51. Palak Mandal and Aditya N. Panda, Contrasting the excited state properties of dierent conformers of trans- and cis- 2, 2-Bipyridine oligomers in the gas phase, Phys. Chem. Chem. Phys, 2023, Accepted for publication.

50. Palak Mandal and Aditya N. Panda, Conformational Effect on the Excitonic States of 2-PhenylPyridine Oligomers: Ab Initio Studies and Analysis, J. Phys. Chem. A, Accepted for publication.

49. Ibanrishisha Mawa and Aditya N. Panda, Theoretical Investigation of The E/Z Photoisomerization Pathway in 1-(2-Pyrrolyl)-2-(2-Thienyl) Ethylene, J. Phys. Chem. A, Accepted for publication.

48. Nihal Khatiwoda and Aditya N. Panda, Comparison of excited states between thiophene-furan with thiophene-pyrrole oligomers: A computational study at the RI-ADC(2) level, https://doi.org/10.1016/j.cplett.2023.140618.

47. Abhishek Saharia, Bishwanath Mahato, Brijesh Kumar Mishra and Aditya N. Panda, Effect of Fluorine Substitution on Absorption and Emission Properties of Figure-eight-shaped [5]Helicene Dimer : A Computational Study at RI-MP2/RI-ADC(2) Level, DOI: 10.1002/cphc.202300006. 2023.

46. Bishwanath Mahato and Aditya N. Panda, Effect of Terminal Fluorination on Chiroptical Properties of Carbo[5-8]helicenes: A Systematic Computational Study at RI-ADC(2) level, J. Phys. Chem. A, Accepted 2023.
45. PAVAN KUMAR PEREPUa , BRIJESH KUMAR MISHRA,* and ADITYA N PANDA, Prediction of interaction energy for rare gas dimers using machine learning approaches, J. Chem. Sci., 2023. 135, 12.

44. Ibanrishisha Mawa, Aditya N. Panda, Excited state processes in nitrile-substituted 2-(oxazolinyl)-phenols in gas and implicit solvents: A computational study, Chem. Phys. Lett., 2022, 806, 139969.

43. Arti Saroj, Venkatnarayan Ramanathan, Brijesh Kumar Mishra, Aditya N. Panda, [c] and Narayanasami Sathyamurthy, Improved Estimates of Host-Guest Interaction Energies for Endohedral Fullerenes Containing Rare Gas Atoms, Small Molecules, and Cations, Chem. Phys. Chem., 2022, e202200413.

42. Bishwanath Mahato and Aditya N. Panda, Effects of Heterocyclic Ring Fusion and Chain Elongation on Chiroptical Properties of Polyaza[9]helicene: A Computational Study, J. Phys. Chem. A, 2022, 126, 1412.

41. Shaivi Kesari a , Brijesh Kumar Mishra b , Aditya N. Panda, Excited states in RED/near infrared region TADF molecules: TDDFT vs ADC(2), Chem. Phys. Lett., 2022, 791, 139383.

40. Mohd Shavez and Aditya N. Panda, Assessing Effects of Different π bridges on Properties of Random Benzodithiophene-thienothiophene Donor and Non-fullerene Acceptor Based Active Layer, J. Phys. Chem. A, 2021, 125, 45, 9852-9864.

39. Debasish Koner, Lizandra Barrios, Tomas Gonzalez-Lezana, and Aditya N. Panda, Atom–Diatom Reactive Scattering Collisions in Protonated Rare Gas Systems, Molecules 2021, 26(14), 4206.

38. Mohd Shavez and Aditya N. Panda, Effect of halogenation of the side chains in donor- acceptor based small molecules for photovoltaic applications: Energetics and charge- transfer properties from DFT/TDDFT studies, Chemistry Select, 2021, 6, 5254.

37. Ibanrishisha Mawa and Aditya N. Panda, Insights into the Excited-State Processes in 1-Hydroxy-2-acetonaphthone at ADC(2) and CASSCF Levels, J. Phys. Chem. A 2021, 125, 3015-3024.

36. Bishwanath Mahato and Aditya N. Panda, Assessing the Performance of DFT Func- tionals for Excited-State Properties of Pyridine-Thiophene Oligomers, J. Phys. Chem. A 2021, 125, 115-125.

