (32), 7681–7688Published10.1021/acs.jpcb.7b03420noncovalentfluorous interactionsolvation dynamicsfluorescence upconversioncoumarindispersionHydrophobic fluorine mediated switching of the hydrogen bonding site as well as orientation of water molecules in the aqueous mixture of monofluoroethanol: IR, molecular dynamics and quantum chemical studieshttps://saptarsi-mondal.com/publications#monofluoroethanol-water-switching-2017https://saptarsi-mondal.com/publications#monofluoroethanol-water-switching-2017Adding a single fluorine to ethanol switches water's preferred binding site from the hydroxyl oxygen to the fluorine terminal, and reorients the water molecules that surround it.Mon, 21 Aug 2017 00:00:00 GMTSaptarsi Mondal; Biswajit Biswas; Tonima Nandy; Prashant Chandra SinghPhys. Chem. Chem. Phys. · 2017 · 19 (36), 24667–24677Published10.1039/C7CP04663Dnoncovalentmonofluoroethanolhydrogen bondinginfrared spectroscopymolecular dynamicsA combined molecular dynamics simulation, atoms in molecule analysis and IR study on the biologically important bulk fluorinated ethanols to understand the role of weak interactions in their cluster formation and hydrogen bond networkhttps://saptarsi-mondal.com/publications#fluorinated-ethanols-cluster-2017https://saptarsi-mondal.com/publications#fluorinated-ethanols-cluster-2017Fluorinated alcohols self-aggregate into clusters held together by weak C–H···F and C–H···O contacts as much as by conventional hydrogen bonds, which explains their unusual bulk behaviour as protein-stabilising solvents.Mon, 22 May 2017 00:00:00 GMTSaptarsi Mondal; Biswajit Biswas; Sunipa Sarkar; Prashant Chandra SinghJ. Mol. Liq. · 2017 · 240, 708–716Published10.1016/j.molliq.2017.05.098noncovalentfluorinated alcoholscluster formationweak interactionsatoms in moleculesCombined Molecular Dynamics, Atoms in Molecules, and IR Studies of the Bulk Monofluoroethanol and Bulk Ethanol To Understand the Role of Organic Fluorine in the Hydrogen Bond Networkhttps://saptarsi-mondal.com/publications#monofluoroethanol-ethanol-hbond-2017https://saptarsi-mondal.com/publications#monofluoroethanol-ethanol-hbond-2017A direct comparison of bulk ethanol with bulk monofluoroethanol, showing that organic fluorine acts as a genuine but weak hydrogen-bond acceptor that reshapes the liquid's network.Wed, 18 Jan 2017 00:00:00 GMTBiswajit Biswas; Saptarsi Mondal; Prashant Chandra SinghJ. Phys. Chem. A · 2017 · 121 (6), 1250–1260Published10.1021/acs.jpca.6b12770noncovalentorganic fluorinehydrogen bond networkbulk liquid structureSolvent organization around the perfluoro group of coumarin 153 governs its photophysical properties: An experimental and simulation study of coumarin dyes in ethanol as well as fluorinated ethanol solventshttps://saptarsi-mondal.com/publications#coumarin-153-perfluoro-solvation-2016https://saptarsi-mondal.com/publications#coumarin-153-perfluoro-solvation-2016Comparing coumarin dyes with and without a perfluoro group isolates the effect of fluorination on how solvent organises around a solute, and hence on its photophysics.Fri, 22 Apr 2016 00:00:00 GMTSaptarsi Mondal; Ritaban Halder; Biswajit Biswas; Biman Jana; Prashant Chandra SinghJ. Chem. Phys. · 2016 · 144 (18), 184504Published10.1063/1.4948704noncovalentcoumarin 153solvationfluorinated solventsphotophysicsRole of Hydrogen Bond in the Solvation Behavior of the Binary Mixtures Containing Fluorocarbon Alcohol Molecules and Chloroform: An Experimental and Theoretical Studyhttps://saptarsi-mondal.com/publications#fluorocarbon-alcohol-chloroform-2016https://saptarsi-mondal.com/publications#fluorocarbon-alcohol-chloroform-2016In chloroform mixtures, fluorinated alcohols form C–H···O rather than C–H···F contacts, and the resulting solvation structure explains the mixtures' non-ideal behaviour.Fri, 04 Nov 2016 00:00:00 GMTBiswajit Biswas; Saptarsi Mondal; Prashant Chandra SinghChemistrySelect · 2016 · 1 (18), 5607–5617Published10.1002/slct.201601118noncovalentchloroformfluorinated alcoholbinary mixtureNMRTheoretical Study on the Microhydration of Atmospherically Important Carbonyl Sulfide in Its Neutral and Anionic Forms: Bridging the Gap between the Bulk and Finite Size Microhydrated Clusterhttps://saptarsi-mondal.com/publications#ocs-microhydration-neutral-anionic-2015https://saptarsi-mondal.com/publications#ocs-microhydration-neutral-anionic-2015A systematic study of how carbonyl sulfide, a major stratospheric aerosol precursor, binds successive water molecules — and an analytical expression connecting small clusters to bulk hydration behaviour.Thu, 16 Apr 2015 00:00:00 GMTSaptarsi Mondal; Avula Uday Teja; Prashant Chandra SinghJ. Phys. Chem. A · 2015 · 119 (15), 3644–3652Published10.1021/acs.jpca.5b01638noncovalentcarbonyl sulfidemicrohydrationatmospheric chemistryelectron detachment energyEffect of microhydration on the atmospherically important metastable carbonyl sulfide anion: Structure, energetic, and infrared studyhttps://saptarsi-mondal.com/publications#ocs-anion-microhydration-2015https://saptarsi-mondal.com/publications#ocs-anion-microhydration-2015Hydration stabilises the otherwise metastable carbonyl sulfide anion, with up to four water molecules binding directly and the rest forming an outer network.Fri, 13 Mar 2015 00:00:00 GMTSaptarsi Mondal; Avula Uday Teja; Prashant Chandra SinghInt. J. Quantum Chem. · 2015 · 115 (12), 785–795Published10.1002/qua.24902noncovalentcarbonyl sulfide anionmicrohydrationinfraredstabilityNoble gas induced surprisingly higher stability of π hydrogen bonded complex: comparative study of hydrogen bonded complexes of HKrCCH and HCCH with H2O, NH3, CH3OH and CH3NH2https://saptarsi-mondal.com/publications#noble-gas-pi-hydrogen-bond-2014https://saptarsi-mondal.com/publications#noble-gas-pi-hydrogen-bond-2014Inserting a krypton atom into acetylene makes its π hydrogen-bonded complexes two to three times more stable — a cooperative effect between the noble-gas bond and the hydrogen bond.Fri, 11 Apr 2014 00:00:00 GMTSaptarsi Mondal; Prashant Chandra SinghRSC Adv. · 2014 · 4 (40), 20752–20760Published10.1039/C3RA47427Enoncovalentnoble gas compoundpi hydrogen bondcooperativityquantum chemistry