54. Sellers, C.; Senftle T. P.*, “Ammonia synthesis takes NO for an answer.” Nature Energy 2023, 8, 1184-1185. [pdf]
53. Denison, S. B.; Jin, P.; Da Silva, P. D.; Chu, C.; Moorthy, B.; Senftle, T. P.; Zygourakis, K.*; Alvarez, P.*, “Pyro-catalytic degradation of pyrene by bentonite-supported transition metals: Mechanistic insights and trade-offs with low pyrolysis temperature.” Environmental Science and Technology 2023 57 (38), 14373-14383. [pdf]
52. Wang, M.; Wang, P.; Zhang, G.*; Chen, Z.; Zhang, M.; Liu, Y.; Li, R.; Zhu, J.; Wang, J.; Bian, K.; Liu, Y.; Ding, F.; Senftle, T. P.*; Nie, X.; Fu, Q.; Song, C.*; Guo, X.*, “Stabilizing Co2C with H2O and K promoter for CO hydrogenation to C hydrocarbons.” Science Advances 2023, 9 (24), eadg0167. [pdf]
51. Zhu, D.; Zhu, Y.; Chen, Y.; Yan, Q.; Wu, H.; Liu, C-. Y.; Wang, X.; Alemany, L. B.; Gao, G.; Senftle, T. P.; Peng, Y.; Wu, X.*; Verduzco, R.*, “Three-dimensional covalent organic frameworks with pto and mhq-z topologies based on Tri- and tetratopic linkers.” Nature Communications 2023 14 (1), 2865. [pdf]
50. Rehn, S. M.; Gerrard-Anderson, T. M.; Chen, Y.; Wang, P.; Robertson, T.; Senftle, T. P.; Jones, M. R.*, “Surface ligands dictate the mechanical properties of inorganic nanomaterials.” ACS Nano 2023, 17 (7), 6698–6707. [pdf]
49. Bhati, M.; Ivanov, S. A.; Senftle, T. P.; Tretiak, S.*; Ghosh, D.*, “How structural and vibrational features affect optoelectronic properties of non-stoichiometric quantum dots: computational insights.” Nanoscale 2023, 15, 7176-7185. [pdf]
48. Lim, J.; Chen, Y.; Cullen, D.; Lee, S. W.; Senftle, T. P.*; Hatzell, M.*, “PdCu electrocatalysts for selective nitrate and nitrite reduction to nitrogen.” ACS Catalysis 2023, 13 (1), 87-98. [pdf]
47. Duan, L.; Wang, B.; Heck, K. N.; Clark, C. A.; Wei, J.; Wang, M.; Metz, J.; Wu, G.; Tsai, A.-L.; Guo, S.; Arredondo, J.; Mohite, A. D.; Senftle, T. P.; Westerhoff, P.; Alvarez, P.; Wen, X.; Song, Y.*; Wong, M. S.*, “Titanium oxide improves boron nitride photocatalytic degradation of perfluorooctanoic acid.” Chemical Engineering Journal 2022, 448, 137735. [pdf]
46. Carrón-Calle, G.; Senftle, T. P., Garcia-Segura, S.*, “Strategic tailored design of electrocatalysts for environmental remediation based on density functional theory (DFT) and microkinetic modelling.” Current Opinion in Electrochemistry 2022, 35, 101062. [pdf]
45. Chen, Y.; Bhati, M.; Walls, B. W.; Wang, B.; Wong, M. S.; Senftle, T. P.*, “Mechanistic insight into the photo-oxidation of perfluorocarboxylic acid over hexagonal boron nitride.” Environmental Science and Technology 2022, 56 (12), 8942-8952. [pdf]
44. Liu, C-. Y.; Senftle, T. P.*, “Finding physical insights in catalysis with machine learning.” Current Opinion in Chemical Engineering 2022, 37, 100832. [pdf]
43. Lyu, Y.; Wang, P.; Liu, D.; Zhang, F.; Senftle, T. P.*; Zhang, G.; Zhang, Z.*; Wang, J.; Liu, W.*, “Tracing the active phase and dynamics for carbon nanofiber growth on nickel catalyst using environmental transmission electron microscopy.” Small Methods 2022, 6, 2200235. [pdf]
42. Liu, C-. Y.; Ye, S.; Li, M.*; Senftle, T.P.*, “A rapid feature selection method for catalyst design: Iterative Bayesian additive regression trees (iBART)” Journal of Chemical Physics 2022, 156, 164105. [pdf]
