Prasenjit Seal

I am a researcher in the Aerosol Physics Laboratory of Tampere University, Finland. 

My research areas are based on computational chemistry and molecular modeling., which ranges from small organic molecules to medium-sized clusters to soft matters.

Aerosol Physics, Physics Unit

1.“Explicit role of dynamical and nondynamical electron correlations on broken symmetry in C4N+2 clusters” by S. Sen, P. Seal, and S. Chakrabarti, Phys. Rev. B 73, 245401 (2006).

2. “Explicit role of dynamical and nondynamical electron correlation on singlet–triplet splitting in carbenes ”, by P. Seal and S.Chakrabarti, Chem. Phys. 332, 232 (2007).

3. “Origin of the Nonplanarity of Tetrafluoro Cyclobutadiene, C4F4” by P. Seal and S.Chakrabarti, J. Phys. Chem. A 111, 715 (2007).

4. “Reply to “Comment on ‘Origin of the Nonplanarity of Tetrafluoro Cyclobutadiene, C4F4’”” by P. Seal and S.Chakrabarti, J. Phys. Chem. A 111, 5119 (2007).

5. “Scalar relativistic effect on lattice dimerization in metastable gold nanowire of finite length” by P. Seal and S. Chakrabarti, Chem. Phys. 335, 201 (2007).

6. “Is Nucleus-Independent Chemical Shift Scan a Reliable Aromaticity Index for Planar Heteroatomic Ring Systems?” by P. Seal and S. Chakrabarti, J. Phys. Chem. A 111, 9988 (2007).

7. “Static and dynamic hyperpolarizability tensors of aluminum metal clusters, Al4M4 (M = Li, Na, and K)” by S. Sen, P. Seal, and S. Chakrabarti, Phys. Rev. B 76, 115414 (2007) * Virtual Journal of Nanoscale Science & Technology--- September 24, 2007 Volume 14, Issue 24).

8. “SixC1-xO2 alloys: a possible route to stabilize carbon-based silica-like solids?” by A. Aravindh, A. Arkundato, S. Barman, S. Baroni, B. L. Bhargava, K. R. S. Chandrakumar, W. Chen, R. Cherian, A. dal Corso, S. Datta, S. de Gironcoli, S. S. Dhayal, A. K. Dixit, S. Dutta, P. D'yachkov, C. G. Floare, N. Ganguli, S. Ganguly, R. Gebauer, S. Ghosh, P. Giannozzi, Govind, A. J. Hatt, K. P. S. S Hembram, M. Imam, V. Jayalakshmi, C. S. Jayanthi, T. Kelkar, A. Kumar, J. H. Lee, M.-Soon Lee, D. Lonappan, P. Mahadevan, S. S. Mallajosyula, M. Marathe, N. Marzari, B. Melot, N. Miller, J. Morrone, S. Nanavati, A. Nanayakkara, P. K. Nandi, S. Narasimhan*, B. Natarajan, F. Parvin, S. Paul, K. Pradhan, G. Praveena, D. L.V. K. Prasad, H. K. Poswal, B. Pujari, R. Pushpa, K. H. K. Reddy, S. K. Saha, C. Sbraccia, S. Scandolo, P. Seal, G. S. Shafai, K.V. Shanavas, J. O. H. Simrall, A. Srirangarajan, V. Srivastava, M. K. Talati, Y. Tantirungrotechai, K. Tarafder, T. Thomas, and T. Uthayathasan, Solid State Communications 144, 273 (2007).

9. “Static first order hyperpolarizabilities of DNA base pairs: A configuration interaction study” by P. Seal, P. C. Jha and S. Chakrabarti, J. Mol. Struct.(THEOCHEM) 855, 64 (2008).

10. “Searching of potential energy curves for the benzene dimer using dispersion-corrected density functional theory” by P. C. Jha, Z. Rinkevicius, H. Ågren, P. Seal and S. Chakrabarti, Phys. Chem. Chem. Phys. 10, 2715 (2008).

11. “Magnetic Interactions in Alkyl Substituted Cyclohexane Diradical Systems: A Broken Symmetry Approach” by P. Seal and S. Chakrabarti, J. Phys. Chem. A 112, 3409 (2008).

12. “Magnetic Interactions in Dehydrogenated Guanine-Cytosine Base Pair” by P. Seal, P. C. Jha, H. Ågren and S. Chakrabarti, Chem. Phys. Lett. 465, 285 (2008).

