Publications

Journal articles 

Year 2023

1. C-F. Chang, S. Rangarajan, Machine learning and informatics based elucidation of reaction pathways for upcycling model polyolefin to aromatics, J. Phys. Chem. A. 2023, 127, 2958

2. D. Lin, S. Rangarajan, A DFT study of site-dependent energetics of hexagonal MoS2 nanoparticles under varying reaction conditions, Surf. Sci. 2023, 729, 122231

3. S. Rangarajan, M. Mavrikakis, A comparative analysis of different van der Waals treatments for molecular adsorption on the basal plane of 2H-MoS2, Surface Science 2023, 729, 122226

4. S. Bhandari, S. Rangarajan, S. Li, J. Scaranto, S. Singh, C. T. Maravelias, J. Dumesic, M. Mavrikakis, A Coverage Self-Consistent Microkinetic Model for Vapor-Phase Formic Acid Decomposition over Pd/C Catalysts. ACS Catalysis 2023, 13, 3655.

5. K. Ziu, R. Solozabal, S. Rangarajan, M. Takáč, A deep neural network for oxidative coupling of methane trained on high-throughput experimental data. Journal of Physics: Energy. 2023, 5(1), 014009.

Year 2022

1. T. Pu, JM Jehng, A. Setiawan(D), B. Mosevitzky Lis, ME Ford, S. Rangarajan, I.E. Wachs, Resolving the Oxygen Species on Ozone Activated AgAu Alloy Catalysts for Oxidative Methanol Coupling, Journal of Physical Chemistry C, 2022, 126, 51, 21568

2. S. Rangarajan, H. Tian, Improving the predictive power of microkinetic models via machine learning, Current Opinion in Chemical Engineering, 2022, 38, 100858

3. L. Sharma, JP Baltrus, S. Rangarajan, J. Baltrusaitis, “Elucidating the underlying surface chemistry of Sn/Al2O3 catalysts during the propane dehydrogenation in the presence of H2S co-feed”, Applied Surface Science 2022, 573, 151205

4. C. Rzepa, S. Rangarajan, DFT based microkinetic modeling of confinement driven [4+ 2] Diels–Alder reactions between ethene and isoprene in H-ZSM5, Catalysis Science & Technology, 2022, 12 (24), 7389

5. B. Li, S. Rangarajan, A diversity maximizing active learning strategy for graph neural network models of chemical properties, Molecular Systems Design & Engineering,  2022, 7 (12), 1697

6. T. Pu, A. Setiawan, S. Rangarajan, I.E. Wachs, Nature and Reactivity of Oxygen Species on/in Silver Catalysts during Ethylene Oxidation, ACS Catalysis 2022, 12(8), 4375

7. H. Tian, S. Rangarajan, Microkinetic modeling of catalytic reaction systems, Book Chapter RSC Catalysis, 34, 56-83

8. K. Chen, H. Tian, B. Li, S. Rangarajan, A chemistry-inspired neural network kinetic model for oxidative coupling of methane from high-throughput data, AIChE J, 2022 68(6), e17584

9. B. Li, S. Rangarajan, A conceptual study of transfer learning with linear models for data-driven property prediction, Computers & Chemical Engineering, 2022, 157, 107599

10. S. Rangarajan, Towards a chemistry-informed paradigm for designing molecules, Current Opinion in Chemical Engineering, 2022, 35, 100717

Year 2021

1. L. Sharma, X. Jiang, Z. Wu, A. DeLaRiva, A. Datye, J. Baltrus, S. Rangarajan, J. Baltrusaitis, Atomically dispersed Tin-modified gamma-alumina for selective propane dehydrogenation under H2S co-feed,  ACS Catal. 2021, 11, 13472

2. L. Sharma, S. Purdy, K Page, S. Rangarajan, H Pham, A. Datye, J. Baltrusaitis, Sulfur tolerant subnanometer Fe/Alumina catalyts for propane dehydrogenation,  ACS Appl. Nano Mater. 2021, 4, 10055

3. H. Tian, S. Rangarajan,  Machine-learned corrections to mean-field microkinetic models at the fast diffusion limit, J Phys Chem C., 2021, 125, 20275

4. S. Li, S. Rangarajan, J. Scaranto, M. Mavrikakis, On the structure sensitivity of and CO coverage effects on formic acid decomposition on Pd surfaces, Surface Science 2021, 709, 121846

Year 2020

5. L. Sharma, X. Jiang, Z. Wu, J. Baltrus, S. Rangarajan, J. Baltrusaitis, Elucidating the origin of selective dehydrogenation of propane on γ-alumina under H2S treatment and co-feed, J. Catalysis 2020, Just Accepted.  