41. Bhati, M.; Ivanov, S. A.; Senftle, T. P.; Tretiak, S.*; Ghosh, D.* “Nature of electronic excitations in non-stoichiometric quantum dots.” Journal of Materials Chemistry A 2022 10, 5212-5220. (Cover Page) [pdf]
40. Zhu, J.; Wang, P.; Zhang, X.; Zhang, G.*; Li, R.; Li. W.; Senftle, T. P.; Liu, W.; Wang, J.; Wang, Y.; Zhang, A.; Fu, Q.; Song, C.; Guo, X.* “Dynamic structural evolution of iron catalysts involving competitive oxidation and carburization during CO2 hydrogenation.” Science Advances 2022, 8 (5), abm3629. [pdf]
39. Fan, L.; Liu, C-. Y.; Zhu, P.; Xia, C.; Zhang, X.; Wu, Z-. Y.; Lu, Y.*; Senftle, T. P.*; Wang, H.* “Proton sponge promotion of electrochemical CO2 reduction to multi-carbon products.” Joule 2022, 6, 1, 205-220. [pdf]
38. Zhu, Y.; Zhu, D.; Chen, Y.; Yan, Q.; Liu, C-. Y.; Ling, K.; Liu, Y.; Lee, D.; Wu, X.*, Senftle, T. P.*, Verduzco, R.* “Porphyrin-based donor–acceptor COFs as efficient and reusable photocatalysts for PET-RAFT polymerization under broad spectrum excitation.” Chemical Science 2021, 12, 16092-16099. [pdf]
37. Long, M.; Elias, W. C.; Heck, K. N.; Luo, Y-. H.; Lai, Y. S.; Jin, Y.; Gu, H.; Donoso, J.; Senftle, T. P.; Zhou, C.*; Wong, M. S.; Rittmann, B. E. “Hydrodefluorination of perfluorooctanoic acid in the H2-based membrane catalyst-film reactor with platinum group metal nanoparticles: Pathways and optimal conditions.” Environmental Science and Technology 2021, 55, 24, 16699-16707. [pdf]
36. Long, M.; Donoso, J.; Bhati, M.; Elias, W. C.; Heck, K. N.; Luo, Y-. H.; Lai, Y. S.; Gu, H.; Senftle, T. P.; Zhou, C.*; Wong, M. S.; Rittmann, B. E. “Adsorption and reductive defluorination of perfluorooctanoic acid (PFOA) over palladium nanoparticles.” Environmental Science and Technology 2021, 55 (21), 14836–14843. [pdf]
35. Wang, P.; Senftle, T. P.* “Modeling phase formation on catalyst surfaces: Coke formation and suppression in hydrocarbon environments.” AICHE Journal 2021, 67 (12), e17454. (Invited for Special Issue: AICHE Futures) [pdf]
34. Bhati, M.; Nguyen, Q. A.; Biswal, S. L.; Senftle, T. P.* “Combining ReaxFF simulation and experiment to evaluate the structure-property characteristics of polymeric binders in Si-based Li-ion batteries.” ACS Applied Materials and Interfaces 2021, 13 (35), 41956–41967. [pdf]
33. Lim, J.; Liu, C-. Y.; Park, J.; Liu, Y-. H.; Senftle, T. P.*; Lee, S. W.*; Hatzell, M. C.* “Structure sensitivity of Pd facets for enhanced electrochemical nitrate reduction to ammonia.” ACS Catalysis 2021, 11, 12, 7568–7577. [pdf]
32. Zhu, P.; Xia, C., Liu, C-. Y.; Jiang, K.; Gao, G.; Zhang, X.; Xia, Y.; Lei, Y.; Alshareef, H. N.; Senftle, T. P.*; Wang, H.* “Direct and continuous generation of pure acetic acid solutions via electrocatalytic carbon monoxide reduction.” Proceedings of the National Academy of Sciences 2021, 118 (2), e2010868118. (Rice media coverage) [pdf]
31. Wang, P.; Senftle, T. P.* “Theoretical insights into non-oxidative propane dehydrogenation over Fe3C.” Physical Chemistry Chemical Physics 2021, 23, 2, 1401-1413. [pdf]
30. Bhati, M.; Chen, Y.; Senftle, T. P.* “Density functional theory modeling of photo-electrochemical reactions on semiconductors: H2 evolution on 3C-SiC.” Journal of Physical Chemistry C 2020, 124, 49, 26625. [pdf]