13. “Static and dynamic polarizabilities of (CdSe)n (n=1-16) clusters” by P. C. Jha, P. Seal, S. Sen, H. Ågren and S. Chakrabarti, Comp. Mat. Sci. 44, 728 (2008).

14. “Is nucleus-independent chemical shift scan a reliable aromaticity index for planar and neutral A2B2 clusters?” by P. Seal, J. Mol. Struct. (THEOCHEM) 893, 31(2009).

15. “Suitability of Double Hybrid Density Functionals and Their Dispersion-Corrected Counterparts in Producing the Potential Energy Curves for CO2 – Rg (Rg: He, Ne, Ar and Kr) Systems” by P. Seal and S. Chakrabarti, J. Phys. Chem. A 113, 1377 (2009).

16. “CH/π Interaction in Benzene and Substituted Derivatives with Halomethane: A Combined Density Functional and Dispersion-Corrected Density Functional Study” by R. C. Dey, P. Seal, and S. Chakrabarti, J. Phys. Chem. A 113, 10113 (2009).

17. “Static First Order Nonlinear Optical Tensors of Alkali Metal Doped Linear (HCN)n Clusters: A Configuration Interaction Study” by P. Seal and S. Chakrabarti, accepted, Computing Lett. (CoLe) (2009).

18. “Nonlinear Optical Switching Properties in the Furylfulgide Aberchrome 540-Dihydrobenzofuran Derivative Pair of Photochromic Materials” by P. Seal and S. Chakrabarti, J. Phys. Chem. A 114, 673 (2010).

19. “Role of π-Conjugation in Influencing the Magnetic Interactions in Dinitrenes: A Broken-Symmetry Approach” by R. Ghosh, P. Seal, and S. Chakrabarti, J. Phys. Chem. A 114, 93 (2010).

20. “Ab initio investigation on the nonlinear optical properties of CdnTen (n=1-10) clusters” by P. Seal, S. Sen, and S. Chakrabarti, Chem. Phys. 367, 152 (2010).

21. “Carbondioxide Rare-Gas Systems: Sensitivity of Basis Sets and Double-Hybrid Density Functionals” by P. Seal, J. Comput. Chem. 31, 2001 (2010).

22. “A Comparative Study of the Nonlinear Optical Properties of CdnXn (X: S, Se and Te) Clusters” by S. Sen, P. Seal, and S. Chakrabarti, J. Cluster Sci. 21, 591 (2010).

23. "Statistical Thermodynamics of 1-Butanol, 2-Methyl-1-Propanol, and Butanal" by P. Seal, E. Papajak, T. Yu, and D. G. Truhlar, J. Chem. Phys. 136, 034306/1-10 (2012).

24. "Kinetics of the Hydrogen Abstraction from Carbon-3 of 1-Butanol by Hydroperoxyl Radical: Multi-Structural Variational Transition State Calculations of a Reaction with 262 Conformations of the Transition State" by P. Seal, E. Papajak, and D. G. Truhlar, J. Phys. Chem. Lett. 3, 264 (2012).

25. "Thermochemistry of Radicals Formed by Hydrogen Abstraction from 1-Butanol, 2-Methyl-1-Propanol, and Butanal" by E. Papajak, P. Seal, X. Xu, and D. G. Truhlar, J. Chem. Phys. 137, 104314/1-13(2012).

26. "Role of Conformational Structures and Torsional Anharmonicity in Controlling Chemical Reaction Rates and Relative Yields: Butanal + HO2 Reactions" by J. Zheng, P. Seal and D. G. Truhlar, Chem. Sci. 4, 200 (2012).

27. "Kinetics of the Hydrogen Atom Abstraction Reactions from 1-Butanol by Hydroxyl Radical: Theory Matches Experiment and More" by P. Seal, G. Oyedepo, and D. G. Truhlar, J. Phys. Chem. A 117, 275 (2013).

28. “Assessment of range-separated time-dependent density-functional theory for calculating C6 dispersion coefficients” by J. Toulouse, E. Rebolini, T. Gould, J. Dobson, P. Seal, and J. G. Ángyán, J. Chem. Phys. 138, 194106 (2013).

29. “Large Entropic Effects on the Thermochemistry of Silicon Nanodusty Plasma Constituents” by P. Seal and D. G. Truhlar, J. Am. Chem. Soc. 136, 2786 (2014).

30. “Entropic Effects on the Free Energies of Clusters in Silane Plasmas” by P. Seal, J. Zheng, and D. G. Truhlar, J. Phys. Chem. C 119, 10085 (2015).

