Computational and Theoretical Chemistry Research Group

Identical Diffusion Distributions and Co-Cluster Formation Dictate Azeotrope Formation: Microscopic Evidences and Experimental Signatures S. Chowdhury, Pradip Kr. Ghorai, N. C. Maity, K. Kumbhakar, R. Biswas J. Phys. Chem. B (2023), 127 8417 - 8431 DOI:doi.org/10.1021/acs.jpcb.3c02486 Functional Polymer Material with Efficient Optical Tunability Rajan Kumar, Nishkarsh Kumar, Shubham Chandel, Akash Tiwari, Arijit Bag, Pradip Kr. Ghorai, Nirmalya Ghosh and Raja Shunmugam Chemistry Select (2023), DOI:doi.org/10.1002/slct.202302213 Separation of trans-1, 3‑butadiene from C4 hydrocarbons mixtures by metal organic framework: A molecular dynamics simulation investigation Piyali Mukherjee and Pradip Kr. Ghorai Chemical Physics (2023), 566, 111790 - 11798 DOI:doi.org/10.1016/j.chemphys.2022.111790 Difference in “supercooling” affinity between (acetamide + Na/KSCN) deep eutectics: Reflections in the simulated anomalous motions of the constituents and solution Swarup Banerjee, Pradip Kr. Ghorai, D. Maji and Ranjit Biswas J. Phy. Chem. B (2022), 126, 10146 - 10155 DOI:doi.org/10.1021/acs.jpcb.2c04994 Probing the Dynamics Between the Substrate and the Product Towards Glucose Tolerance of Halothermothrix orenii β-Glucosidase Sukanya Konar, Sushant K. Sinha, Supratim Datta and Pradip Kr. Ghorai Journal of Biomolecular Sructure and Dynamics (2021), 39, 5438 DOI:doi.org/10.1080/07391102.2020.1796789 Dynamic Heterogeneity, Correlated Time and Length Scales in Ionic Deep Eutectics: Ionic and Temperature Dependence Swarup Banerjee, Pradip Kr. Ghorai, Suman Das, Juriti Rajbangshi and Ranjit Biswas J. Chem. Phys. (2020), 153, 234502 DOI:https://doi.org/10.1063/5.0024355 Polyperoxides from Cyclic Monomers: Synthesis, Characterization and High Pressure Kinetics Study Sourav Mete, Piyali Mukherjee, Krishna Gopal Goswami, Pradip Kr. Ghorai and Priyadarsi De ACS Appl. Polym. Mater (2020), 9, 4109 DOI:https://doi.org/10.1021/acsapm.0c00722 Cosolvent polarity dependence of solution structure in [BMIM] [PF6] + acetonitrile/1, 4-dioxane/hexane binary mixtures: Insights from composition dependent Voronoi polyhedra analyses, iso-surfaces and radial distribution functions Juriti Rajbangshi, Swarup Banerjee, Pradip Kr. Ghorai and Ranjit Biswas J. Mol. Liquid (2020), 306, 113746 DOI:doi.org/10.1016/j.molliq.2020.113746 Equilibrium Solvation, Electron-Transfer Reactions, and Stokes-Shift Dynamics in Ionic Liquids Pradip Kr. Ghorai and Dmitry Matyushov J. Phys. Chem. B (2020), 124, 3754 DOI:doi.org/10.1021/acs.jpcb.0c01773 Elucidating the regulation of glucose tolerance in a β-glucosidase from Halothermothrix orenii by active site pocket engineering and computational analysis Sushant Sinha, Shibashis Das, Sukanya Konar, Pradip Kr. Ghorai, Rahul Das and Supratim Datta International Journal of Biological Macromolecules (2020), 156, 621 DOI:10.1016/j.ijbiomac.2020.04.036 The Effect of Ionic Liquid on the Structure of Active Site Pocket and Catalytic Activity of a β-Glucosidase from Halothermothrix orenii Sukanya Konar, Sushant K. Sinha, Supratim Datta and Pradip Kr. Ghorai J. Mol. Liq. (2020), 306, 112879 DOI:10.1016/j.molliq.2020.112879 Dynamic Susceptibility and Structural Heterogeneity of Large Reverse Micellar Water: An Examination of the Core–Shell Model via Probing the