•   M.T. Islam, C.V. Ruiz, C. Loyola, J. Peralta, S.R. Broderick. “A High-Throughput Framework for Predicting Surface Density of States from Bulk Electronic Structure.” Physica B 720, 417999 (2026)

•   C. Valencia-Balvin, S.P. Walton, J. Peralta, S.R. Broderick, J.M. Osorio-Guillen. “Electronic and Optical Properties of Nb₂O₅ Polymorphs: A First-Principles Study Applying Quasi-Particle Theory.” Optical and Quantum Electronics 57, 371 (2025)  

•   Q. Liu, S.R. Broderick. “Informatics-Based Design of Virtual Libraries of Polymer Nano-Composites.” International Journal of Molecular Sciences 26, 7344 (2025)

•   M.T. Islam, S. Verma, S.A. Giles, D. Sengupta, S.R. Broderick. “Enhanced Modeling of Electronic Structure – Mechanical Property Relationships in High-Entropy Alloys through Data Driven Analysis.” Materials Today Communications 47, 113112 (2025)

•   M.T. Islam, C.V. Ruiz, C. Loyola, J. Peralta, S.R. Broderick. “Enhanced Assessment of Transition Metal Copper Sulfides via Classification of Density of States Spectra.” Solids 6, 23 (2025)

•   M.T. Islam, S.A. Giles, D. Sengupta, K. Rajan, S.R. Broderick. “Atomic Interaction-Based Prediction of Phase Formations in High-Entropy Alloys.” ACS Omega 10, 24560-24575 (2025)

•   M.T. Islam, S.R. Broderick. “A Data-Driven Framework for Accelerated Modeling of Stacking Fault Energy from Density of States Spectra.” Crystals 15, 390 (2025)

•   Q. Liu, M.F. Forrester, D. Dileep, A. Subbiah, V. Garg, D. Finley, E.W. Cochran, G.A. Kraus, S.R. Broderick. “Data-Driven Modeling and Design of Sustainable High Tg Polymers.” International Journal of Molecular Sciences 26, 2743 (2025)

•   S.R. Broderick, S.A. Giles, D. Sengupta, K. Rajan.  “Graph-Based Data Analysis for Building Chemistry-Phase Design Rules for High Entropy Alloys.” Crystals 15, 23 (2025)

•   M.T. Islam, K. Pearce, B. Mazumder, S. Broderick. “Data-Driven Transition Temperature Enhancement of NbN Layered Structures: A Framework for Quantum Materials Design.” Journal of Physical Chemistry C 128, 21038-21049 (2024)

•   M.T. Islam, Q. Liu, S. Broderick. “Machine Learning Accelerated Design of High-Temperature Ternary and Quaternary Nitride Semiconductors.” Applied Sciences 14, 9196 (2024)

•   A. Rumman, M. Sahriar, M.T. Islam, K. Shorowordi, J. Carbonara, S. Broderick, S. Ahmed. “Data-Driven Design for Enhanced Efficiency of Sn-Based Perovskite Solar Cells Using Machine Learning,” APL Machine Learning 1, 046117 (2023)

•   T. Maina, E. Grego, S. Broderick, R.E. Sacco, B. Narasimhan, J.L. McGill. “Immunization with a Mucosal, Post-Fusion F/G Protein-Based Polyanhydride Nanovaccine Protects Neonatal Calves against BRSV.” Immunology, 14, 1186184 (2023)

•   P. Garg, S. Broderick, B. Mazumder. “Machine Learning-Based Accelerated Design of Fluorphlogopite Glass Ceramic Chemistries with Targeted Hardness.” Journal of the American Ceramics Society 106, 4654-4663 (2023)

•   A.S. Mullis, S.R. Broderick, K.S. Phadke, N. Peroutka-Bigus, B.H. Bellaire, K. Rajan, B. Narasimhan. “Data Analytics-Guided Rational Design of Antimicrobial Nanomedicines against Opportunistic, Resistant Pathogens.” Nanomedicine: Nanotechnology, Biology, and Medicine 48, 102647 (2023)

•   S.A. Giles, D. Sengupta, S.R. Broderick, K. Rajan. “Machine-Learning-Based Intelligent Framework for Discovering Refractory High-Entropy Alloys with Improved High-Temperature Yield Strength.” npj Computational Materials 8, 235 (2022)  