35. Mohd Shavez, AN Panda, Effects of π-bridge units on the properties of donor-π-acceptor type benzodithiophene-thienothiophene based polymers for organic solar cells, Chemical Physics Letters 2020, 756, 137810.

34. Mohd Shavez, J Goswami, AN Panda, Effect of fluorination of the donor unit on the properties of benzodithiophene-triazole based donor-acceptor systems for polymer solar cells: A computational investigation, Computational and Theoretical Chemistry 1165, 112564

33. H Sahu, R Shukla, J Goswami, P Gaur and AN PandaAlternating phenylene and furan/pyrrole/thiophene units-based oligomers: A computational study of the structures and optoelectronic properties, Chem. Phys. Lett., 2018, 692, 152

32. I Chakrabartty, PK Baruah, AN Panda, A Khare, L Rangan, Hybrid Formulation of Cu Nanoparticles and Labdane Diterpene from Alpinia Nigra: a Vibrational Spectroscopic Study, J. Appl. Spec. 2018, 85, 983

31. Debasish Koner, Lizandra Barrios, Tomas Gonzalez-Lezana, and Aditya N. Panda, Scattering study of the Ne + NeH+(v0 = 0, j0 = 0) ---> NeH+ + Ne reaction on an ab initio based analytical potential energy surface, J. Chem. Phys., 144, 034303, 2016

30. A Singh, I Jahan, M Sharma, L Rangan, A Khare, AN Panda, Structural Characterization, In Silico Studies and In Vitro Antibacterial Evaluation of a Furanoflavonoid from Karanj, Planta Med. Lett. 2016, 3, e91

29. Debasish Koner, Lizandra Barrios, Tomas Gonzalez-Lezana, and Aditya N. Panda,State-to-State Dynamics of the Ne + HeH + (v = 0, j = 0) ---> NeH + (v, j) + He Reaction, J. Phys. Chem. A, 2016, 120, 4731

28. D Barpuzary, A Banik, AN Panda, M Qureshi, Mimicking the heteroleptic dyes for an efficient 1D-ZnO based dye-sensitized solar cell using the homoleptic ruthenium (II) dipyridophenazine complex as a photosensitizer, J. Phys. Chem. C., 2015,119, 3892

27. Harikrishna Sahu and Aditya N. Panda, Helical and Nonhelical Structures of Vinylene- and Azomethine-Linked Heterocyclic Oligomers: A Computational Study of Conformation-Dependent Optoelectronic Properties, J. Phys. Chem. C 2015, 119, 22855-22865

26.Debasish Koner, Lizandra Barrios, Tomas Gonzalez-Lezana, and Aditya N. Panda Quantum, statistical quantum and quasiclassical trajectory studies for the Ne + HeH + ---> NeH + + He reaction on the ground electronic state, J. Phys. Chem. A, 2015

25.Harikrishna Sahu, Shashwat Gupta, Priyank Gaur, and Aditya N. Panda, Structure and optoelectronic properties of helical pyridine-furan, pyridine-pyrrole and pyridine-thiophene oligomers Phys. Chem. Chem. Phys. 2015

24.Debasish Koner, Lizandra Barrios, Tomas Gonzalez-Lezana, and Aditya N. Panda, Wave packet and statistical quantum calculations for the He + NeH+ ---> HeH+ + Ne reaction on the ground electronic state J. Chem. Phys. 2014, 141, 114302.

23. Harikrishna Sahu and Aditya N. Panda, Computational investigation of charge injection and transport properties of a series of thiophene-pyrrole based oligo-azomethines, Phys. Chem. Chem. Phys., 2014, 16, 8563.

22.Debasish Koner and Aditya N. Panda, Quantum dynamical study of the Ne + HeH + ---> He + NeH+ reaction on a new analytical potential energy surface J. Phys. hem. A, 2013, 117, 13070.

21. A. N. Panda, F. Plasser, A. J. A. Aquino, I. Burghardt, and H. Lischka, Electronically Excited States in Poly(p-phenylene vinylene): Vertical Excitations and Torsional Modes from High-level Ab Initio Calculations, J. Phys. Chem. A, 2013, 117, 2181.