29. Liu, C.-Y.; Zhang, S.; Martinez, D.; Li, M.*; Senftle, T. P.* Using Statistical Learning to Predict Interactions between Single Metal Atoms and Modified MgO(100) Supports. npj Computational Materials 2020, 6, 102. [pdf]
28. Duan, L.; Wang, B.; Heck, K.; Guo, S.; Clark, C. A.; Arredondo, J.; Wang, M.; Senftle, T. P.; Westerhoff, P.; Wen, X.; Song, Y.; Wong, M.S.* “Efficient Photocatalytic PFOA Degradation over Boron Nitride.” Environmental Science and Technology Letters 2020, 7, 8, 613. (Rice media coverage) [pdf]
27. Wang, J.; Liu, C-. Y.; Senftle, T. P.; Zhu, J.; Zhang, G.*; Guo, X.*; Song, C.* “Variation in In2O3 Crystal Phase Alters Catalytic Performance toward the Reverse Water Gas Shift Reaction.” ACS Catalysis 2020, 10, 5, 3264. (Cover Page) [pdf]
26. Clark, C. A., Reddy, C. P.; Xu, H.; Heck, K. N.; Luo, G.; Senftle, T. P.*; Wong, M. S.* “Mechanistic Insights into pH-Controlled Nitrite Reduction to Ammonia and Hydrazine over Rhodium.” ACS Catalysis 2020, 10, 1, 494. (Rice media coverage) [pdf]
25. Bhati, M.; Senftle, T. P.* “Identifying Adhesion Properties at Si/Polymer Interfaces with ReaxFF.” Journal of Physical Chemistry C, 2019, 123, 27036. [pdf]
24. O’Connor, N. J.; Jonayat, A. S. M.; Janik, M. J.*; Senftle, T. P.* “Interaction trends between single metal atoms and oxide supports identified with density functional theory and statistical learning.” Nature Catalysis 2018, 1, 531. (Rice media coverage) [pdf]
23. Gautam, S. G.; Senftle, T. P.; Alidoust, N.; Carter, E. A.*”Novel solar cell materials: insights from first-principles.” Journal of Physical Chemistry C, 2018, 122, 27107. (Feature Article) [pdf]
22. Gautam, S. G.; Senftle, T. P.; Carter, E. A.* “Understanding the Effects of Cd and Ag Doping in Cu2ZnSnS4 Solar Cells.” Chemistry of Materials 2018, 30, 4543. [pdf]
21. Lessio, M.; Senftle, T. P.; Carter, E. A.* “Hydride Shuttle Formation and Reaction with CO2 on GaP(110).” ChemSusChem 2018, 11, 1588. [pdf]
20. Senftle, T. P.; Lessio, M.; Carter, E. A.* “Role of surface-bound dihydropyridine analogues in pyridine-catalyzed CO2 reduction over semiconductor photoelectrodes.” ACS Central Science 2017, 3, 968. [pdf] 
19. Senftle, T. P.; Carter, E. A.* “Theoretical Determination of Band Edge Alignments at the Water–CuInS2(112) Semiconductor Interface.” Langmuir 2017, 33, 9479. [pdf]
18. Senftle, T. P.; Carter, E. A.* “The Holy Grail: Chemistry enabling an economically viable CO2 capture, utilization, and storage strategy.” Accounts of Chemical Research 2017, 50, 472. [pdf]
17. Fantauzzi, D.; Krick Calderón, S.; Mueller, J. E.; Grabau, M.; Papp, C.; Steinrück, H.-P.; Senftle, T. P.; van Duin, A. C. T.; Jacob, T.* “Growth of stable surface oxides on Pt(111) at near-ambient pressures.” Angewandte Chemie International Edition 2017, 56, 2594. [pdf]
16. Senftle, T. P.; van Duin, A. C. T.; Janik, M. J.* “Methane activation at the Pd/CeO2 interface.” ACS Catalysis 2016, 7 (1), 327. [pdf]
15. Senftle, T. P.; Lessio, M.; Carter, E.A.* “Interaction of pyridine and water with the reconstructed surfaces of GaP(111) and CdTe(111) photoelectrodes: Implications for CO2 reduction.” Chemistry of Materials 2016, 28 (16), 5799. [pdf]
