Welcome to Our Group
Materials Modelling and Simulation: Theory and Applications

Publications as Independent Career at IIT Tirupati:

2024:

55. "Possible candidate for the realization of the floating phase in the S=52 frustrated spin-chain model: K3Fe(MoO4)2(Mo2O7)", K. Boya, K. Nam, K. Kargeti, S. Ershadrad, R. Kumar, S. K. Panda, B. Sanyal, A. K. Manna, P. L. Paulose, Kee Hoon Kim, and B. Koteswararao, Phys. Rev. B In Press (2024). PDF IF = 3.7

54: "Nature and Energetics of Low-lying Excited Singlets/Triplets and Intersystem Crossing Rates in Selone Analogues of Perylenediimide: A Theoretical Perspective", Annette M. Tedy and Arun K Manna, J. Chem. Phys. 160, 114306 (2024). PDF IF = 3.49

2023:

53. "Does the Intersystem Crossing Rate of β-Iodinated Phosphorus-Corrole Depend on Iodine Numbers and/ or Positions?", Annette M. Tedy and Arun K Manna, J. Phys. Chem. A 127, 10118-10127 (2023). PDF IF = 2.94

52. "Molecular-Scale Design of Azulene Based Triplet Photosensitizers: Insights From Time-Dependent Optimally Tuned Range-Separated Hybrid", Prantic Debnath, Raka Ahmed and Arun K Manna, J. Phys. Chem. B 127, 10016-10024 (2023). PDF IF = 3.47

51. "A Water-stable Cationic SIFSIX MOF for Luminescent Probing of Cr2O72- via Single-Crystal to Single-Crystal Transformation", Rupam Sahoo, Supriya Mondal, Santanu Chand, Arun K. Manna and Madhab C. Das, Small 2304581 (2023). PDF IF = 15.15

50. "Understanding Remarkably High Triplet Quantum Yield in Thione Analogues of Perylenediimide: A Detailed Theoretical Study", Raka Ahmed and Arun K. Manna, J. Chem. Phys. 158, 214304 (2023). PDF IF = 3.49 

49. "Assessing Intersystem Crossing Rates in Donor and/Acceptor Functionalized Corroles: A Computational Study", Annette M. Tedy, Raka Ahmed and Arun K. Manna, J. Phys. Chem. A 127, 3347-3355 (2023). PDF IF = 2.94

48. "Electronic Structures and Charge Mobilities of Several Regioisomeric B2N2-Substituted Perylenediimides", Raka Ahmed and Arun K. Manna, J. Phys. Chem. A 127, 2742-2750 (2023). PDF IF = 2.94 

47. "Understanding pH Tailored Photophysical Properties of a π-Conjugated Aryl Hydrazone-Derived Dye for Sensing Application", Raka Ahmed and Arun K. Manna, J. Chem. Sci. 135, 9 (2023). Invited Article. PDF IF = 1.57

2022:

46. “Electronic Coupling and Electrocatalysis in Redox Active Fused Iron Corrole”, A. Mizrahi, S. Bhowmik, A. K. Manna, W. Sinha, A. Kumar, M. Saphier, A. Mahammed, M. Patra, N. Fridman, I. Zilbermann, L. Kronik, and Z. Gross, Inorg. Chem. 61, 20725-20733 (2022). PDF IF = 5.44

45. “Tailoring Intersystem Crossing of Perylenediimide Through Chalcogen-Substitution at Bay-Position: A Theoretical Perspective”, Raka Ahmed and Arun K. Manna, J. Chem. Phys. 157, 214301 (2022). PDF IF = 3.49

44. “Potential of a pH-Stable Microporous MOF for C2H2/C2H4 and C2H2/CO2 Gas Separations under Ambient Conditions”, Shyam Chand Pal, Raka Ahmed, Arun K. Manna, and Madhab C. Das, Inorg. Chem. 61, 18293-18302 (2022). PDF IF = 5.44

43. “Energy-Level Alignment of Zn-Phthalocyanine Physisorbed Graphitic-Carbon Nitride: Effects of Corrugation”, Raka Ahmed and Arun K. Manna, J. Phys. Chem. C 126, 18208-18215(2022). PDF IF = 4.13