•   Y. Hu, J.L. Gottfried, R. Pesce-Rodriguez, C-C. Wu, S.D. Walck, Z. Liu, S. Balakrishnan, S. Broderick, Z. Guo, Q. Zhang, L. An, R. Adlakha, M. Nouh, C. Zhou, P.W. Chung, S. Ren. “Releasing Chemical Energy in Spatially Programmed Ferroelectrics.” Nature Communications 13, 6959 (2022)

•   Y. Phanse, S. Puttamreddy, D. Loy, J.V. Ramirez, K.A. Ross, I. Alvarez-Castro, M. Mogler, S. Broderick, K. Rajan, B. Narasimhan, L.C. Bartholomay. “RNA Nanovaccine Protects against White Spot Syndrome Virus in Shrimp.” Vaccines, 10, 1428 (2022)

•   S. Broderick, R. Dongol, K. Rajan. “Exploring the Shape of Data for Discovering Patterns in Crystal Chemistry.” MRS Communications, 11, 811-817 (2021) 

•   Y. Hu, S. Broderick, Z. Guo, A. N’Diaye, J.S. Bola, H. Malissa, C. Li, Q. Zhang, Y. Huang, Q. Jia, C. Boehme, V. Vardeny, C. Zhou, S. Ren.  “Proton Switching Molecular Magnetoelectricity.” Nature Communications, 12, 4602 (2021)

•   S. Broderick, R. Dongol, T. Zhang, K. Rajan. “Classification of Apatite Structures via Topological Data Analysis: a Framework for a ‘Materials Barcode’ Representation of Structure Maps.” Scientific Reports, 11, 11599 (2021) 

