List of Publications 

1. Entropy-stabilized half-Heusler materials (TiHf)1/2(Fe1-xCoNi1+x)1/3Sb with highly reduced lattice thermal conductivity, A. Kumar, S. S. Vishak, A. Das, K. Biswas, P. Ghosh and Surjeet Singh, Chem. Mater., 37, 1370 (2025). 10.1021/acs.chemmater.4c02094 

2. Unveiling the Correlation Between Defects and High Mobility in MoS2 Monolayers, S. Majumder, S. Lohkna, V. Walve, R. Chand, G. Anilkumar, S. Hwang, G. V. Pavan Kumar, A. Deshpande, P. Ghosh and A. Rahman, ACS Applied Materials & Interfaces, 17, 10942 (2025). 10.1021/acsami.4c18552 

3. Elucidating the role of hierarchical bonding, electronegativity and chemical pressure on thermoelectric properties of double Half Heuslers, A. Kumar and P. Ghosh, ACS Applied Energy Materials, 8, 1507 (2025). 10.1021/acsaem.4c02465 

4. Brightening of dark excitons in WS2 via tensile strain-induced excitonic valley convergence, T. Chowdhury, S. Chatterjee, D. Das, I. Timokhin, P. D. Nunez, Gokul M. A., S. Chatterjee, K. Majumdar, P. Ghosh, A. Mishchenko and A. Rahman, Phys. Rev. B, 110, L081405 (2024).

5. Thermoelectric properties of low thermal conductivity half Heuslers TiXPb (X = Ni, Pd, Pt): A first principles investigation, P. Khatri, N. Adhikari and P. Ghosh, Comp. Mat. Sc., 244, 113250 (2024).

6. Vibronically Coupled Near-Infrared Emission and Excitation from d−d Transitions of Cs2MX6 (M = Mo/W, X = Cl/Br), B. Mondal, A. Shinde, P. K. Rajput, H. Arfin, R. Tanwar, P. Ghosh, and A. Nag, ACS Energy Lett, 9, 819 (2024).

7. Enhanced thermoelectric figure-of-merit in `defective' half-Heusler Nb0.8CoSb, S. Kumar, V. K. Pandey, A. Kumar, P. Ghosh and S. Singh, Mat. Today Phys., 38, 101236 (2023).

8.  Band engineering and synergistic modulation doping for excellent thermoelectric performance in composites Ti_1−xNb_xCoSb - Nb_0.8+δCoSb, A. Kumar, D. Kedia, P. Ghosh and S. Singh, ACS App. Ener. Mat., 6, 10694 (2023).

9. Sulphur Vacancy Driven Phase Conversion of MoS2 Nanosheet for Efficient Photoreduction of CO2 Under Visible Light, K. Das, S. Lohkna, P. Ghosh and S. Roy, J. Mater. Chem. A, 11, 21721 (2023). 

10. C-vacancy Mediated Methane Activation and C-C Coupling on TiC(001) Surface : A First Principles Investigation, R. Pal and P. Ghosh, J. Phys. Chem. C, 127, 16422 (2023).

11. Preferential perovskite surface-termination induced high piezoresponse in lead-free in situ fabricated Cs3Bi2Br9-PVDF nanocomposites promotes biomechanical energy harvesting, A. Sahoo, T. Paul, A. Nath, S. Maiti, P. Kumar, P. Ghosh and R. Banerjee, Nanoscale, 15, 11603 (2023). 

12. Unusual Ligand Assistance in Molecular Electrocatalysis via Interfacial Proton Charge Assembly, S. Mukhopadhyay, A. R. Kottaichamy, P. V. Chame, P. Ghosh, C. P. Vinod, H. M. N. Kotresh, S. C. Kanade and M. Ottakam. Thotiyl, J. Phys. Chem. Lett., 14, 5377 (2023).

13. Effect of Quantum Delocalization on Temperature Dependent Double Proton Transfer in Molecular Crystals of Terepthalic Acid, U. Mondal, I. Girotto, A. Hassanali and P. Ghosh,  J. Phys. Chem. B, 127, 5263 (2023). Published as part of The Journal of Physical Chemistry virtual special issue “Early-Career and Emerging Researchers in Physical Chemistry Volume 2”. doi.org/10.1021/acs.jpcb.3c00474 

14. Low Cost Bimetallic AuCu3 tetramer on Ti2CO2 MXene as an Efficient Catalyst for CO2 oxidation: a Theoretical Prediction, A. T. Mohan and P. Ghosh, Phys. Chem. Chem. Phys., 24 19512 (2022). 

