(Click on DOI for link)

          2024

1. A. Rajput, P. Sivasakthi, P. K. Samanta*, B. Chakraborty, “Recognizing the Reactive Site of SnFe2O4 for the Oxygen Evolution Reaction: Synergistic Effect of Sn(II) and Fe(III) in Stabilizing Reaction Intermediates.” Nanoscale, XX (xx), xxxx-xxxx (2024). DOI: 10.1039/D4NR03107E
2. M. Chakraborty, P. K. Samanta, and M. Chakravarty, “C3-symmetric like structurally twisted molecular architecture: mechano-chromic/fluorochromic behavior and selective multiphase detection of Pd(II).” ChemPhotoChem, XX (xx), xxxx-xxxx (accepted, 2024).
3. P. Sivasakthi and P. K. Samanta*, “Unveiling the Photophysical and Excited State Properties of Multi-Resonant OLED Emitters using Combined DFT and CCSD Method.” Phys. Chem. Chem. Phys., 26 (30), 20672-20683 (2024). DOI: 10.1039/D4CP00637B
4. N. P. S. Kothoori, P. Sivasakthi, M. Baithy, R. Misra and P. K. Samanta*, “Rational Design and Investigation of Nonlinear Optical Response Properties of Pyrrolopyrrole Aza-BODIPY-Based Novel Push-Pull Chromophore.” RSC Adv., 14(22), 15560-15570 (2024). DOI: 10.1039/D4RA02861A
5. S. Khan, S. Chand, P. Sivasakthi, P. K. Samanta, and C. Chakraborty, “A Highly Robust and Conducting Ultramicroporous 3D Fe(II) based Metal-Organic Framework for Efficient Energy Storage.” Small, 20 (33), 2401102 (2024). DOI: 10.1002/smll.202401102
6. A. Jain, P. Sivasakthi, P. K. Samanta, and M. Chakravarty, “Isomeric benzenediol-linked organophosphonates as a handy reusable emitting platform: Diversity in polyamine vapor detection.” J. Org. Chem., 89 (7), 4384-4394 (2024). DOI: 10.1021/acs.joc.3c02490
7. M. Chakraborty, P. Sivasakthi, P. K. Samanta, and M. Chakravarty, “Concentration-tuned diverse response to selective biogenic amines using a reusable fluorophore: monitoring protein-rich food spoilage.” J. Mater. Chem.  B, 12 (11), 2746-2760 (2024). DOI: 10.1039/d3tb02569a

8. P. C. Meenu, P. K. Samanta, S. P. Datta, S. A. Singh, S. Dinda, C. Chakraborty and S. Roy, “Electro-oxidation Reaction of Methanol over La2-xSrxNi1-y(Mn/Fe/Co)yO4+δ Ruddlesden-Popper oxides.” Inorg. Chem., 63 (1), 526-536 (2024). DOI: 10.1021/acs.inorgchem.3c03429

9. B. Prusti, S. Tripathi, P. K. Samanta, and M. Chakravarty, “Vinylene-Linked Conjugated Microporus Polymer Decorated with Electron-Rich Units: A Single-Component White Light Emitting Device.” Adv. Opt. Mater., 12 (5), 2301746 (2024). DOI: 10.1002/adom.202301746
   
   2023

10. P. Sivasakthi and P. K. Samanta*, “Exploring Thioxanthone Derivatives as Singlet Oxygen Photosensitizers for Photodynamic Therapy at Near-IR Region.” J. Phys. Chem. A, 127 (42), 8900-8910 (2023). DOI: 10.1021/acs.jpca.3c05780

11. N. P. S. Kothoori, P. Sivasakthi, and P. K. Samanta*, “Theoretical Insights into the Room Temperature Phosphorescence Properties in Star-Shaped Carbazole Based Molecules.” New J. Chem., 47 (32), 15193-15200 (2023) DOI: 10.1039/D3NJ01537H

12. S. Bhuin, P. Chakraborty, P. Sivasakthi, P. K. Samanta, P. Yogeeswari, and M. Chakravarty, “Asymmetrical Organic D-π-A Conjugate with ‘V’-Shaped Crystal Packing: Quest to transcend the limits of photophysical properties and applications.” J. Mater. Chem. C, 11 (33), 11270-11282 (2023). DOI: 10.1039/D3TC01793A 

13. S. Halder, A. K. Pradhan, P. Sivasakthi, P. K. Samanta, and C. Chakraborty, “Engineering S, N-doped Carbon Nanosheets Derived from Thiazolothiazole-based Conjugated Polymer for Efficient Electrocatalytic Oxygen Evolution and Zn-air Battery.” Mater. Today Chem., 32, 101649 (2023). DOI: 10.1016/j.mtchem.2023.101649