6. H. Tian, S. Rangarajan, Computing a global degree of rate control for catalytic systems, ACS Catalysis 2020, 10, 22, 13535

7. S. Bhandari, S. Rangarajan, M. Mavrikakis, Accounts of Chemical Research 2020, 53 (9), 1893

8. N. Salazar, S. Rangarajan, J. Rodríguez-Fernández, M. Mavrikakis, J.V. Lauritsen, Nature Communications 2020, 11, 4369

9. C. Rzepa, D.W. Siderius, H.W. Hatch, V.K. Shen, S. Rangarajan, J. Mittal, Journal of Physical Chemistry C 2020, 124 (30), 16350

10. F. Goltl, E.A. Murray, S. A. Tacey, S. Rangarajan, M. Mavrikakis, Comparing the performance of density functionals in describing the adsorption of atoms and small molecules on Ni(111), Surface Science 2020, 700, 121675

11. S. Bhandari, S. Rangarajan, C.T. Maravelias, J.A. Dumesic, M. Mavrikakis. Reaction Mechanism of Vapor-Phase Formic Acid Decomposition over Platinum Catalysts: DFT, Reaction Kinetics Experiments, and Microkinetic Modeling. ACS Catalysis. 2020, 10(7):4112

12.  S. Rangarajan, H. Tian. A DFT Investigation of the Dehydrogenation of Tetrahydropyrrole on Pt(111). Top Catal 2020. https://doi.org/10.1007/s11244-020-01249-4 

13. H. Tian, S. Rangarajan. Leveraging thermochemistry data to build accurate microkinetic models, The Journal of Physical Chemistry C 2020, 124 (10), 5740

Year 2019

1. H. Tian, C. Rzepa, R. Upadhyay, S. Rangarajan. Estimating vibrational and thermodynamic properties of adsorbates with uncertainty using data driven surrogates, AIChE J. 2019, 65 (12), e16838

2. T. Pu, H. Tian, M. E. Ford, S. Rangarajan, I.E. Wachs. Overview of selective oxidation of ethylene to ethylene oxide on Ag catalysts, ACS Catalysis 2019, 9 (12), 10727

3. L. Sharma, R. Upadhyay, S. Rangarajan, J. Baltrusaitis. Inhibitor, co-catalyst, or co-reactant? Probing the different roles of H2S during CO2 hydrogenation on the MoS2 catalyst, ACS Catalysis 2019, 9 (11), 10044

4. H. Tian, S. Rangarajan. Predicting adsorption energies using multifidelity data, Journal of Chemical Theory and Computation 2019, 15 (10), 5588

5. B. Li, S. Rangarajan. Designing compact training sets for data-driven molecular property prediction through optimal exploitation and exploration, Molecular Systems Design & Engineering 2019, 4, 1948

6. T. A. Maula, H. W., Hatch, V. K. Shen, S. Rangarajan, J. Mittal, J. Designing molecular building blocks for the self-assembly of complex porous networks. Molecular Systems Design & Engineering 2019, 4, 644. 

7. H. Tian, S. Rangarajan, On Deriving Probabilistic Models for Adsorption Energy on Transition Metals using Multi-level Ab initio and Experimental Data, (Under Review), a version available at http://arxiv.org/abs/1901.09253

8. Y.H. Yeh, C. Rzepa, S. Rangarajan, R.J. Gorte,  Influence of Bronsted acid and cation-exchange sites on ethene adsorption in ZSM-5, Microporous and Mesoporous Materials 2019, 284, 336

Year 2017

1. S. Rangarajan, C.T. Maravelias, M. Mavrikakis, Sequential-optimization-based framework for robust modeling and design of heterogeneous catalytic systems, J. Phys Chem C. 2017, 21 (46), 25847

Prior to joining Lehigh

1. S. Rangarajan, and M. Mavrikakis. On the preferred active sites of promoted MoS2 for hydrodesulfurization with minimal organonitrogen inhibition, ACS Catalysis 2016, 7, 501

2. Y. Zhang, J. Yu, Y-H. Yeh, R. Gorte, S. Rangarajan, and M. Mavrikakis. An adsorption study of CH4 on ZSM-5, MOR, and ZSM-12 zeolites. J. Phys. Chem. C. 2015, 119, 28970

3.  Y-H. Yeh, R. J. Gorte, S. Rangarajan, and Mavrikakis. Adsorption of small alkanes on ZSM-5 zeolites: Influence of Bronsted sites, J. Phys. Chem. C. 2016, 120, 12132 