42. “Origins of Molecular-Twist Triggered Intersystem Crossing in Functional Perylenediimides: Singlet-Triplet Gap vs Spin-Orbit Coupling”, Raka Ahmed and Arun K. Manna, J. Phys. Chem. A 126, 6594-6603 (2022). PDF IF = 2.94

41. “Understanding High Fluorescence Quantum Yield and Simultaneous Large Stokes Shift in Phenyl Bridged Donor--Acceptor Dyads with varied Bridge Length in Polar Solvent”, Raka Ahmed and Arun K. Manna, J. Phys. Chem. A 126, 4221-4229 (2022). PDF IF = 2.78

40. “Origins of Large Stokes Shifts in a Pyrene-Styrene based Push-Pull Organic Molecular Dyad in Polar Solvents and Large Electron Mobility in the Crystalline-State: A Theoretical Perspective”, Raka Ahmed and Arun K. Manna, J. Phys. Chem. C 126, 423-433 (2022). PDF IF = 4.13

2021:

39. "Magnetic properties of the S=5/2 anisotropic triangular chain compound Bi3FeMo2O12", K. Boya, K. Nam, A. K. Manna, J. Kang, C. Lyi, A. Jain, S. M. Yusuf, P. Khuntia, B. Sana, V. Kumar, A. V. Mahajan, Deepak R. Patil, Kee Hoon Kim, S. K. Panda, B. Koteswararao, Phys. Rev. B 104, 184402-184408 (2021). PDF IF = 4.04

38. "Theoretical Insights on Tunable Optoelectronics and Charge Mobilities in Cyano-Perylenediimides: Interplays between -CN Numbers and Positions", Raka Ahmed and Arun K. Manna, Phys. Chem. Chem. Phys. 23, 14687-14698 (2021). PDF IF = 3.68

2020:

37. "Molecular-Scale Engineering of the Charge-Transfer Excited States in Non-Covalently Bound Zn-Porphyrin and Carbon Fullerene Based Donor-Acceptor Complex", Raka Ahmed and Arun K. Manna, Phys. Chem. Chem. Phys. 22, 14822-14831 (2020). PDF IF = 3.68

2019:

36. "Structural, Electronic, and Spectral Properties of Metal Dimethylglyoximato [M(DMG)2; M = Ni2+ Cu2+] Complexes: A Comparative Theoretical Study", Syed Yunus Ali, Kambham Devendra Reddy and Arun K. Manna, J. Phys. Chem. A 123, 9166-9174 (2019). PDF IF = 2.836

Publications from Postdocs:

2018:

35. "Quantitative prediction of optical absorption in molecular solids from an optimally-tuned screened range-separated hybrid functional", Arun K. Manna, Sivan Refaely-Abramson, Anthony Martin Reilly, Alexandre Tkatchenko, Jeffrey B. Neaton, and Leeor Kronik, J. Chem. Theory Comput. 14(6), 2919-2929 (2018). PDF IF = 5.313

2017:

34. "Covalently Assembled Monolayers of Homo‐ and Heteroleptic FeII‐Terpyridyl Complexes on SiOx and ITO‐Coated Glass Substrates: An Experimental and Theoretical Study", Prakash C. Mondal, Vikram Singh, Arun K. Manna and Michael Zharnikov, ChemPhysChem 18, 3407-3415 (2017). PDF IF = 3.077

33. "Metal-ions linked surface-confined molecular dyads of Zn-porphyrin–metallo-terpyridine: an experimental and theoretical study", Bhawna Gera, Arun K. Manna and Prakash C. Mondal, RSC Adv. 7, 1290-1298 (2017). PDF IF = 3.289

2016:

32. "Photoinduced Homolytic Bond Cleavage of the Central Si–C Bond in Porphyrin Macrocycles Is a Charge Polarization Driven Process", Buddhadev Maiti, Arun K Manna, Christopher McCleese, Tennyson L Doane, Sudha Chakrapani, Clemens Burda, Barry D Dunietz, J. Phys. Chem. A 120 (39), 7634-7640 (2016). PDF IF = 2.883  

31. "Synthesis of heteroleptic terpyridyl complexes of Fe (II) and Ru (II): optical and electrochemical studies", Prakash Chandra Mondal and Arun K. Manna, New J. Chem. 40, 5775-5781 (2016). PDF IF = 3.086