14. S. Bhuin, P. Chakraborty, P. Sivasakthi, P. K. Samanta, and M. Chakravarty, “Double site twisted D-π-D' conjugates with versatile photophysical facets for diverse optical applications and wash-free bioimaging of cancer cell.” ACS Appl. Opt. Mater., 1 (7), 1289-1300 (2023). DOI: 10.1021/acsaom.3c00144

15. J. M. Jacob, P. K. Samanta, and M. K. Ravva, “Computational Design of Efficient Near-Infrared TADF Emitters with Hot-Exciton Characteristic.” New J. Chem., 47 (22), 10552-10563  (2023) DOI: 10.1039/D3NJ01955A 

16. S. Halder, S. Pal, P. Sivasakthi, P. K. Samanta and C. Chakraborty, “A Thiazolothiazole Containing Conjugated Polymer with Electrochromism and Electrofluorochromism Based Dual Performance for Flip-Flop Molecular Logic Gate.” Macromolecules, 56 (6), 2319-2327 (2023). DOI: 10.1021/acs.macromol.2c01767 

17. B. Prusti, S. Tripathi, P. Sivasakthi, P. K. Samanta and M. Chakravarty, “Solution and Solid-State Emissive Organophosphonates with High-Contrast Reversible Mechanofluorochromism: Beyond the classical frameworks.” ACS Appl. Opt. Mater., 1 (4), 889-897 (2023). DOI: 10.1021/acsaom.3c00047

18. P. Sivasakthi, J. M. Jacob, M. K. Ravva, and P. K. Samanta*, “Theoretical Insights into the Optical and Excited State Properties of Donor-Phenyl bridge-Acceptor Containing Through Space Charge Transfer Molecules”. J. Phys. Chem. A, 127 (4), 886-893 (2023). DOI: 10.1021/acs.jpca.2c07055

19. P. K. Samanta* and R. Mishra, “Intramolecular charge transfer for optical applications”. J. Appl. Phys., 133 (2), 020901 (2023). DOI: 10.1063/5.0131426
    
    2022

20. R. Grandhe; V. K. Katta, P. K. Samanta, N. K. Katari, N. J. English, D. P. Dutta and B. R. Ravuri, “Suitability and Performance of NaNi1-x(VO)xPO4 (x=0.1, 0.3 and 0.5) Mixed Polyanion Glass and Glass-Ceramic Cathodes for Na-ion Battery”. Mater. Sci. Eng. B, 285, 115938 (2022). DOI: 10.1016/j.mseb.2022.115938 

21. P. C. Meenu, P. K. Samanta, T. Yoshida, N. J. English, S. P. Datta, S. A. Singh, S. Dinda, C. Chakraborty and S. Roy, "Electro-oxidation Reaction of Methanol over La2-xSrxNiO4+δ Ruddlesden-Popper oxides." ACS Appl. Energy Mater., 5, 503-515 (2022). DOI: 10.1021/acsaem.1c03027 

22. N. Busschaert, D. Maity, P. K. Samanta, N. J. English and A. D. Hamilton, "Improving structural stability and anticoagulant activity of a thrombin binding aptamer by aromatic modifications." ChemBioChem, 23, e202100670 (2022). DOI: 10.1002/cbic.202100670

23. S. Bhuin, P. K. Samanta, and M. Chakravarty, "Efficient and reversible acidofluorochromic features on a solid platform for reusable security writing: A structure-property relationship study on anthracenyl π-conjugates." Dyes Pigm., 197, 109944 (2022). DOI: 10.1016/j.dyepig.2021.109944

24. V. N. Badavath, A. Kumar, P. K. Samanta, S. Maji, A. Das, G. Blum, A. Jha, and A. Sen, Determination of potential inhibitors based on isatin derivatives against SARS-CoV-2 main protease (mpro): a molecular docking, molecular dynamics and structure-activity relationship studies. J. Biomol. Struct. Dyn., 22, 3110-3128 (2022). DOI: 10.1080/07391102.2020.1845800 
    
    2021

25. B. Prusti, P. K. Samanta, N. J. English and M. Chakravarty, "C3-symmetric simple organic salt as efficient mechano-/thermo-responsive molecule: Reusable, sensitive and colorimetric fluorescent thermometer.", Chem. Commun., 57, 12321-12324 (2021). DOI: 10.1039/D1CC05599B

26. B. C. Garain, P. K. Samanta* and S. K. Pati, "Intersystem Crossing in Boron-Based Donor-Spiro-Acceptor Organic Chromophore: A Detailed Theoretical Study", J. Phys. Chem. A, 125 (31), 6674-6680 (2021). DOI: 10.1021/acs.jpca.1c03729 

27. M. Veronica Sofianos, J. Lee, D S. Silvester, P. K. Samanta, M. Paskevicius, N. J. English and C. E. Buckley, Diverse morphologies of zinc oxide nanoparticles and their electrocatalytic performance in hydrogen production. J. Energy Chem., 56, 162-170 (2021). DOI: 10.1016/j.jechem.2020.07.051