• Y. Phanse, B.R. Carillo-Conde, A.E. Ramer-Tait, R. Roychoudhury, S. Broderick, N. Pohl, K. Rajan, B. Narasimhan, M.J. Waannemuehler, B. Bellaire. “Functionalization Promotes Pathogen-Mimicking Characteristics of Polyanhydride Nanoparticle Adjuvants.” Journal of Biomedical Research Part A (Accepted)
• *C. Loyola, J. Peralta, S.R. Broderick, K. Rajan. “Impact of Extreme Electrical Fields on Charge Density Distributions in Al3Sc Alloy.” Journal of Vacuum Science and Technology A. 34, 061404 (2016)
• *M. Ashton, R.G. Hennig, S.R. Broderick, K. Rajan, S. Sinnott. “Computational Discovery of Stable M2AX Phases.” Physical Review B. 94, 054116 (2016)
• *O. Wodo, S. Broderick, K. Rajan. ”Microstructural Informatics for Accelerating the Discovery of Processing-Microstructure-Property Relationships.” MRS Bulletin. 41, 603-609 (2016)
• *S.R. Broderick, G.R. Santhanam, K. Rajan. “Harnessing the Big Data Paradigm for ICME: Shifting from Materials Selection to Materials Enabled Design.” JOM. 68, 2109-2115 (2016)
• *A.A. Oni, S.R. Broderick, K. Rajan, J.M. LeBeau. “Atom Site Preference and γ/ γ’ Mismatch Strain in Ni-Al-Co-Ti Superalloys.” Intermetallics. 73, 72-78 (2016)
• *K. Ross, J. Adams, H. Loyd, S. Ahmed, A. Sambol, S. Broderick, K. Rajan, M. Kohut, T. Bronich, M. Wannemuehler, S. Carpenter, S. Mallapragada, B. Narasimhan. “Combination Nanovaccine Demonstrates Synergistic Enhancement in Efficacy Against Influenza.” ACS Biomaterials Science & Engineering. 2, 368-374 (2016)
• *S. Srinivasan, S.R. Broderick, R. Zhang, A. Mishra, S.B. Sinnott, S.K. Saxena, J.M. LeBeau, K. Rajan. “Mapping Chemical Selection Pathways for Designing Multicomponent Alloys: An Informatics Framework for Materials Design.” Scientific Reports. 5, 17960 (2015)
• S. Srinivasan, K. Kaluskar, S. Broderick, K. Rajan. “Extracting Features Buried within High Density Atom Probe Point Cloud Data through Simplicial Homology.” Ultramicroscopy. 159, 374-380 (2015)
• S. Srinivasan, K. Kaluskar, S. Dumpala, S. Broderick, K. Rajan. “Automated Voxelation of 3D Atom Probe Data through Kernel Density Estimation.” Ultramicroscopy. 159, 381-386 (2015)
• (Invited Review) S. Broderick, K. Rajan. “Informatics Derived Materials Databases for Multifunctional Properties.” Science and Technology of Advanced Materials. 16, 013501 (2015)
• A. Oni, X. Sang, S.V. Raju, S. Dumpala, S. Broderick, A. Kumar, S.B. Sinnott, S.K. Saxena, K. Rajan, J.M. LeBeau. “Large Area Strain Analysis Using Scanning Transmission Electron Microscopy Across Multiple Images.” Applied Physics Letters. 106, 011601 (2015)
• S. Dumpala, S.R. Broderick, U. Khalilov, E.C. Neyts, A.C.T. van Duin, J Provine, R.T. Howe, K. Rajan. “Integrated Atomistic Chemical Imaging and ReaxFF Molecular Dynamic Simulations on Silicon Oxidation.” Applied Physics Letters. 106, 011602 (2015)
• K.A. Ross, H. Loyd, W. Wu, L. Huntimer, S. Ahmed, A. Sambol, S. Broderick, Z. Flickinger, K. Rajan, T. Bronich, S. Mallapragada, M.J. Wannemuehler, S. Carpenter, B. Narasimhan. “Hemagglutinin-based Polyanhydride Nanovaccines against H5N1 Influenza Elicit Protective Virus Neutralizing Titers and Cell-Mediated Immunity.” International Journal of Nanomedicine. 10, 229-243. (2015)
• C.S. Kong, S.R. Broderick, T.E. Jones, C. Loyola, M.E. Eberhart, K. Rajan. “Mining for Elastic Constants of Intermetallics from the Charge Density Landscape.” Physica B. 458, 1-7 (2015)
• S. Broderick, U. Ray, S. Srinivasan, K. Rajan, G. Balasubramanian. “An Informatics Based Analysis of the Impact of Isotope Substitution on Phonon Modes in Graphene.” Applied Physics Letters. 104, 243110 (2014)
• S. Dumpala, S.R. Broderick, P.A.J. Bagot, K. Rajan. “An Integrated High Temperature Environmental Cell for Atom Probe Tomography Studies of Gas-Surface Reactions: Instrumentation and Results.” Ultramicroscopy. 141, 16-21 (2014)
• A. Andriotis, G. Mpourmpakis, S. Broderick, K. Rajan, S. Datta, M. Sunkara, M. Menon. “Informatics Guided Discovery of Surface Structure-Chemistry Relationships in Catalytic Nanoparticles.” Journal of Chemical Physics. 140, 094705 (2014)
• Y. Phanse, B. Carrillo-Conde, A. Ramer-Tait, S. Broderick, C.S. Kong, K. Rajan, R. Flick, R. Mandell, M. Wannemuehler, B. Narasimhan. “A Systems Approach to Designing Next Generation Vaccines: Combing α-galactose Modified Antigens with Nanoparticle Platforms.” Scientific Reports. 4, 3775 (2014)
