Site-dependent reactivity of MoS2 nanoparticles in hydrodesulfurization of thiophene von Salazar, Norberto, Rangarajan, Srinivas, Rodríguez-Fernández, Jonathan, Mavrikakis, Manos, Lauritsen, Jeppe V.

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Overview of Selective Oxidation of Ethylene to Ethylene Oxide by Ag Catalysts von Pu, Tiancheng, Tian, Huijie, Ford, Michael E, Rangarajan, Srinivas, Wachs, Israel E

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Inhibitor, Co-Catalyst, or Co-Reactant? Probing the Different Roles of H2S during CO2 Hydrogenation on the MoS2 Catalyst von Sharma, Lohit, Upadhyay, Ronak, Rangarajan, Srinivas, Baltrusaitis, Jonas

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A DFT Investigation of the Dehydrogenation of Tetrahydropyrrole on Pt(111) von Rangarajan, Srinivas, Tian, Huijie

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A chemistry‐inspired neural network kinetic model for oxidative coupling of methane from high‐throughput data von Chen, Kexin, Tian, Huijie, Li, Bowen, Rangarajan, Srinivas

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On the Preferred Active Sites of Promoted MoS2 for Hydrodesulfurization with Minimal Organonitrogen Inhibition von Rangarajan, Srinivas, Mavrikakis, Manos

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A deep neural network for oxidative coupling of methane trained on high-throughput experimental data von Ziu, Klea, Solozabal, Ruben, Rangarajan, Srinivas, Takáč, Martin

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A conceptual study of transfer learning with linear models for data-driven property prediction von Li, Bowen, Rangarajan, Srinivas

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Machine-Learned Corrections to Mean-Field Microkinetic Models at the Fast Diffusion Limit von Tian, Huijie, Rangarajan, Srinivas

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A comparative analysis of different van der Waals treatments for molecular adsorption on the basal plane of 2H-MoS2 von Rangarajan, Srinivas, Mavrikakis, Manos

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DFT Insights into the Competitive Adsorption of Sulfur- and Nitrogen-Containing Compounds and Hydrocarbons on Co-Promoted Molybdenum Sulfide Catalysts von Rangarajan, Srinivas, Mavrikakis, Manos

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A DFT study of site-dependent energetics of hexagonal MoS2 nanoparticles under varying reaction conditions von Lin, Danny, Rangarajan, Srinivas

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Towards a chemistry-informed paradigm for designing molecules von Rangarajan, Srinivas

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A DFT study of site-dependent energetics of hexagonal MoS 2 nanoparticles under varying reaction conditions von Lin, Danny, Rangarajan, Srinivas

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Predicting Adsorption Energies Using Multifidelity Data von Tian, Huijie, Rangarajan, Srinivas

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A comparative analysis of different van der Waals treatments for molecular adsorption on the basal plane of 2H-MoS2 von Rangarajan, Srinivas, Mavrikakis, Manos

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Combining Computational Modeling with Reaction Kinetics Experiments for Elucidating the In Situ Nature of the Active Site in Catalysis von Bhandari, Saurabh, Rangarajan, Srinivas, Mavrikakis, Manos

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Leveraging Thermochemistry Data to Build Accurate Microkinetic Models von Tian, Huijie, Rangarajan, Srinivas

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Computing a Global Degree of Rate Control for Catalytic Systems von Tian, Huijie, Rangarajan, Srinivas

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Adsorption of nitrogen- and sulfur-containing compounds on NiMoS for hydrotreating reactions: A DFT and vdW-corrected study von Rangarajan, Srinivas, Mavrikakis, Manos

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