15. Enhancing thermoelectric properties in TiNiSi structure-type semimetal ZrNiSi by doping, K. Saurabh, A. Kumar, P. Ghosh and S. Singh, Phys. Rev. Mat., 6 065401 (2022).

16. Electronegativity difference as a descriptor for oxidation inhibiting effect of alloying element during early stages of titanium oxidation, K. Kohli, S.  Bhattacharya, K. Ueda, T. Narushima, R. Sahara and P. Ghosh, Langmuir, 38 1448 (2022). https://doi.org/10.1021/acs.langmuir.1c02633 

17. Stacking Engineered Room Temperature Ferroelectricity in Twisted Germanium Sulfide Nanowires, T. Chowdhury, C. Taneja, A. Vasdev, P. Ghosh, G. Sheet, G.V. Pavan Kumar and A. Rahman, Adv. Elec. Mat., 8 2101158 (2021). 

18. Identifying resonant dopants in BaCu2S2 for thermoelectric applications: a density functional theory based study, M. Hashim and P. Ghosh, Sol. State Commun., 342 114592 (2022). https://doi.org/10.1016/j.ssc.2021.114592 

19. CH4 Activation and C-C coupling on Ti2C(100) Surface in presence of intrinsic C-vacancies: Is excess good?, N. Kuriakose, U. Mondal and P. Ghosh, J. Mater. Chem. A, 9 23703 (2021). https://doi.org/10.1039/D1TA00626F

20. Mechanistic Insights of Hydrogen Evolution Reaction on Quaternary Earth-abundant Chalcogenide Cu2BaSnS4 from First Principles, R. Chakraborty and P. Ghosh, App. Surf. Sc., 570 151049 (2021). https://doi.org/10.1016/j.apsusc.2021.151049 

21. Low thermal conductivity and semimetallic behaviour in some TiNiSi structure-type compounds, K. Saurabh, A. Kumar, P. Ghosh and S. Singh, Phys. Rev. Mat., 5 085406 (2021).

22. Effect of Electron-Phonon Coupling on Transport Properties of Monolayers of ZrS2, BiI3 and PbI2: A thermoelectric Perspective , G. Sharma, V. K. Pandey, S. Datta and P. Ghosh, Phys. Chem. Chem. Phys., 23 11663 (2021).

23. Neural networks for analysis of optical Properties in 2D Layered Hybrid Halide Perovskites, R. Chakraborty, T. Sheikh, P. Ghosh, A. Nag, J. Phys. Chem. C, 125 5251 (2021).

24. Coverage dependent CO2 activation on Ti2C(111) Surface: Effect of Intrinsic Subsurface C vacancies , N. Kuriakose, A. Mohan T, and P. Ghosh, Surf. Sc., 706, 121798 (2021).

25.  First Principles investigations of structure, electronic and transport properties of BiI3/ZrS2 van der Waals heterostructure: a thermoelectric perspective, G. Sharma, S. Datta and P. Ghosh, J. Elec. Mat., 50 1644 (2021).

26. Role of geometry, charge and fluxionality of clusters in CO2 activation on supported sub-nanometer metal clusters: the case of Cu tetramers on pristine and O-terminated MXene, U. Mondal and P. Ghosh, Catalysis Today, 370, 93 (2021).

27. CO2 Capture, Activation and Dissociation on Ti2C Surface and Ti2C MXene: Role of Surface Structure, A. Mohan T, N. Kuriakose, K. Mondal, and P. Ghosh, Phys. Chem. Chem. Phys., 22, 14599 (2020). 

28. First Principles Investigations of Structure, Stability and Electronic Properties of Polar Ca2Fe2O5 (010) Surfaces, A. Shukla, N. K. Gaur, P. Ghosh, App. Surf. Sc. , 527, 146703  (2020).

29. Tuning electronic and magnetic properties of the graphone/Ni(111) interface by oxygen intercalation: A first-principles prediction, N. Joshi, C. Gaurav, N. Ballav, and P. Ghosh, Phys. Rev. B, 101, 195401 (2020).