2015:

30. “Unraveling the mechanism of photoinduced charge-transfer in carotenoid-porphyrin-C60 moleculartriad”, Arun K. Manna, Balamurugan Desinghu, Margaret S. Cheung and Barry D. Dunietz, J. Phys.Chem. Lett. 6 (7), 1231-1237 (2015). PDF IF = 6.687

29. “Calculating high energy charge transfer states using optimally tuned range-separated hybrid functionals”, Arun K. Manna, Myeong H. Lee, Kayla Mcmahon, and Barry D. Dunietz, J. Chem. Theory Comput. 11(3), 1110-1117 (2015). PDF IF = 5.310

2014:

28.“Communication: Molecular structure, spectroscopy and photo induced kinetics in tri-nuclear cyanidebridged complex in solution: A first principle perspective”, Zilong Zheng, Arun K. Manna, Heidi Phillips,Morgan Hammer, Chenchen Song, Eitan Geva, and Barry D. Dunietz, J. Am. Chem. Soc. 136, 16954-16957 (2014). PDF IF = 11.444

27. “Communication: Charge-transfer rates in Zinc-Porphyrin-Porphyrin derived dyads: A Fermi goldenrule parameter free study”, Arun K Manna and Barry D. Dunietz, J. Chem. Phys. 141, 121102-121106 (2014). PDF IF = 3.122

Publications from Ph.D.:

26. “Julolidine conjugates and methods for their preparation and use”, T. Govindaraju, Debabrata Maity,Swapan K. Pati, Tapas K. Kundu, Arun K. Manna and D. Karthigeyan, US Patent 8642764 (2014). PDF

25. “Functional Corannulene: Diverse Structures, Enhanced Charge Transport and Tunable Opto-Electronic Properties”, Somananda Sanyal, Arun K Manna and Swapan K Pati, ChemPhysChem. 15, 885-893 (2014). PDF IF = 3.360

24. “BN-Decorated Graphene Nanoflakes for Tunable Opto-electronic and Charge Transport Properties”,Somananda Sanyal, Arun K Manna and Swapan K Pati, J. Mater. Chem. C 2, 2918-2928 (2014). PDF IF = 4.696

2013:

23. “Effect of Edge States on the Electronic, Magnetic and Transport Properties of BN-Fused PolyaceneZigzag Nanoribbons”, Arun K Manna and Swapan K Pati, J. Mater. Chem. C 1, 3439 (2013). PDF IF = 4.696

22. “Theoretical understanding of single-stranded DNA assisted dispersion of graphene”, Arun K Manna and Swapan K Pati, J. Mater. Chem. B 1, 91 (2013). PDF IF = 4.726

21. “Computational Studies on Non-covalent Interactions of Carbon and Boron Fullerenes with Graphene, Arun K Manna and Swapan K Pati, Chem. Phys. Chem. 14, 1844 (2013). PDF IF = 3.360
20. “Effect of Imide Functionalization on the Electronic, Optical and Charge Transport Properties of Coronene: A Theoretical Study”, Somananda Sanyal, Arun K Manna and Swapan K Pati, J. Phys. Chem. C 117, 825 (2013). PDF IF = 4.772
19. “Discrete dinuclear complex to extended 2D compound in Cu-azido system by controlling coligand stoichiometry: Synthesis and magneto-structural correlations”, A. Chakraborty, L. S. Rao, A. K. Manna, S. K. Pati, J. Ribas and T. K. Maji, Dalton Transactions 42, 10707 (2013). PDF IF = 4.097
18. “Stabilization of diketo tautomer of curcumin by premicellar anionic surfactants: UV–Visible, fluorescence, tensiometric and TD-DFT evidences”, Anisha Dutta, Bornali Boruah, Arun K. Manna, Biren Gohain, Palash M. Saikia and Robin K. Dutta, Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 104, 150 (2013). PDF IF = 2.129
17. “Stability and Electronic Structure of Carbon Capsules with Superior Gas Storage Properties: A Theoretical Study”, Arun K Manna and Swapan K Pati, Chemical Physics 426, 23 (2013). PDF IF = 2.028