28. S. Ghosh, T. Atchuta Ramarao, P. K. Samanta, A. Jha, P. Satpati and A. Sen, Triazole Based Isatin Derivatives as Potential Inhibitor of Key Cancer promoting Kinases- Insight from Electronic Structure, Docking and Molecular Dynamics Simulations, J. Mol. Graph. Model., 107, 107944 (2021). DOI: 10.1016/j.jmgm.2021.107944
    
    2020

29. S. V. K. Isukapalli, R. S. Lekshmi, P. K. Samanta and S. R. Vennapusa, Formation of excited triplet states in naphthalene diimide and perylene diimide derivatives: A detailed theoretical study. J. Chem. Phys., 153, 124301 (2020). DOI:10.1063/5.0012476

30. P. K. Samanta* and N. J. English, "Triplet Harvesting Using Two-Photon Absorption in Substituted Naphthalimides for Their Applications as Heavy-Metal-Free  Photosensitizers", J. Phys. Chem. C, 124 (15), 8178-8185 (2020). DOI: 10.1021/acs.jpcc.0c01290 

31. P. K. Samanta, C. J. Burnham and N. J. English, "Stability-Ranking of Crystalline Ice Polymorphs Using Density-Functional Theory", Crystals, 10 (1), 40 (2020). DOI: 10.3390/cryst10010040
    
    2019

32. S. Kuila, A. Ghorai, P. K. Samanta, R. B. K. Siram, S. K. Pati, K. S. Narayan and S. J. George, "Red-emitting Delayed Fluorescence and Room Temperature Phosphorescence from Core-substituted Naphthalene Diimides", Chem. Eur. J., 25 (70), 16007-16011 (2019). DOI: 10.1002/chem.201904651

33. P. K. Samanta, M. M. Alam, R. Misra and S. K. Pati, "Tuning of hyperpolarizability, one- and two-photon absorption of donor-acceptor and donor-acceptor-acceptor-type intramolecular charge Transfer-based sensors", Phys. Chem. Chem. Phys., 21 (31), 17343-17355 (2019). DOI: 10.1039/C9CP03772A 

34. P. K. Samanta and N. J. English, "Opto-Electronic Properties of Stable Blue Photosensitisers on a TiO2 Anatase-101 Surface for Efficient Dye-Sensitised Solar Cells",   Chem. Phys. Lett., 731, 136624 (2019). DOI: 10.1016/j.cplett.2019.136624

35. P. Acharyya, A. Sarkar, P. K. Samanta, P. Pal, S. K. Pati and K. Biswas, "Single Pot Synthesis of Indirect Band Gap 2D CsPb2Br5 Nanosheets from Direct Band Gap 3D CsPbBr3 Nanocrystals and the Origin of Their Luminescence Properties", Nanoscale, 11 (9), 4001-4007 (2019). DOI: 10.1039/C8NR09349K 
    
    2018

36. S. Kuila, K. V. Rao, S. Garain, P. K. Samanta, S. Das, S. K. Pati, M. Eswaramoorthy and S. J. George, "Aqueous Phase Phosphorescence: Ambient Triplet Harvesting of Purely Organic Phosphors via Supramolecular Scaffolding", Angew. Chem. Int. Ed., 57 (52), 17115-17119 (2018). DOI: 10.1002/anie.201810823

37. R. Haldar, S. Diring, P. K. Samanta, M. Muth, W. Clancy, A. Mazel, S. Schlabach, F. Kirschhoefer, G. Brenner- Weiss, S. K. Pati, F. Odobel and C. Wöll, "Enhancing Selectivity and Kinetics in Oxidative Photocyclization by Supramolecular Control", Angew. Chem. Int. Ed., 57 (41), 13662-13665 (2018). DOI: 10.1002/anie.201806996

38. K. Navamani, P. K. Samanta and S. K. Pati, "Theoretical Modeling of Charge Transport in Triphenylamine-Benzimidazole Based Organic Solids for Their Application as Host-Materials in Phosphorescent OLED", RSC Adv., 8 (52), 30021-30039 (2018). DOI: 10.1039/C8RA03281E

39. P. K. Samanta* and S. K. Pati, "Theoretical Insights into the Excited State Properties of Room Temperature Phosphorescence Emitting N-Substituted Naphthalimides", J. Mol. Model., 24, 246 (2018). DOI: 10.1007/s00894-018-3779-4
    
    2017

40. P. K. Samanta, D. Kim, V. Coropceanu and J.-L. Bredas, "Up-conversion Intersystem Crossing Rates in Organic Emitters for Thermally Activated Delayed Fluorescence: Impact of the Nature of Singlet vs Triplet Excited States" J. Am. Chem. Soc., 139 (11), 4042-4051 (2017). DOI: 10.1021/jacs.6b12124