30. Descriptors to predict dye-sensitized semiconductor based photocatalyst for hydrogen evolution reaction, S. Sappati, L. George, V. P. Swami, R. Nandini Devi, and P. Ghosh, ChemCatChem., 11, 6460 (2019).

31. A 3D Antiperovskite Intermetallic Carbide System as a Robust High-Capacity Lithium-Ion Battery Anode, K. Roy, V. Chavan, Sk. M. Hossain, S. Haldar, R. Vaidhyanathan, P. Ghosh, and S. B. Ogale, ChemSusChem, 13, 196 (2019).

32. Theoretical Investigations of a Platinum-water Interface Using Quantum Mechanics Molecular Mechanics Based Molecular Dynamics Simulations, R. P. Hardikar, U. Mondal, F. Thakkar, S. Roy and P. Ghosh, Phys. Chem. Chem. Phys., 21, 24345 (2019). 2019 HOT PCCP article. 

33. Does semihydrogenated graphene on lattice matched transition metal substrates has a uniform hydrogen adsorption pattern? , N. Joshi and P. Ghosh, J. Ind. Chem. Soc., 96, 993 (2019) (Special Issue on Theoretical and Computational Chemistry).

34. Efficient ab initio plus analytic calculation of the effect of GaN layer tensile strain in AlGaN/GaN heterostructures, M. Date, S. Mukherjee, J. Ghosh, D. Saha, S. Ganguly, A. Laha and P. Ghosh, J. J. App. Phys., 58, 094001 (2019).

35.   Exfoliation of Ti2C and Ti3C2 Mxenes from bulk trigonal phases of titanium carbide: A theoretical prediction, K. Mondal, and P. Ghosh, Solid State Commun., 299, 113657 (2019).

36. First-principles investigation of growth of small Pd-Ga bimetallic clusters on MgO(100) surface, N. Kumar, D. Chattaraj, I. Kaul, C. Majumdar, and P. Ghosh, J. App. Phys, 125, 185304 (2019).

37. Stable Red Emission from Nanosheets of Molecularly Doped Hexagonal Boron Nitride, V. Kumar, N. Joshi, B. Dhara, P. Jha, S. Rana, P. Ghosh and N. Ballav, J. Phys. Chem. C, 122, 21076 (2018).

38. Microscopic Understanding of Electrocatalytic Reduction of CO2 on Pd-Polyanniline Composite: An ab initio Study, A. Sahu, K. Mondal, and P. Ghosh, J. Mol. Modeling, 24, 248 (2018).

39. Microscopic Insights of Hydrogen Permeation Through a Model PdCu Membrane from First Principles Investigations, N Kumar, D. Chattaraj, P. Ghosh, and C. Majumder, J. Phys. Chem. C, 122, 12920 (2018). 

40. Sensitizing with short conjugated molecules: Multimodal anchoring on ZnO nanoparticles for enhanced electron transfer characteristics, stability and H2 evolution, L. George, S. Sappati, P. Ghosh and R. Nandini Devi, Catalysis Today, 309, 89 (2018).

41. Identification of Ni2C electronic states in graphene-Ni(111) growth through resonant and dichroic angle-resolved photoemission at the C K-edge, G. Drera, C. Cepek, L. L. Patera, F. Bondino, E. Magnano, S. Nappini, C. Africh, A. Lodi-Rizzini, N. Joshi, P. Ghosh, A. Barla, S. K. Mahatha, S. Pagliara, A. Giampietri, C. Pintossi and L. Sangaletti, Phys. Rev. B, 96, 165442 (2017).

42. Origin of Substitution Mechanism for the Binding of Organic Ligands on the Surface of CsPbBr3 Perovskite Nanocubes , V. K. Ravi, P. K. Santra, N. Joshi, J. Chugh, S. K. Singh, H. Rensmo, P. Ghosh and A. Nag, J. Phys. Chem. Lett., 8, 4988 (2017). 

43. Nitrogen-Doped Graphene with Three-Dimensional Architecture Assisted by Carbon Nitride Tetrapods as an Efficient Metal-Free Electrocatalyst for Hydrogen Evolution, P. K. Gangadharan, S. M. Unni, N. Kumar, P. Ghosh and S. Kurungot, ChemElectroChem., 4, 2643 (2017). 