Layer-wise Features Atanu Baksi, Pradip Kr. Ghorai and Ranjit Biswas J. Phys. Chem. B (2020), 124, 2848 DOI:10.1021/acs.jpcb.9b11895 A Robust Tripeptide for In-Field Selective Naked Eye Ultratrace Detection of 2,4,6-Trinitrophenol Sujay Nandi, Srayoshi Roy Chowdhury, Debasish Podder, Pradip Kr. Ghorai and Debasish Haldar Crys. Growth Des. (2020), 3, 1884 DOI:https://doi.org/10.1021/acs.cgd.9b01591 Topology-controlled Selective Fe3+ Binding in Water by δ Peptides with Dihydropyrimidinone Containing Amino Acid Debasish Podder, Supriya Sasmal, Sukanya Konar, Pradip Kr. Ghorai and Debasish Haldar Crys. Growth Des. (2020), 3, 1760 DOI:https://doi.org/10.1021/acs.cgd.9b01492 Probing the Effect of Glucose on the Activity and Stability of a β-Glucosidase: An All Atom Molecular Dynamic Simulation Investigation Sukanya Konar, Sushant K. Sinha, Supratim Datta and Pradip Kr. Ghorai ACS Omega (2019), 6, 11189 DOI:10.1021/acsomega.9b00509 Dial-In” Emission from Unique Flexible Material with Polarization Tuneable Spectral Intensity Rajan Kumar, Subir Kumar Ray, Saikat Mukherjee, Sudipta Saha, Arjit Bag, Pradip K Ghorai, Nirmalya Ghosh and Raja Shunmugam CHEMISTRY A European Journal (2019) DOI:https://doi.org/10.1002/chem.201902333 Water-mediated Weakening of Inter-ionic Interactions in Aqueous Mixtures of Ionic Liquid: An Investigation Combining Quantum Chemical Calculations and Classical Molecular Dynamics Simulations Sukanya Konar, Anirban Sharma, Swarup Banerjee, Pradip Kr. Ghorai and Ranjit Biswas Chemical Physics (2019), 524, 31 DOI:10.1016/j.chemphys.2019.04.027 Impact of Attractive Interaction Length Scale on the Dynamical Heterogeneity Shashank Pant and Pradip kr. Ghorai J. Chem. Sci. (2019), 31, 131 DOI: 10.15406/mojcrr.2019.02.00058 Engineering photo cross-linked porous network for efficient and selective removal of toxicants from waste water Sayantani Bhattacharya, Ajith Nair, Arijit Bag, Pradip Kr. Ghorai and Raja, Shunmugam MOJ Research Review (2019), 2, 69 DOI: 10.1021/acs.macromol.8b01981 Degradable Crystalline Polyperoxides from Fatty Acid Containing Styrenic Monomers Sourav Mete, Piyali Mukherjee, Binoy Maiti, Sunirmal Pal, Pradip Kr. Ghorai and Priyadarsi De Macromolecules (2018), 51, 8192 DOI: 10.1021/acs.macromol.8b01981 Effect of alcohols on the structure and dynamics of [BMIM][PF6] ionic liquid: A combined molecular dynamics simulation and Voronoi tessellation investigation Anirban Sharma and Pradip Kr. Ghorai J. Chem. Phys.(2018), 148, 204514 DOI: https://doi.org/10.1063/1.5008439 Effect of Host Framework on the Diffusion Process in Microporous Material: A Molecular Dynamics Simulation Investigation Anirban Sharma and Pradip Kr. Ghorai J. Mol. Model.(2017), 23, 324 DOI: doi.org/10.1007/s00894-017-3491-9 Effect of Force and Location of Bottleneck for Particle Moving Through Window Under Encapsulation Anirban Sharma and Pradip Kr. Ghorai J. Chem. Sci. (2017), 129, 1293-1300 DOI: https://doi.org/10.1007/s12039-017-1336-9 Enhancement of biocompatibility and photoacoustic contrast activity of metal clusters Arijit Bag and Pradip Kr. Ghorai Journal of Molecular Graphics and Modelling (2017), 75, 220-232 DOI: 10.1016/j.jmgm.2017.05.011 Development of Quantum Chemical Method to Calculate Half Maximal Inhibitory Concentration (IC50) Arijit Bag and Pradip Kr. Ghorai Molecular Informatics (2016), 