41. P. K. Samanta and S. K. Pati, "Understanding The Unfolding Mechanism of Human Telomeric G-quadruplex Using Steered Molecular Dynamics Simulation", Indian J. Chem., 56A (09): 907-912 (2017). DOI: 10.56042/ijca.v56i9.18383
    
    2016

42. R. Haldar, K. Prasad, P. K. Samanta, S. K. Pati and T. K. Maji, "Luminescent Metal-Organic Complexes of Pyrene or Anthracene Chromophores: Energy Transfer Assisted Amplified Exciplex Emission and Al3+ Sensing", Cryst. Growth Des., 16 (1): 82-91 (2016). DOI: 10.1021/acs.cgd.5b01448 
    
    2015
    

43. N. Narayanaswamy, S. Das, P. K. Samanta, K. Banu, G. P. Sharma, N. Mondal, S. K. Dhar, S. K. Pati and T. Govindaraju, "Sequence-Specific Recognition of DNA Minor Groove by an NIR-Fluorescence Switch-On Probe and its potential applications", Nucleic Acids Res., 43 (18): 8651-8663 (2015). DOI: 10.1093/nar/gkv875

44. S. Das, P. K. Samanta and S. K. Pati "Watson-Crick Base Pairing, Electronic and Photophysical Properties of Triazole Modified Adenine Analogues: A Computational Study", New J. Chem., 39 (12), 9249-9256 (2015). DOI: 10.1039/C5NJ01566A

45. P. K. Samanta and S. K. Pati, "Theoretical Understanding of Two-photon-induced Fluorescence of Isomorphic Nucleoside Analogs", Phys. Chem. Chem. Phys., 17 (15),10053-10058 (2015). DOI: 10.1039/C5CP00134J
    
    2014

46. N. Narayanaswamy, M. Kumar, S. Das, R. Sharma, P. K. Samanta, S. K. Pati, S. K. Dhar, T. K. Kundu and T. Govindaraju, "A Thiazole Coumarin (TC) Turn-On Fluorescence Probe for AT-Base Pair Detection and Multipurpose Applications in Different Biological Systems", Sci. Rep., 4, 6476 (2014). DOI: 10.1038/srep06476

47. D. Maity, R. Anand, P. K. Samanta, D. Karthigeyan, T. K. Kundu, S. K. Pati and T. Govindaraju, "A Probe for ratiometric near-infrared fluorescence and colorimetric hydrogen sulfide detection and imaging in live cells", RSC Adv., 4 (22),11147-11151 (2014). DOI: 10.1039/C4RA00401A

48. P. K. Samanta and S. K. Pati, "Structural and Magnetic Properties of a Variety of Transition Metal Incorporated DNA Double Helices", Chem. Eur. J., 20 (6), 1760-1764 (2014). DOI: 10.1002/chem.201302628
    
    2013

49. P. K. Samanta and S. K. Pati, "Structural, Electronic and Photophysical Properties of Analogous RNA Nucleosides: A Theoretical Study", New J. Chem., 37 (11), 3640-3646 (2013). DOI: 10.1039/C3NJ00633F

50. M. B. Avinash, P. K. Samanta, K. V. Sandeepa, S. K. Pati and T. Govindaraju, "Molecular Architectonics of Stereochemically Constrained pi–Complementary Functional Modules", Eur. J. Org. Chem., 2013 (26), 5838–5847 (2013). DOI: 10.1002/ejoc.201300677
    
    2012

51. S. Neihsial, G. Periyasamy, P. K. Samanta and S. K. Pati, "Understanding the Binding Mechanism of Various Chiral SWCNTs and ssDNA: A Computational Study", J. Phys. Chem. B, 116 (51), 14754-14759 (2012). DOI: 10.1021/jp305894c

52. P. K. Samanta, A. K. Manna and S. K. Pati, "Structural, Electrical and Optical Properties of Metallo Base-Pairs in Duplex DNA: A Theoretical Insight", Chem. Asian J., 7 (11), 2718-2728 (2012). DOI: 10.1002/asia.201200630

53. P. K. Samanta, A. K. Manna and S. K. Pati, "Thieno Analogues of RNA Nucleosides: A Detailed Theoretical Study", J. Phys. Chem. B, 116 (26), 7618-7626 (2012). DOI: 10.1021/jp301752k

54. P. K. Samanta, G. Periyasamy, A. K. Manna and S. K. Pati, "Computational Studies on Structural and Optical Properties of Single-stranded DNA encapsulated Silver/Gold cluster", J. Mater. Chem., 22 (14), 6774 - 6781 (2012). DOI: 10.1039/C2JM16068D

    *As corresponding author.