44. Adsorption, dissociation and diffusion of hydrogen on the ZrCo surface and subsurface: A comprehensive study using first principles approach , D. Chattaraja, N. Kumar, P. Ghosh , C. Majumder, S. Dash, App. Surf. Sc., 422, 394 (2017). 

45. First Principles Investigations of Small Bimetallic PdGa Clusters as Catalysts for Hydrogen Dissociation , I. Kaul and P. Ghosh, Chem. Phys., 487, 87 (2017). 

46. Selectivity and Reactivity of Pd Rich PdGa Surfaces Towards Selective Hydrogenation of Acetylene: Interplay of Surface Roughness and Ensemble Effect, N. Kumar and P. Ghosh, J. Phys. Chem. C, 120, 28654 (2016). 

47. Nuclear Quantum Effects in an HIV/Cancer Inhibitor: The Case of Ellipticine, S. Sappati, A. Hassanali, R. Gebauer, and P. Ghosh, J. Chem. Phys., 145, 205102 (2016). ( Selected as 2016 Editors’ Choice article.)

48. THz conductivity within colloidal CsPbBr3 perovskite nanocrystals: remarkably high carrier mobilities and large diffusion lengths, G. R. Yettapu, D. Talukdar, S. Sarkar, A. Swarnkar, A. Nag, P. Ghosh, and P. Mandal, Nano Letters, 16, 4838 (2016). 

49. Coordination polymers of Fe(III) and Al(III) ions with TCA ligand: distinctive fluoresence, CO2 uptake, redox-activity and oxygen evolution reaction, B. Dhara, S. Sappati, S. Singh, S. Kurungot, P. Ghosh, and N. Ballav, Dalton Transactions, 45, 6901 (2016).

50. Cation diffusion and hybridization effects at the Mn-GaSe(0001) reacted interface: Ab initio calculations and soft x-ray electron spectroscopy studies,S. Dash, N. Joshi, G. Drera, P. Ghosh , E. Magnano, F. Bondino, P. Galinetto, M. C. Mozzati, G. Salvinelli, V. Aguekian, and L. Sangaletti, Phys. Rev. B., 93, 115304 (2016).

51. Structure and Stability of Clean and Adsorbate Covered Intermetallic PdGa Surfaces: A First Principles Study, N. Kumar and P. Ghosh , Surface Science, 644 , 69 (2015). 

52. Surface Site Modulations by Conjugated Organic Molecules to Enhance Visible Light Activity of ZnO Nanostructures in Photocatalytic Water Splitting , L. K. George, S. Sappati, P. Ghosh and R. Nandini Devi, J. Phys. Chem. C, 119 , 3060 (2015). 

53. Cadmium Vacancy Minority Defects as Luminescence Centers in Size and Strain Dependent Photoluminescence Shifts in CdS Nanotubes, A. Varghese, P. Ghosh and S. Datta, J. Phys. Chem. C, 118, 21604 (2014). 

54. Palladium Nanoparticles on Graphite Oxide: A Recyclable Catalyst for the Synthesis of Biaryl Cores, S. Santra, P. K. Hota, R. Bhattacharyya, P. Bera, P. Ghosh and S. K. Mandal, ACS Catalysis, 3, 2776 (2013). 

55. Fluxionality of Au clusters at ceria surfaces during CO oxidation: relationships among reactivity, size, cohesion, and surface defects from DFT simulations, P. Ghosh, M. F. Camellone and S. Fabris, J. Phys. Chem. Let., 4, 2256 (2013). 

56. Substrate induced changes in the magnetic and electronic properties of hexagonal boron nitride, N. Joshi and P. Ghosh, Phys. Rev. B, 87, 235440 (2013). 

57. Spin enhancement and band gap opening of ferrimagnetic graphene on fcc-Co(111) surface upon hydrogenation , N. Joshi, I. Kaul, N. Ballav and P. Ghosh , AIP Conference Proceedings, 1512, 694 (2013). 

58. Hydrogen-induced reversal of spin alignment in graphene supported on Ni(111) surface, N. Joshi, N. Ballav and P. Ghosh, Phys. Rev. B, 86, 121411(R) (2012). 

59. Hydrogenation of Ferrimagnetic Graphene on a Co Surface: Significant Enhancement of Spin Moments by C-H Functionality, I. Kaul, N. Joshi, N. Ballav and P. Ghosh, J. Phys. Chem. Lett. , 3, 2852 (2012). 