4. S. Rangarajan, M. Mavrikakis. DFT insights into the competitive adsorption of sulfur- and nitrogen-containing compounds and hydrocarbons on Co-promoted molybdenum sulfide catalysts, ACS Catal. 2016, 6, 2904

5. S. Rangarajan, M. Mavrikakis. Adsorption of nitrogen- and sulfur-containing compounds on NiMoS for hydrotreating reactions: A DFT and vdW-corrected study, AIChE J. 2015, 61, 4036

6. S.S. Jogwar, S. Rangarajan, P. Daoutidis. Reduction of complex energy integrated process networks using graph theory, Comp. Chem. Eng. 2015, 79, 46

7. A.O.Elnabawy, S. Rangarajan, and M. Mavrikakis. Computational chemistry for NH3 synthesis, hydrotreating, and NOx reduction: Three topics of special interest to Haldor Topsøe, J. Catal. 2015, 328, 26

8.  S. Rangarajan, T. Kaminski, E. Van Wyk, A. Bhan, P. Daoutidis. Language-oriented rule-based reaction network generation and analysis: Algorithms of RING, Comp. Chem. Eng. 2014, 64, 124

9. S. Heo, S.S. Jogwar, S. Rangarajan, P. Daoutidis. Graph reduction of complex energy integrated networks: Process systems applications, AIChE J. 2014, 60, 995

10.  C. Chen, S. Rangarajan, I. Hill, A. Bhan. Kinetics and thermochemistry of C4-C6 olefin cracking on H-ZSM-5, ACS Catal. 2014, 4 (7), 2319

11. S. Rangarajan, R. Brydon, A. Bhan, P. Daoutidis. Automated identification of energetically feasible mechanisms of complex reaction networks in heterogeneous catalysis: Application to glycerol conversion on transition metals, Green Chem. 2014, 16, 813

12. S. Rangarajan, A. Bhan, P. Daoutidis. Identification and analysis of chemical synthesis routes in complex catalytic reaction networks for biomass upgrading, Appl. Catal. B: Environ. 2014, 145, 149

13. W. A. Marvin, S. Rangarajan, P. Daoutidis. Automated generation and optimal selection of biofuel-gasoline blends and their synthesis routes, Energy&Fuels, 2013, 27 (6) 3585

14. P. Daoutidis, A. Kelloway, W.A. Marvin, S. Rangarajan, A.I. Torres. Process systems engineering for biorefineries: new research vistas, Curr. Opinion Chem. Eng. 2013, 4, 442

15. P. Daoutidis, W. A. Marvin, S. Rangarajan, A. Torres, Engineering biomass conversion processes: A systems Perspective, AIChE Journal, 2013, 59, 1, 3

16. S. Rangarajan, A. Bhan, P. Daoutidis. Language-oriented rule-based reaction network generation and analysis: Applications of RING, Comp. Chem. Eng. 2012, 46, 141

17. S. Rangarajan, A. Bhan, P. Daoutidis. Language-oriented rule-based reaction network generation and analysis: Description of RING, Comp. Chem. Eng. 2012, 45, 114

18. S. Rangarajan, T. Kaminski, E. Van Wyk, A. Bhan, P. Daoutidis. Network generation and analysis of complex biomass conversion systems. Comp Aided Chem. Eng. 2011, 29, 1743

19. S. Rangarajan, A. Bhan, P. Daoutidis. Rule-based generation of thermochemical routes to biomass conversion, Ind. Eng. Chem. Res. 2010, 49, 10459

Peer-reviewed Conference Proceedings

1.   D. A. Allan, W. A. Marvin, S. Rangarajan, P. Daoutidis. Optimization and analysis of chemical synthesis routes for the production of biofuels, ESCAPE-2015  

2.   S.S. Jogwar, S. Rangarajan, P. Daoutidis. Graph-Theoretic Analysis of Complex Energy Integrated Networks, International conference on dynamics and control of process systems (DYCOPS) 2013

3.   S. Heo, S. S. Jogwar, S. Rangarajan, P. Daoutidis. Graph Reduction for Hierarchical Control of Energy Integrated Process Networks, 51st IEEE Conference on Decision and Control, Hawaii, 2012

4.   P. Daoutidis, W. A. Marvin, S. Rangarajan, A. Torres. Process engineering of biorefineries: recent results and new research vistas, Foundations on computer-aided process operations/ Chemical Process Control (FOCAPO/CPC) 2012

5.   S. S. Jogwar, S. Rangarajan, P. Daoutidis. Multi-time scale dynamics in energy integrated networks: A graph theoretic analysis, IFAC World Congress 2011