2012:
16. “Resonance energy transfer between polar charge-transfer dyes: a focus on the limits of the dipolar approximation”, Cristina Sissa; Francesca Terenziani; Anna Painelli; Arun K Manna; Swapan K Pati, Chem. Phys. 404, 9 (2012). PDF IF = 2.028
15. “Computational Studies on Structural and Optical Properties of Single-stranded DNA encapsulated Silver/Gold cluster”, Pralok Kumar Samanta, Ganga Periyasamy, Arun K Manna and Swapan K Pati, J. Mater. Chem. 22, 6774 - 6781 (2012). PDF IF=6.626
14. “Designing Tunable Electronic and Magnetic Properties of Graphene: A Theoretical Perspective”, Arun K Manna and Swapan K Pati, Int. J. Mod. Phys. B 26, 1242003 (2012). PDF IF = 0.94
13. “Thieno Analogues of RNA Nucleosides: A Detailed Theoretical Study”, Pralok K Samanta, Arun K Manna and Swapan K Pati, J. Phys. Chem. B 116, 7618 (2012). PDF IF = 3.377
12. “Structural, Electrical and Optical Properties of Metallo Base-Pairs in Duplex DNA: A Theoretical Insight”, Pralok K Samanta, Arun K Manna and Swapan K Pati, Chem. An Asian J. 7, 2718 (2012). PDF IF = 3.935

2011:
11. “Interaction of metal oxide nanoparticles with graphene”, Barun Das, Biswajit Choudhury, A. Gomathi, Arun K. Manna, S. K. Pati and C. N. R. Rao, Chem. Phys. Chem. 12, 937 (2011). PDF IF = 3.360
10. “Doping of Graphene: A Computational Study (Book Chapter)", Arun K. Manna and Swapan K. Pati, World Scientific Publishing Co. Pte. Ltd. Singapore: ISBN: 13-978-981-4329-35-4, 59 (2011). PDF IF = 
9. "Beyond the Förster formulation for resonance energy transfer: the role of dark states", C. Sissa, A. K. Manna, F. Terenziani, A. Painelli and S. K. Pati, Phys. Chem. Chem. Phys. 13, 12734 (2011). PDF IF = 4.198
8. “Tunable Electronic and Magnetic Properties in BxNyCz Nanohybrids: Effect of Domain Segregation”, Arun K. Manna and Swapan K. Pati, J. Phys. Chem. C 115, 10842 (2011). PDF IF = 4.835
7. “Visible-near infrared and fluorescent copper sensors based on julolidine conjugates: selective detection and fluorescence imaging in living cells”, Debabrata Maity, Arun K. Manna, D. Karthigeyan, Tapas K. Kundu, Swapan K. Pati and T. Govindaraju, Chem. A Euro. J. 17, 11152 (2011). PDF IF = 5.696

2010:
6. "Graphene analogues of MoS2 and WS2", H. S. S. Ramakrishna Matte, A. Gomathi, Arun K. Manna, Dattatray J. Late, Ranjan Datta, Swapan K. Pati and C. N. R. Rao, Angew. Chem. 49, 4059 (2010). PDF IF = 11.336
5. "Doping Single-Walled Carbon Nanotubes Through Molecular Charge-Transfer", Arun K. Manna and Swapan K. Pati, Nanoscale 2, 1190 (2010). PDF IF = 6.739
4. “A study of graphene decorated with metal nanoparticles”, K. S. Subrahmanyam, Arun K. Manna, Swapan K. Pati, and C. N. R. Rao, Chem. Phys. Lett. 497, 70 (2010). PDF IF = 1.991

2009:
3. “Intrinsic Half-Metallicity in Modified Graphene Nanoribbon”, Sudipta Datta, Arun K Manna and Swapan K Pati, Phys. Rev. Lett. 102, 096601 (2009). PDF IF = 7.728
2. “Tuning the Electronic Structure of Graphene by Molecular Charge Transfer”, Arun K Manna and Swapan K Pati, Chem. Asian. J. 4, 855 (2009). PDF IF = 3.935

2008:
1. “The role of H bonding and dipole-dipole interactions on the electrical polarizations and charge mobilities in linear arrays of urea, thiourea and their derivatives”, Shrinwantu Pal, Arun K Manna and Swapan K Pati, J. Chem. Phys. 129, 204301 (2008). PDF IF = 3.122