• P. Dey, J. Bible, S. Datta, S. Broderick, J. Jasinski, M. Sunkara, M. Menon, K. Rajan. “Informatics-Aided Bandgap Engineering for Solar Materials.” Computational Materials Science. 83, 185-195 (2014)
•  S.R. Broderick, A. Bryden, S.K. Suram, K. Rajan. “Data Mining for Isotope Discrimination in Atom Probe Tomography.” Ultramicroscopy. 132, 121-128 (2013)
• J. Peralta, S. Broderick, K. Rajan. “Mapping Energetics of Atom Probe Evaporation Events through First Principles Calculations.” Ultramicroscopy. 132, 143-151 (2013)
• A. Bryden, S. Broderick, S.K. Suram, K. Kaluskar, R. LeSar, K. Rajan. “Interactive Visualization of APT Data at Full Fidelity.” Ultramicroscopy. 132, 129-135 (2013)
• S. Samudrala, O. Wodo, S.K. Suram, S. Broderick, K. Rajan, B. Ganapathysubramanian. “A Graph-Theoretic Approach for Characterization of Precipitates from Atom Probe Tomography Data.” Computational Materials Science. 77, 335-342 (2013)
• S. Ganguly, C.S. Kong, S.R. Broderick, K. Rajan. “Informatics Based Uncertainty Quantification in the Design of Inorganic Scintillators.” Materials and Manufacturing Processes, 28, 726-732 (2013)
• S.R. Broderick, C. Suh, J. Provine, C.S. Roper, R. Maboudian, R.T. Howe, K. Rajan. “Application of Principal Component Analysis to a Full Profile Correlative Analysis of FTIR Spectra.” Surface and Interface Analysis. 44, 365-371 (2012)
• B. Ulery, L. Petersen, Y. Phanse, C.S. Kong, S. Broderick, D. Kumar, A. Ramer-Tait, B. Carillo-Conde, K. Rajan, M. Wannemuehler, B. Bellaire, D. Metzger, B. Narasimhan. “Rational Design of Pathogen-Mimicking Amphiphilic Materials as Nanoadjuvants.” Scientific Reports. 1, 198, (2011)
• L.K. Petersen, A.E. Ramer-Tait, S.R. Broderick, C.S. Kong, B.D. Ulery, K. Rajan, M.J. Wannemuehler, B. Narasimhan. “Activation of Innate Immune Responses in a Pathogen-Mimicking Manner by Amphiphilic Polyanhydride Nanoparticle Adjuvants.” Biomaterials. 32, 6815-6822 (2011)
• S.R. Broderick, H. Aourag, K. Rajan. “Classification of Oxide Compounds through Data Mining Density of States Spectra.” Journal of the American Ceramic Society. 94, 2974-2980 (2011)
• S.R. Broderick, K. Rajan. “Eigenvalue Decomposition of Spectral Features in Density of States Curves.” Europhysics Letters. 95, 57005 (2011)
• (In top 10 most downloaded publications in PRS - 2011) P.V. Balachandran, S.R. Broderick, K. Rajan. “Identifying the “Inorganic Gene” for High Temperature Piezoelectric Perovskites through Statistical Learning.” Proceedings of the Royal Society A. 467, 2271-2290 (2011)
• S.R. Broderick, H. Aourag, K. Rajan. “Data Mining Ti-Al Semi-Empirical Parameters for Developing Reduced Order Models.” Physica B. 406, 2055-2060 (2011)
• X. Li, L. Petersen, S. Broderick, B. Narasimhan, K. Rajan. “Identifying Drug Release Mechanisms from Combinatorial Biomaterial Libraries via Hybrid Data Mining Methods.” ACS Combinatorial Science. 13, 50-58 (2011)
• S.R. Broderick, J.R. Nowers, B. Narasimhan, K. Rajan. “Tracking Chemical Processing Pathways in Combinatorial Polymer Libraries via Data Mining.”Journal of Combinatorial Chemistry. 12, 270-277 (2010)
• H. Zenasni, H. Aourag, S.R. Broderick, K. Rajan. “Electronic Structure Prediction via Data-Mining the Empirical Pseudopotential Method.” Physica Status Solidi B. 247, 115-121 (2010)
• S.R. Broderick, H. Aourag, K. Rajan. “Data Mining Density of States Spectra for Crystal Structure Classification: An Inverse Problem Approach.” Statistical Analysis and Data Mining. 6, 353-360 (2009)
• H. Aourag, F. Saidi, S. Broderick, K. Rajan. “Designing Superlattice Ultra Hard Coatings: Data-Mining Approach.” Journal of Computational and Theoretical Nanoscience. 6, 828-833 (2009)
• K.R.O. Hazlett, S.D. Caldon, D.G. McArthur, K.A. Cirillo, G.S. Kirimanjeswara, M.L. Maggulli, M. Malik, A. Shah, S. Broderick, I. Golovliov, D.W. Metzger, K. Rajan, T.J. Sellati, D.J. Loegering. “Adaptation of Francisella tularensis to the Mammalian Environment Is Governed by Cues Which Can Be Mimicked In Vitro.” Infection and Immunity. 76, 4479-4488 (2008)
• S. Broderick, C. Suh, J. Nowers, B. Vogel, S. Mallapragada, B. Narasimhan, K. Rajan. “Informatics for Combinatorial Materials Design.” JOM- The Journal of the Minerals, Metals & Materials Society. 60, 56-59 (2008)
• J.R. Nowers, S.R. Broderick, K. Rajan, B. Narasimhan. “Combinatorial Methods and Informatics Provide Insight into Physical Properties and Structure Relationships During IPN Formation.” Macromolecular Rapid Communications. 28, 972-976 (2007)