14. Lessio, M.; Senftle, T. P.; Carter, E.A.* “Is the surface playing a role during pyridine-catalyzed CO2 reduction on p-GaP photo-electrodes?” ACS Energy Letters 2016, 1, 464. [pdf]
13. Senftle, T. P.; Hong, S.; Islam, M. M.; Kylasa, S. B.; Zheng, Y.; Shin, Y. K.; Junkermeier, C.; Engel-Herbert, R.; Janik, M. J.; Aktulga, H. M.; Verstraelen, T.; Grama, A.; van Duin, A. C. T.* “The ReaxFF reactive force-field: development, applications and future directions.” npj Computational Materials 2016, 2, 15011. [pdf]
12. Senftle, T. P.; van Duin, A. C. T.; Janik, M. J.* “Role of site stability in describing methane activation on PdxCe1-xOδ.” ACS Catalysis 2015, 5 (10), 6187. [pdf]
11. Strayer, M. E.; Senftle, T. P.; Winterstein, J. P.; Vargas-Barbosa, N. M.; Sharma, R.; Janik, M. J.; Mallouk, T. E., “Charge transfer stabilization of late transition metal oxide nanoparticles on a layered niobate support.” Journal of the American Chemical Society 2015, 137 (51), 16216. [pdf]
10. Tavazza, F.; Senftle, T. P.; Zou, C.; Becker, C. A.; van Duin, A. C. T.* “Molecular dynamics investigation of the effects of tip-substrate interactions during nanoindentation.” Journal of Physical Chemistry C 2015, 119 (24), 13580. [pdf]
9. Senftle, T. P.; Janik, M. J.; van Duin, A. C. T.* “A ReaxFF Investigation of hydride formation in Pd nanoclusters via Monte Carlo and molecular dynamics simulations.” Journal of Physical Chemistry C 2014, 118 (9), 4967. [pdf]
8. Addou, R.; Senftle, T. P.; O’Connor, N.; Janik, M. J.; van Duin, A. C. T.; Batzill, M.* “Influence of hydroxyls on Pd atom mobility and clustering on rutile TiO2(011)-(2×1).” ACS Nano 2014, 8 (6), 6321. [pdf]
7. Spanjers, C. S.; Senftle, T. P.; van Duin, A. C. T.; Janik, M. J.; Frenkel, A. I.; Rioux, R. M., “Illuminating surface atoms in nanoclusters by differential X-ray absorption spectroscopy.” Physical Chemistry Chemical Physics 2014, 16 (48), 26528. [pdf]
6. Senftle, T. P.; van Duin, A. C. T.; Janik, M. J.* “Application of computational methods to supported metal-oxide catalysis.” Computational Catalysis 2014, Royal Society of Chemistry, 157. (Book Chapter) [pdf]
5. Senftle, T. P.; Meyer, R. J.; Janik, M. J.; van Duin, A. C. T.* “Development of a ReaxFF potential for Pd/O and application to palladium oxide formation.” Journal of Chemical Physics 2013, 139 (4), 044109. [pdf]
4. Senftle, T. P.; van Duin, A. C. T.; Janik, M. J.* “Determining in situ phases of a nanoparticle catalyst via grand canonical Monte Carlo simulations with the ReaxFF potential.” Catalysis Communications 2013, 52 (0), 72. [pdf]
3. Wu, C.; Senftle, T. P.; Schneider, W. F.* “First-principles-guided design of ionic liquids for CO2 capture.” Physical Chemistry Chemical Physics 2012, 14 (38), 13163. [pdf]
2. Hudgens, J. W.*; Pettibone, J. M.; Senftle, T. P.; Bratton, R. N. “Reaction mechanism governing formation of 1,3-Bis(diphenylphosphino)propane-protected gold nanoclusters.” Inorganic Chemistry 2011, 50 (20), 10178. [pdf]
1. Gurkan, B.; Goodrich, B. F.; Mindrup, E. M.; Ficke, L. E.; Massel, M.; Seo, S.; Senftle, T. P.; Wu, H.; Glaser, M. F.; Shah, J. K.; Maginn, E. J.; Brennecke, J. F.; Schneider, W. F.* “Molecular design of high capacity, low viscosity, chemically tunable ionic liquids for CO2 capture.” Journal of Physical Chemistry Letters 2010, 1 (24), 3494. [pdf]
