| A Python Multiscale Thermochemistry Toolbox (pMuTT) for thermochemical and kinetic parameter estimation J Lym, GR Wittreich, DG Vlachos Computer Physics Communications 247, 106864, 2020 | 60 | 2020 |
| Catalytic resonance of ammonia synthesis by simulated dynamic ruthenium crystal strain GR Wittreich, S Liu, PJ Dauenhauer, DG Vlachos Science Advances 8 (4), eabl6576, 2022 | 29 | 2022 |
| Microkinetic modeling of surface catalysis GR Wittreich, K Alexopoulos, DG Vlachos Handbook of Materials Modeling: Applications: Current and Emerging Materials …, 2020 | 27 | 2020 |
| Kinetic studies of acid hydrolysis of food waste-derived saccharides E Ebikade, J Lym, G Wittreich, B Saha, DG Vlachos Industrial & Engineering Chemistry Research 57 (51), 17365-17374, 2018 | 20 | 2018 |
| Multiscale modeling of hydrogenolysis of ethane and propane on Ru (0001): Implications for plastics recycling T Xie, GR Wittreich, DG Vlachos Applied Catalysis B: Environmental 316, 121597, 2022 | 19 | 2022 |
| Catalytic resonance of ammonia synthesis by dynamic ruthenium crystal strain G Wittreich, S Liu, P Dauenhauer, D Vlachos | 16 | 2021 |
| Hydrodeoxygenation of m-Cresol Over Pt-WOx/C Using H2 Generated In Situ by n-Hexane Dehydrogenation C Wang, GR Wittreich, C Lin, R Huang, DG Vlachos, RJ Gorte Catalysis Letters 150, 913-921, 2020 | 16 | 2020 |
| Accurate thermochemistry of complex lignin structures via density functional theory, group additivity, and machine learning Q Li, G Wittreich, Y Wang, H Bhattacharjee, U Gupta, DG Vlachos ACS Sustainable Chemistry & Engineering 9 (8), 3043-3049, 2021 | 15 | 2021 |
| Microkinetic modeling of aqueous phase biomass conversion: Application to ethylene glycol reforming GH Gu, GR Wittreich, DG Vlachos Chemical Engineering Science 197, 415-418, 2019 | 15 | 2019 |
| Uncertainty quantification and error propagation in the enthalpy and entropy of surface reactions arising from a single DFT functional GR Wittreich, GH Gu, DJ Robinson, MA Katsoulakis, DG Vlachos The Journal of Physical Chemistry C 125 (33), 18187-18196, 2021 | 9 | 2021 |
| Python Group Additivity (pGrAdd) software for estimating species thermochemical properties GR Wittreich, DG Vlachos Computer Physics Communications 273, 108277, 2022 | 8 | 2022 |
| Handbook of Materials Modeling GR Wittreich, K Alexopoulos, DG Vlachos, W Andreoni, S Yip Berlin: Springer) Microkinetic modeling of surface catalysis, 2018 | 2 | 2018 |
| Multiscale modeling of traditional and dynamic heterogeneous catalytic processes GR Wittreich University of Delaware, 2022 | 1 | 2022 |
| Direct HCN synthesis via plasma-assisted conversion of methane and nitrogen NS Kamarinopoulou, GR Wittreich, DG Vlachos Science Advances 10 (13), eadl4246, 2024 | | 2024 |
| Modeling of Hydrogenolysis of Light Alkanes on Ru T Xie, GR Wittreich, D Vlachos The 27th North American Catalysis Society Meeting, 2022 | | 2022 |
| Mechanism of Oxidative Dehydrogenation of Ethane at High Temperatures HE Toraman, GR Wittreich, D Vlachos 2019 AIChE Annual Meeting, 2019 | | 2019 |
| Transcending the Volcano Plot: Enhancing NH3 Synthesis with Dynamic Catalysis MA Ardagh, S Liu, GR Wittreich, O Abdelrahman, Q Zhang, D Vlachos, ... 2019 AIChE Annual Meeting, 2019 | | 2019 |
| Reaction Software Ecosystem and Data Hub for Heterogeneous Catalysis J Lym, GR Wittreich, U Gupta, B Medasani, D Vlachos 2019 AIChE Annual Meeting, 2019 | | 2019 |
| Impact of Uncertainty Quantification and Density Functional Theory Error Propagation on Surface Catalyzed Kinetic Models GR Wittreich, D Vlachos, MA Katsoulakis 2019 AIChE Annual Meeting, 2019 | | 2019 |
| Kinetics and Mechanism of Ethane Oxidative Dehydrogenation in Short Contact Reactors GR Wittreich, HE Toraman, D Vlachos 2019 North American Catalysis Society Meeting, 2019 | | 2019 |