• *S. Broderick, K. Rajan. “Discovering Electronic Signatures for Phase Stability of Intermetallics via Machine Learning” in Information-driven Approaches to Materials Discovery and Design. Eds. T. Lookman, F. Alexander and K. Rajan: Springer Series in Materials Science, Ch. 12 (2016)
• S.R. Broderick, K. Rajan. “Informatics for Mapping Engineering Data” in Proceedings of the 1st World Congress on Integrated Computational Materials Engineering (ICME). Eds. J. Allison, P. Collins, and G. Spanos, 159-164 (2011)

• *S. Broderick, K. Rajan. “Extracting Chemistry-Property Relationships by Mining Atom Probe Evaporation Events.” Microscopy and Microanalysis, 22 S3, 700-701 (2016)
• *C. Loyola, J. Peralta, S.R. Broderick, K. Rajan. “Impact of Extreme Electrical Fields on Charge Density Distributions in Alloys.” Microscopy and Microanalysis, 22 S3, 660-661 (2016)
• *T. Carrasco, J. Peralta, S.R. Broderick. “Materials Degradation of Metallic Surfaces by First Principles Calculations: A Case Study for Al, Au, Ag, and Pd.” Microscopy and Microanalysis, 22 S3, 698-699 (2016)
• S.R. Broderick, S. Dumpala, S.E. Young, K. Kaluskar, S. Srinivasan, K. Rajan. “Development of Quantitative Standards for Atom Probe Reconstruction Parameters for Analysis of Interfacial Chemistry.” Microscopy and Microanalysis, 21 S3, 45-46 (2015)
• S. Dumpala, D. Haley, S.R. Broderick, P.A.J. Bagot, M.P. Moody, K. Rajan. “In-Situ Deuterium Charging for Direct Detection of Hydrogen in Vanadium by Atom Probe Tomography.” Microscopy and Microanalysis, 21 S3, 695-696 (2015)
• S. Dumpala, A.A. Oni, S. Padalkar, S.R. Broderick, J.M. LeBeau, K. Rajan. “Correlative Imaging of Stacking Faults using Atom Probe Tomography (APT) and Scanning Transmission Electron Microscopy.” Microscopy and Microanalysis, 20 S3, 996-997 (2014)
• S.R. Broderick, S. Dumpala, S. Padalkar, K. Rajan. “Data Intensive Imaging for 3D Atom Probe.” Microscopy and Microanalysis, 20 S3, 812-813 (2014)
• S. Broderick, J. Peralta, S. Samudrala, K. Kaluskar, B. Ganapathysubramanian, K. Rajan. “Application of Computational Homology and Graph-Theoretic Approaches for Quantitative Chemical Imaging in Atom Probe Tomography.” Microscopy and Microanalysis, 19 S2, 930-931 (2013)
• C. Loyola, J. Peralta, S. Broderick, K. Rajan. “Electric Field Induced Changes in Surface Bonding: Integrating First Principles and Atom Probe Tomography.” Microscopy and Microanalysis, 19 S2, 1004-1005 (2013)
• S. Dumpala, S.R. Broderick, P.A. Bagot, K. Rajan. “In-Situ Environmental Atom Probe Tomography for Studying Gas-Solid Reactions in Extreme Environments: Instrumentation and Results.” Microscopy and Microanalysis, 19 S2, 396-397 (2013)
• S.R. Broderick, K. Kaluskar, M.K. Miller, S.P. Ringer, T.F. Kelly, K. Rajan. “Analysis of Ion Evaporation Events through Data Mining: An Experimental Foundation for Interpreting Chemical Imaging in the Atomscope.” Microscopy and Microanalysis. 17 (Suppl. 2), 744-745 (2011)
• C.A. Bower, K.H. Gilchrist, S. Broderick, J.R. Piascik, B.R. Stoner, C.B. Parker, S. Natarajan, S.D. Wolter, J.T. Glass. “High Voltage Compatible Micromachined Vacuum Electronic Devices with Carbon Nanotube Cold Cathode.” Vacuum Electronics Conference, 2006 held jointly with 2006 IEEE International Vacuum Electron Sources, IEEE International. 471-472 (2006)