60. Anchored palladium nanoparticles onto single walled carbon nanotubes: Efficient recyclable catalyst to N-containing heterocycles, S. Santra, P. Ranjan, P. Bera, P. Ghosh and S. K. Mandal, RSC Advances, 2, 7523 (2012). 

61. Functional K-doping of eumelanin thin films: DFT theory and soft X-ray spectroscopy experiments in the frame of the macrocyclic protomolecule model, P. Borghetti, P. Ghosh , C. Castellarin-Cudia, A. Goldoni, L. Floreano, A. Cossaro, A. Verdini, R. Gebauer, G. Drera, L. Sangaletti, J. Chem. Phys., 136, 204703 (2012). 

62. The Effects of Potassium on the Supramolecular Structure and Electronic Properties of Eumelanin Thin Films, P. Borghetti, A. Goldoni, C. Castellarin-Cudia, L. Casalis, F. Herberg, L. Floreano, A. Cossaro, A. Verdini, R. Gebauer, P. Ghosh, L. Sangaletti, Langmuir, 26 , 19007 (2010).

63. Computational Approaches to Charge Transfer Excitations in a ZnTPP-C70 complex, P. Ghosh and R. Gebauer, J. Chem. Phys., 132 , 104102 (2010) (Fig. 1 of the manuscript had been chosen as the journal cover featured in Volume 132 Issue 10 on 14 March 2010. Identified as one of the Top 20 most downloaded Articles in March 2010 ).

64. Polymerization effects and localized electronic states in condensed-phase eumelanin, L. Sangaletti, P. Borghetti, P. Ghosh , S. Pagliara, P. Vilmercati, C. Castellarin-Cudia, L. Floreano, A. Cossaro, A. Verdini, R. Gebauer and A. Goldoni, Phys. Rev. B, 80 , 174203 (2009).

65. Effective coordination number: a simple indicator of activation energies for NO dissociation on Rh(100) surfaces , P. Ghosh , R. Pushpa, S. de Gironcoli, S. Narasimhan, Phys. Rev. B., 80 , 233406 (2009). 

66. Mesoscopic Donor-Acceptor Multilayer by Ultrahigh-Vacuum Codeposition of Zn-Tetraphenyl-Porphyrin and C70, P. Vilmercati, C. Castellarin-Cudia, R. Gebauer, P. Ghosh , S. Lizzit, L. Petaccia, C. Cepek, R. Larciprete, A. Verdini, L. Floreano, A. Morgante and A. Goldoni, J. Am. Chem. Soc., 131 , 644 (2009). 

67. Effective coordination as a predictor of adsorption energies: A model study of NO on Rh(100) and Rh/MgO(100) surfaces, R. Pushpa, P. Ghosh , S. Narasimhan and S. de Gironcoli, Phys. Rev. B, 79 , 165406 (2009). 

68. Interplay between Bonding and Magnetism in the Adsorption of NO on Rh Clusters , P. Ghosh , R. Pushpa, S. de Gironcoli, S. Narasimhan, J. Chem. Phys., 128 , 194708 (2008).

69. Size Dependence of structural, electronic, elastic and optical properties of selenium nanowires: A first-principles study, M. U. Kahaly, P. Ghosh, S. Narasimhan and U. V. Waghmare, J. Chem. Phy., 128, 044718 (2008). 

70. The Origin of Stability of Helical Structure of Tellurium, P. Ghosh , J. Bhattacharjee and U. V. Waghmare, J. Phys. Chem. C, 112 , 983 (2008).

71. Lifting of Ir(100) reconstruction by CO adsorption: an ab initio study, P. Ghosh, S. Narasimhan, S. Jenkins and D. A. King, J. Chem. Phys., 126, 244701 (2007).

72. Atomic and Electronic Structures, Elastic Properties and Optical Conductivity of Bulk Te and Te Nanowires: A First Principles Study, P. Ghosh, M. U. Kahaly and U. V. Waghmare, Phy. Rev. B, 75, 245437 (2007). 

73. The Nature of Vibrations of a 2-D Disordered Lattice Model with Nano-scale Order, P. Ghosh and U. V. Waghmare, arXiv:cond-mat/0503364.