31. “Nanodusty plasma chemistry: a mechanistic and variational transition state theory study of the initial steps of silyl anion–silane and silylene anion–silane polymerization reactions” by J. L. Bao, P. Seal, and D. G. Truhlar, Phys. Chem. Chem. Phys. 17, 15928 (2015). 

32. “First-Principle Framework for Total Charging Energies in Electrocatalytic Materials and Charge-Responsive Molecular Binding at Gas-Surface Interfaces” by X. Tan, H. A. Tahini, P. Seal, and S. C. Smith, ACS Appl. Mater. Interfaces 8, 10897 (2016).

33. “Dynamical interactions of 5-fluorouracil drug with dendritic peptide vectors: The Impact of Dendrimer Generation, Charge, Counter-Ions and Structured Water” by S. De Luca, P. Seal, D. Ouyang, H. S. Parekh, S. K. Kannam, and S. C. Smith, J. Phys. Chem. B 120, 5732 (2016). 

34. “Nonlinear Optical Properties of the Hula Hoop [n]-Cycloparaphenylenes and their Halo Derivatives at Nd:YAG Laser Frequency” by P. Seal, ChemistrySelect, 2, 8393 (2017). 

35. “Binding and Release between Polymeric Carrier and Protein Drug: pH Mediated Interplay of Coulomb Forces, Hydrogen Bonding, van der Waals Interactions and Entropy” by S. De Luca, F. Chen, P.Seal, M. H. Stenzel, and S. C. Smith, Biomacromolecules, 18, 3665 (2017).

36. “Synthesis, optical properties and theoretical modelling of discrete emitting states in doped silicon nanocrystals for bioimaging” by B. F. P. McVey, D. Konig, X. Cheng, P. B. O'Mara, P. Seal, X. Tan, H. A. Tahini, S. C. Smith, J. J. Gooding, and R. D. Tilley, Nanoscale, 10, 15600 (2018).

37. "Unraveling Photocatalytic Mechanism and Selectivity in PET-RAFT Polymerization" by P. Seal, J. Xu, S. De Luca, C. Boyer, and S. C. Smith, Adv. Theor. Simul., 2, 1900038 (2019).

38. "Time-resolved, broadband UV-absorption spectrometry measurements of Criegee intermediate kinetics using a new photolytic precursor: unimolecular decomposition of CH2OO and its reaction with formic acid " by J. Peltola, P. Seal, A. Inkilä, and A. J. Eskola, Phys. Chem. Chem. Phys., 22, 11797 (2020). [Back Cover]

39. "Direct Kinetic Measurements and Master Equation Modelling of the Unimolecular Decomposition of Resonantly-Stabilized CH2CHCHC(O)OCH3 Radical and an Upper Limit Determination for CH2CHCHC(O)OCH3 + O2 Reaction " by S. P. Joshi, P. Seal, T. T. Pekkanen, R. S. Timonen, and A. J. Eskola, Z. Phys. Chem., 234, 1251 (2020).

40. "Cell Membrane Penetration without Pore Formation: Chameleonic Properties of Dendrimers in Response to Hydrophobic and Hydrophilic Environments" by S. De Luca, P. Seal, H. S. Parekh, K. R. Tupally, and S. C. Smith, Adv. Theor. Simul., 3, 1900152 (2020). [Published in Advanced Science News: Bridges, wires and a chameleon: Crossing the membrane’s fortifications]

41. "Enhancing Cationic Drug Delivery with Polymeric Carriers: The Coulomb-pH Switch Approach" by S. De Luca, J. Treny, F. Chen, P. Seal, M. H. Stenzel, and S. C. Smith, published online, Adv. Theor. Simul. 2000247 (2020).

42. "An Experimental and Master-Equation Modeling Study of the Kinetics of the Reaction between Resonance-Stabilized (CH3)2CCHCH2 Radical and Molecular Oxygen" by S. P. Joshi, T. T. Pekkanen, P. Seal, R. S. Timonen, and A. J. Eskola, Phys. Chem. Chem. Phys. 23, 20419 (2021).

43. "Solving the discrepancy between the direct and relative-rate determinations of unimolecular reaction kinetics of dimethyl-substituted Criegee intermediate (CH3)2COO using a new photolytic precursor" by S. P. Joshi, T. T. Pekkanen, P. Seal, R. S. Timonen, and A. J. Eskola, Phys. Chem. Chem. Phys. 24, 5211 (2022).