20. Harikrishna Sahu and Aditya N. Panda, Computational study on the effect of substituents on the structural and electronic properties of thiophene-pyrrole based ?-conjugated oligomers, Macromolecules, 2013, 46, 844

19. Debasish Koner, Anurag Vats, Manish Vashishta and Aditya N. Panda, Ab initio electronic structure investigation of protonated mixed rare gas dimers NeHHe+, ArHHe+and ArHNe+, Comp. Theo. Chem. 2012, 1000,19

18. Aditya N. Panda, D. Herraez-Aguilar, P. G. Jambrina, J. Aldegunde, S. C. Althorpe and F. J. Aoiz, State-to-state dynamical study of the Br+H2reaction: Comparison of quantum and classical trajectory results, Phys. Chem. Chem.�Phys.�, 2012, 14, 13067.

17. S. Bhattacharya, Aditya N. Panda and H.-D. Meyer, Cross sections and rate constants for OH+H2reaction on three different potential energy surfaces for ro-vibrationally excited reagents reaction, J. Chem. Phys. 2012, 135, 194302.

16. S. Bhattacharya, Amey Kirwai, Aditya N. Panda and H.-D. Meyer, Full dimensional quantum scattering study of the H2+CN reaction, J. Chem. Sci. 2012, 124, 65.

15. F. Sterpone, R. Martinazzo, Aditya N. Panda and I. Burghardt, Coherent Excitation Transfer Driven by Torsional Dynamics: a Model Hamiltonian for PPV Type Systems, Z. Phys. Chem. 2011, 225, 541.

14. S. Bhattacharya, Aditya N. Panda and H.-D. Meyer, Multiconfiguration time-dependent Hartree approach to study the OH+H2 reaction, J. Chem. Phys. 2010, 132, 214304.

13. S. Bhattacharya and Aditya N. Panda, Time-dependent quantum dynamics of He + H+He reaction, J. Phys. B: At. Mol. Opt. Phys. 2009, 42, 085201.

12. Aditya N. Panda, Quantum dynamics of Br + HD reaction, J. Phys. Chem. A 2008, 112,5327.

11. Aditya N. Panda, F. Otto, H.-D. Meyer and F. Gatti, Rovibrational energy transfer in ortho-H2 + para-H2 collisions, J. Chem. Phys., 2007, 127, 114310.

10. Aditya N.Panda and Stuart C. Althorpe, Quantum wave packet study of the H + HBr reaction, Chem. Phys. Lett., 2007, 439, 50.

9. Aditya N.Panda and Stuart C. Althorpe, Combination of plane wave packet and nearside-farside methods applied to the He + H2+ reaction, Chem. Phys. Lett., 2006, 419, 245

8. Ashwani Kumar Tiwari, Aditya Narayan Panda, and N. Sathyamurthy, Isotopic Branching in (He, HD+) Collisions, J. Phys. Chem. A, 2006, 110, 389.

7. Aditya Narayan Panda, Kousik Giri and N. Sathymurthy, Three dimensional quantum dynamics of (H-,H2) and its isotopic variants, , J. Phys. Chem. A, 2005, 109, 2057.

6. Aditya Narayan Panda and N. Sathyamurthy, Time-dependent quantum mechanical wave packet study of the He + H2+ -> HeH+ + H reaction, J. Chem. Phys. 2005, 122, 054304.

5. Aditya Narayan Panda and N. Sathyamurthy, Chemical Reaction Dynamics: A Time-Dependent Quantum Mechanical Approach, Proc. Indian Natn. Sci. Acad. 2004, 70 A, 635.

4. Aditya Narayan Panda and N. Sathyamurthy, Dynamics of (H-,H2) Collisions: A Time-Dependent Quantum Mechanical Investigation on a new Ab Initio Potential Energy Surface, J. Chem. Phys. 2004, 121, 9343

3. Aditya Narayan Panda and N. Sathyamurthy, Bound and Quasibound states of He2H+ and He2D+, J. Phys. Chem. A, 2003, 107, 7125.

2. Biswajit Maiti, C. Kalyanaraman, Aditya Narayan Panda and N. Sathyamurthy, Reaction probabilities and reaction cross sections for three-dimensional He+H2+(v) collisions: A time-dependent quantum mechanical study, J. Chem. Phys., 2002, 117, 9719.

1. K. K. Mahato, A. Das, A. N. Panda, Tapas Chakraborty and N. Sathyamurthy, Rotational Isomers of 1-Methoxynaphthalene: A Combined Study by Ultraviolet Laser Spectroscopy in a Supersonic Jet and ab initio theoretical calculation, J. Phys. Chem. A, 2002, 106, 12058.