Faculty Publications

Peer Reviewed Journal Articles

• Swamy, A. and Choudhury, P. "Unfolding the Effect of Thermal Gradient on Solid-Melt Interface During Rapid Solidification of Al-Cu Alloys via Atomistic Simulations" Materials Chemistry and Physics (2026) (Accepted)
• Saha, A.D.; Cubillas, J.; Ashie, L. E.; Choudhury, P.; Lee, Y. and Chowdhury, S. “Understanding and Promoting the Reaction Kinetics of Photothermally Driven Diels–Alder Reaction with Minimized Side Reactions” Polym. Degrad. Stab. 242, 111734 (2025).
• Islam, T.; Helsel, N. and Choudhury, P. “Facile Synthesis of Iron Phthalocyanine Functionalized B-doped Graphene Composite using a Green Solvent for Superior ORR Performance” Mol. Catal. 587, 115500 (2025).
• Helsel, N. and Choudhury, P. “Non-Platinum Group Metal Oxygen Reduction Catalysts for a Hydrogen Fuel Cell Cathode: A Mini-Review” Catalysts (Feature Review Papers in Electrocatalysis) 15, (6), 588 (2025).
• Swamy, A. and Choudhury, P. “Effect of thermal gradient on interfacial energy and its anisotropy of pure Al” Mater. Today Commun.  29 (45), 112283 (2025).
• Helsel, N.; Chowdhury, S. and Choudhury, P. “Nonprecious Single Atom Catalyst for Methane Pyrolysis” Molecules  29(19), 4541 (2024). https://doi.org/10.3390/molecules29194541
• De Silva, KGG.C.; Helsel, N.; Jeyashangararaj, H.S.; Choudhury, P. and Chowdhury, S. "Plasmon assisted synthesis of TiN-supported single-atom nickel catalysts" Discover Nano 19, 50 (2024). https://doi.org/10.1186/s11671-024-03992-z
• Helsel, N. and Choudhury, P. "Cooperative Agreement of Binuclear 2D Metal Organic Framework (MOF) Sites for Superior Bifunctional Oxygen Electrocatalysis" J. Phys. Chem. C 128, 4, 1663–1668 (2024). DOI: 10.1021/acs.jpcc.3c07547.
• Swamy, A.; Dolce, D.  and Choudhury, P. "Atomistic Insight into Dendrite Growth Orientation Transition in Al-Cu Alloy" Mater. Today Commun. 37, 107404 (2023). 
• Helsel, N. and Choudhury, P. “Investigation of bifunctionality of FePc-functionalized graphene for enhanced ORR/OER activity” Mol. Catal.  545, 113213 (2023).
• Helsel, N. and Choudhury, P. "Enhancing the Stability of a Pt-free ORR Catalyst via Reaction Intermediates." Adv. Mater. Interfaces 10, 2202132 (2023).
• Mantos, P.; Ferrone, C.; Ohta, T.; Choudhury, P. and Chowdhury, S. ^"Interaction Mechanism of Transition Metal Phthalocyanines on Transition Metal Nitride Supports." Appl. Surf. Sci. 614, 156204 (2023).
• Dolce, D.; Swamy, A.; Hoyt, J. and Choudhury, P. "Computing the Solid-Liquid Interfacial Free Energy and Anisotropy of the Al-Mg System Using a MEAM Potential with Atomistic Simulations." Comput. Mater. Sci. 217, 111901 (2023).