35(5), 199-206 DOI: 10.1002/minf.201501004 Conventional fluorophore-free dual pH- and thermo-responsive luminescent alternating copolymer Biswajit Saha, Kamal Bauri, Arijit Bag, Pradip Kr. Ghorai and Priyadarsi De Polym. Chem (2016), 7, 6895–6900 DOI: 10.1039/c6py01738j Structure and Dynamics of Ionic Liquid [MMIM][Br] Confined in Hydrophobic and Hydrophilic Porous Matrices: A Molecular Dynamics Simulation Study Anirban Sharma and Pradip Kr. Ghorai J. Phys. Chem. B (2016), 120, 11790−11799 doi:10.1021/acs.jpcb.6b07269 Structural anomaly of core-softened fluid confined in single walled carbon nanotube: a molecular dynamics simulation investigation Shashank Pant and Pradip Kr. Ghorai Molecular Physics (2016), 114, 1771 doi: 10.1080/00268976.2016.1149242 Effect of water on structure and dynamics of [BMIM][PF6] ionic liquid: An all-atom molecular dynamics simulation investigation Anirban Sharma and Pradip Kr. Ghorai J. Chem. Phys.(2016), 144, 114505 doi: 10.1063/1.4944083 Computational investigation of the ligand field effect to improve the photoacoustic properties of organometallic carbonyl clusters Arijit Bag and Pradip Kr. Ghorai RSC Adv.(2015), 5(42), 31575–31583 DOI: 10.1039/c5ra01757b CO adsorption on FeN (N = 1–4) transition metal clusters: a density functional theory study Vivek Sinha and Pradip Kr. Ghorai Current Science (2014), 196, 1243 Full Text The Non-innocent Phenalenyl Unit: An Electronic Nest to Modulate the Catalytic Activity in Hydroamination Reaction Arup Mukherjee, Tamal K. Sen, Pradip Kr. Ghorai and Swadhin K. Mandal Scientific Reports (2013), 3, 2821 doi : 10.1038/srep02821 Organozinc Catalyst on Phenalenyl Scaffold for Intramolecular Hydroamination of Aminoalkene Arup Mukherjee, Tamal K. Sen, Pradip Kr. Ghorai and Swadhin Mandal Organometallic (2013), 32, 7213 doi : 10.1021/om400906u Solute and Solvent Dynamics in Confined Equal-Sized Aqueous Environments of Charged and Neutral Reverse Micelles: A Combined Dynamic Fluorescence and All-Atom Molecular Dynamics Simulation Study Biswajit Guchait, Ranjit Biswas and Pradip Kr. Ghorai J. Phys. Chem. B (2013), 117, 3345 doi : 10.1021/jp310285k Hierarchical self-assembly of naphthalene bisimides to fluorescent microspheres and fluoride sensing Poulami Jana, Suman Kumar Maity, Santu Bera, Pradip Kr. Ghorai and Debasish Haldar Cryst. Eng. Comm. (2013), 15, 2512 doi : 10.1039/C3CE26700H Identical RNA-protein interactions in vivo & in vitro and a scheme of folding the newly synthesized proteins by ribosomes Debasis Das, Dibyendu Samanta, Salman Hasan, Anindita Das, Arpita Bhattacharya, Santanu Dasgupta, Abhijit Chakrabarti, Pradip Kr. Ghorai and Chanchal Das Gupta J. Biol. Chem. (2012), 287, 37508 Full Text Phenalenyl-Based Organozinc Catalysts for Intramolecular Hydroamination Reactions: A Combined Catalytic, Kinetics, and Mechanistic Investigation of the Catalytic Cycle Arup Mukherjee, Tamal K. Sen, Pradip Kr. Ghorai, Prinson P. Samuel, Carola Schulzke and Swadhin K. Mandal Chem. Euro. Journal (2012), 18, 10530 doi : 10.1002/chem.201200868 Insights into H-aggregates and CH•••O hydrogen bonds mediated self-assembly of pyromellitic bisimide Poulami Jana, Sibaprasad Maity, Suman Kumar Maity, Pradip Kr. Ghorai and Debasish Haldar Crys. Eng. Comm. (2012), 14, 6586 doi : 10.1039/C2CE25778E Photo-induced charge-transfer complex formation