• Hale, W. and Choudhury, P. "Thermodynamic Stability and Intrinsic Activity of La_1-xSr_xMnO₃ (LSM) as an Efficient Bifunctional OER/ORR Electrocatalysts: A Theoretical Study." Catalysts 12 (3), 260 (2022). 
• Helsel, N. and Choudhury, P. "Regulating Electronic Descriptors for the Enhanced ORR Activity of FePc-Functionalized Graphene via Substrate Doping and/or Ligand Exchange: A Theoretical Study." J. Phys. Chem. C 126, 4458–4471 (2022). (selected for the JPCC cover page)
• Filonowich, D.; Luna, M.; Quinn, T. and Choudhury, P. "Electronic Descriptor of Single Metal-Oxo Species on Phthalocyanine and Porphyrin Functionalized Graphene Towards Methane Activation Process." J. Phys. Chem. C 124, 4502-4510 (2020). 
• Wang, H.; Zhou, M.; Choudhury, P. and Luo, H. "Perovskite oxides as bifunctional oxygen electrocatalysts for oxygen evolution/reduction reactions-a mini review." Appl Mater Today 16, 56 (2019).
• Xu, W.; Apodaca, N.; Wang, H.; Yan, L.; Chen, G.; Zhou, M.; Ding, D.; Choudhury, P. and Luo, H. "A-site Excessive (La_0.8Sr_0.2)_1+xMnO₃ Perovskite Oxides for Bifunctional Oxygen Catalyst in Alkaline Media." ACS Catalysis 9, 5074 (2019).
• Sonde, S.; Chakrabarti, B.; Liu, Y.; Sasikumar, K.; Lin, J.; Stan, L.; Divan, R.; Ocola, L. E.; Rosenmann, D.; Choudhury, P.; Ni, K.; Sankaranarayanan, S.K.R.S.; Datta, S. and Guha, S. "Silicon compatible Sn-based resistive switching memory." Nanoscale 10, 9441 (2018).
• Rajapaksha, R.D.; Benet, M.; Champion, C.; Frolova, L.V.; Rogelj, S.; Choudhury, P. and Ranasinghe, M.I. "Spectroscopic Study of Photoactive Antibacterial Agent: 2, 3 - Distyrylindole" J. Phys. Chem. A 122, 937 (2018).
• Park, J. H.; Ravavarapu, L.; Kwak, I.; Fullerton-Shirey, S. K.; Choudhury, P. and Kummel, A. C. "Growth Mode Transition from Monolayer by Monolayer to Bilayer by Bilayer in Molecularly Flat Titanyl Phthalocyanine Film." J. Phys. Chem. C 121, 6721 (2017).
• *Bagusetty, A.; *Choudhury, P.; Derksen, B.; Gatto, E.; Al-saidi, W. A. and Johnson, J. K. " Facile Anhydrous Proton Transport on Hydroxyl Functionalized Graphane." Phys. Rev. Lett. 118, 186101 (2017).(*Authors contributed equally).
• Choudhury, P.; Ravavarapu, L.; Dekle, R. and Choudhury, S. "Modulating Electronic and Optical Properties of Monolayer MoS2 Using Non-Bonded Phthalocyanine Molecules." J. Phys. Chem. C 121, 2959 (2017).
• Quinn, T. and Choudhury, P. "Direct Oxidation of Methane to Methanol on Single-site Copper-Oxo Species of Copper Porphyrin Functionalized Graphene: A DFT Study." Mol. Catal. 431, 9 (2017).
• Mussel, S. and Choudhury, P. "Density Functional Theory Study of FePc Porous Layer Deposited on Graphene Substrate: a Pt-free Electrocatalyst for Hydrogen Fuel Cells." J. Phys. Chem. C 120, 5384 (2016).
• Park, J. H.; Movva, H. C.P.; Chagarov, E.; Sardashti, K.; Chou, H.; Kwak, I.; Hu, K.; Fullerton-Shirey, S. K.; Choudhury, P.; Banerjee, S. K. and Kummel, A. C. "In-Situ Observation of Subnanometer Dielectric Growth with Ultrahigh Nucleation Density and Insulating Property on 2D surface." Nano Lett. 15, 6626 (2015).
• Park, J. H.; Kwak, I.; Choudhury, P.; Sardashti, K.; Prakash, H. C.; Banerjee, S.; Fullerton, S.and Kummel, A. C. "Self Assembled Ordered Phthalocyanine Monolayers on 2D Semiconductors for Subnanometer Dielectrics ALD Nucleation." TECHCON 2014 (publication ID No.P070743).
• Park, J. H.; Choudhury, P. and Kummel, A. C. "NO Adsorption on Copper Phthalocyanine Functionalized Graphite. " J. Phys. Chem. C 118, 10076 (2014).

Prior to New Mexico Tech

• Mandeltort, L.; Choudhury, P.; Johnson, J. K. and Yates, J. T. Jr. “Methyl Radical Reactivity on the Basal Plane of Graphite.” J. Phys. Chem. C 116, 18347 (2012).
• Mandeltort, L.; Choudhury, P.; Johnson, J. K. and Yates, J. T. Jr. “Reaction of the Basal Plane of Graphite with the Methyl Radical.” J. Phys. Chem. Lett. 3, 1683 (2012).
• Büttner, M.; Choudhury, P.; Johnson, J. K. and Yates, J. T. Jr., “Vacancy Clusters as Entry Ports for Cesium Intercalation in Graphite.” Carbon 49, 3937 (2011).
• Choudhury, P. and Johnson, J. K. “Methyl Chloride Reactions on Lithiated Carbon Nanotubes: Lithium as Both Reactant and Catalyst.” J. Phys. Chem. C 115, 11694 (2011).
• Mandeltort, L.; Büttner, M.; Yates, J. T. Jr.; Choudhury, P.; Xiao, L. and Johnson, J. K., “Carbon-Chlorine Bond Scission in Li-Doped Single-Walled Carbon Nanotubes—Reaction of CH3Cl and Lithium.” J. Phys. Chem. C 114, 17148 (2010).
• Choudhury, P.; Bhethanabotla, V. R. and Stefanakos, E. “First Principles Study to Identify the Reversible Reaction Step of a Multinary Hydrogen Storage "Li-Mg-B-N-H" System.” Int. J. Hydrogen Energy 35, 9002 (2010).
• Choudhury, P.; Bhethanabotla, V. R. and Stefanakos, E. “Manganese Borohydride as a Hydrogen Storage Candidate: First-principles Crystal Structure and Thermodynamics.” J. Phys. Chem. C 113, 13416 (2009).
• Choudhury, P.; Srinivasan, S.; Bhethanabotla, V. R.; Goswami, Y.; McGrath, K. and Stefanakos, E. “Nanocatalyzed Li-Mn-B-H System as a New Hydrogen Storage Candidate.” Int. J. Hydrogen Energy 34, 6325 (2009).
• Choudhury, P.; Bhethanabotla, V. R. and Stefanakos, E. “Identification of a New Stable Phase for High Capacity Hydrogen Storage Material Zn(BH₄)₂ From Density Functional Theory and Lattice Dynamics.” Phys. Rev. B 77, 134302 (2008).
• Choudhury, P.; Bhethanabotla, V. R. and Stefanakos, E. “Ni Induced Destabilization Dynamics of Crystalline Zinc Borohydride.” Appl. Phys. Lett. 92, 134101 (2008).
• Chowdhury, S.; Choudhury, P. and Kumar, S. “Monte-Carlo Simulation of Different Dispersed Liquid-Liquid Systems.” Indian Chem. Engr. 47, 18 (2005).
• Prasad, S.; Choudhury, P. and Chowdhury, S. “Fluidised Bed Systems, Design of Air Distribution Plate.” Chem. Eng. World 38, 71 (2003).