and organogelation by a tripeptide Poulami Jana, Sibaprasad Maity, Suman Kumar Maity, Pradip Kr. Ghorai and Debasish Haldar Soft Matter (2012), 8, 5621 doi : 10.1039/C2SM25062D Oidative Polymerization of para-substituted Styrene derivatives: Synthesis, Characterization and Kinetic Study Sunirmal Pal, Pradip Kr. Ghorai and Priyadarsi De Polymer (2012), 53, 3687 doi : 10.1016/j.polymer.2012.06.005 Kinetic and Thermodynamical Study of the Oxidative Polymerizations of α-Substituted Styrenes S. Pal, Pradip Kr. Ghorai and P. De Polm. Bulletin (2012), 69, 149 doi : 10.1007/s00289-011-0697-3 Phenalenyl-Based Molecules: Tuning the Lowest Unoccupied Molecular Orbital to Design a Catalyst T. K. Sen, A. Mukherjee, A. Modak, Pradip Kr. Ghorai, D. Kratzert, M. Granitzka, D. Stalke and S. K. Mondal Chem. Euro. Journal (2012), 18, 54 doi : 10.1002/chem.201103224 Living Nanocatalyst for Effective Synthesis of Symmetrical Biaryls S. Santra, P. Ranjan, Pradip Kr. Ghorai and S. K. Mandal Inorg. Chim. Acta (2011), 372, 47 doi : 10.1016/j.ica.2011.01.056 Assembling Zirconium and Calcium Moieties through an Oxygen Center for Intramolecular Hydroamination Reaction: A Single System for Double Activation A. Mukherjee, S. Nembenna, T. K. Sen, S. P. Sarish, P. K. Ghorai, H. Ott, D. Stalke, S. K. Mandal and H. W. Roesky Angew. Chem. Int. Ed. (2011), 50, 3968 doi : 10.1002/ange.201100022 (selected as Hot Paper by Angew. Chem.) Atomistic Simulation Study of Striped Phase Separation in Mixed-Ligand Self-Assembled Monolayer Coated Pradip Kr. Ghorai and Sharon C. Glotzer J. Phys. Chem. C (2010), 114, 19182 doi : 10.1021/jp105013k Conformational Preferences of n-Butane Inside Zeolite NaY: Comparison of Other Related Properties with iso-Butane Pradip Kr. Ghorai J. Phys. Chem. C (2010), 114, 6492 doi : 10.1021/jp100394f The effect of nanometre-scale structure on interfacial energy Jeffrey J. Kuna, Kislon Voïtchovsky, Chetana Singh , Hao Jiang , Steve Mwenifumbo, Pradip Kr. Ghorai, Molly M. Stevens, Sharon C. Glotzer and Francesco Stellacci Nature materials (2009), 10, 837 doi : 10.1038/nmat2534 Size Limitations for the Formation of Ordered Striped Nanoparticle R. P. Carney, G. A. DeVries, C. Dubois, H. Kim, J. Y. Kim, C. Singh, Pradip Kr. Ghorai, J. B. Tracy, R. L. Stiles, R. W. Murray, S. C. Glotzer, and F Stellacci J. Am. Chem. Soc. (2008), 130, 798 doi : 10.1021/ja077383m Diffusion in Nanoporous Phases: Size Dependence and Levitation Effect Pradip Kr. Ghorai and S. Yashonath J. Phys. Chem. B (2008), 112, 665 doi : 10.1021/jp076031z Entropy-Mediated Patterning of Surfactant-Coated Nanoparticles and Surfaces Chetana Singh, Pradip Kr. Ghorai, Mark A. Horsch, Alicia M. Jackson, A. M. Larson, Francesco Stellacci, and Sharon C. Glotzer Phys. Rev. Lett. (2007), 99, 226106 doi : 10.1103/PhysRevLett.99.226106 Molecular dynamics simulation study of self-assembled monolayers of alkanethiol surfactants on spherical gold nanoparticles Pradip Kr. Ghorai and S. C. Gotzer J. Phys. Chem. C. (2007), 111, 15857 doi : 10.1021/jp0746289 Solvent reorganization entropy of electron transfer in polar solvents Pradip Kr. Ghorai and Dmitry Matyushov J. Phys. Chem. A (2006), 110, 8857 doi : 10.1021/jp056261i Evidence in support of levitation effect as the reason for size dependence of ionic conductivity in water: a molecular dynamics study Pradip Kr. Ghorai and S. Yashonath J. Phys. Chem. B (2006), 110, 12179 doi : 10.1021/jp061511w Existence of a Size-Dependent Diffusivity Maximum for Uncharged Solutes in Water and Its Implications Pradip Kr. Ghorai and S. Yashonath J. Phys. Chem. B (2006), 110, (24) 12072–12079 doi : 10.1021/jp060032u Solvent reorganization of electron transitions in viscous solvents Pradip Kr. Ghorai and Dmitry Matyushov J. Chem. Phys. (2006), 124, 144510 doi : 10.1063/1.2185102 Intermolecular potential for methane in zeolite A and Y: Adsorption isotherm and related properties Pradip Kr. Ghorai, M. Sluiter, S. Yashonath and Y. Kawazoe Solid State Science (2006), 8, 248 doi : 10.1016/j.solidstatesciences.2006.02.016 Reorganization energy of electron transfer at the solvent glass transition Pradip Kr. Ghorai and Dmitry Matyushov J. Phys. Chem. B (2006), 110, 1866 doi : 10.1021/jp055235 Dynamical Arrest of Electron Transfer in Viscous Solvents Pradip Kr. Ghorai and Dmitry Matyushov J. Am. Chem. Soc. (2005), 127, 16390 doi : 10.1021/ja0535920 Diffusion maxima as a function of size in dense liquids Pradip Kr. Ghorai, A. V. Anil Kumar, Srikanth Sastry, and S. Yashonath Phys. Rev. E (2005), 72, 030202 doi : 10.1103/PhysRevE.72.030202 Size-dependent maximum in ion conductivity : the levitation effect provides an alternative explanation Pradip Kr. Ghorai, S. Yashonath and R. M. Lynden-Bell J. Phys. Chem. B (2005), 109, 8120 doi : 10.1021/jp044605j Stokes-Einstein relation and levitation effect: size-dependent diffusion maximum in dense fluids and close packed disordered solids Pradip Kr. Ghorai and S. Yashonath J. Phys. Chem. B (2005), 109, 5824 doi : 10.1021/jp046312w Levitation Effect: Distinguishing anomalous from linear regime of guests sorbed in zeolites through the decay of intermediate scattering function and wavevector dependence of self diffusivity Pradip Kr. Ghorai and S. Yashonath J. Phys. Chem. B (2005), 109, 3979 doi : 10.1021/jp046121t Classification of the third regime in the size dependence of self diffusivity in levitation effect Pradip Kr. Ghorai and S. Yahsonath Chem. Phys. Lett. (2005), 402, 222 doi : 10.1016/j.cplett.2004.11.086 Diffusion anomaly at low temperature in confined systems from the rare events method Pradip Kr. Ghorai and S. Yashonath J. Phys. Chem. B (2004), 108, 7098 doi : 10.1021/jp037777+ Translational and rotational diffusion of SF6 in zeolite Pradip Kr. Ghorai and S. Yashonath J. Chem. Phys. (2004), 120, 5315 doi : 10.1063/1.1647049 Adsorption isotherm and other properties of methane in zeolite A from an intermolecular potential derived from ab initio calculations Pradip Kr. Ghorai, M. Sluiter, S. Yashonath and Y. Kawazoe J. Am. Chem. Soc. (2003), 125, 16192 doi : 10.1021/ja037274h Diffusion anomaly as a function of molecular length of linear molecules: levitation effect Pradip Kr. Ghorai, S. Yashonath, P. Demontis and G. B. Suffritti J. Am. Chem. Soc. (2003), 125, 7116 doi : 10.1021/ja028534i Low temperature intracage and intercage migration rates for guest atoms of varying sizes in zeolite NaY Pradip Kr. Ghorai and S. Yashonath Chem. Phys. Lett. (2002), 359, 507 doi : 10.1016/S0009-2614(02)00728-5 Estimation of slow diffusion rates in confined systems: CCl4 in zeolite NaA Pradip Kr. Ghorai, S. Yashonath and R. M. Lynden-Bell Mol. Phys. (2002), 100, 641 doi : 10.1080/00268970110103147