| The ReaxFF reactive force-field: development, applications and future directions TP Senftle, S Hong, MM Islam, SB Kylasa, Y Zheng, YK Shin, ... npj Computational Materials 2 (1), 1-14, 2016 | 2035 | 2016 |
| Molecular Design of High Capacity, Low Viscosity, Chemically Tunable Ionic Liquids for CO2 Capture B Gurkan, BF Goodrich, EM Mindrup, LE Ficke, M Massel, S Seo, ... The Journal of Physical Chemistry Letters 1 (24), 3494-3499, 2010 | 486 | 2010 |
| Interaction trends between single metal atoms and oxide supports identified with density functional theory and statistical learning NJ O’Connor, ASM Jonayat, MJ Janik, TP Senftle Nature Catalysis 1 (7), 531-539, 2018 | 340 | 2018 |
| Structure sensitivity of Pd facets for enhanced electrochemical nitrate reduction to ammonia J Lim, CY Liu, J Park, YH Liu, TP Senftle, SW Lee, MC Hatzell ACS Catalysis 11 (12), 7568-7577, 2021 | 292 | 2021 |
| Dynamic structural evolution of iron catalysts involving competitive oxidation and carburization during CO2 hydrogenation J Zhu, P Wang, X Zhang, G Zhang, R Li, W Li, TP Senftle, W Liu, J Wang, ... Science Advances 8 (5), eabm3629, 2022 | 189 | 2022 |
| The Holy Grail: Chemistry enabling an economically viable CO2 capture, utilization, and storage strategy TP Senftle, EA Carter Accounts of Chemical Research 50 (3), 472-475, 2017 | 186 | 2017 |
| Variation in the In2O3 Crystal Phase Alters Catalytic Performance toward the Reverse Water Gas Shift Reaction J Wang, CY Liu, TP Senftle, J Zhu, G Zhang, X Guo, C Song ACS Catalysis 10 (5), 3264-3273, 2019 | 164 | 2019 |
| Direct and continuous generation of pure acetic acid solutions via electrocatalytic carbon monoxide reduction P Zhu, C Xia, CY Liu, K Jiang, G Gao, X Zhang, Y Xia, Y Lei, HN Alshareef, ... Proceedings of the National Academy of Sciences 118 (2), e2010868118, 2021 | 150 | 2021 |
| Efficient photocatalytic PFOA degradation over boron nitride L Duan, B Wang, K Heck, S Guo, CA Clark, J Arredondo, M Wang, ... Environmental Science & Technology Letters 7 (8), 613-619, 2020 | 147 | 2020 |
| Methane activation at the Pd/CeO2 interface TP Senftle, ACT Van Duin, MJ Janik ACS Catalysis 7 (1), 327-332, 2017 | 146 | 2017 |
| Development of a ReaxFF potential for Pd/O and application to palladium oxide formation TP Senftle, RJ Meyer, MJ Janik, ACT Van Duin The Journal of Chemical Physics 139 (4), 2013 | 115 | 2013 |
| Mechanistic insights into pH-controlled nitrite reduction to ammonia and hydrazine over rhodium CA Clark, CP Reddy, H Xu, KN Heck, G Luo, TP Senftle, MS Wong ACS Catalysis 10 (1), 494-509, 2019 | 107 | 2019 |
| Understanding the Effects of Cd and Ag Doping in Cu2ZnSnS4 Solar Cells G Sai Gautam, TP Senftle, EA Carter Chemistry of Materials 30 (14), 4543-4555, 2018 | 107 | 2018 |
| First-principles-guided design of ionic liquids for CO 2 capture C Wu, TP Senftle, WF Schneider Physical Chemistry Chemical Physics 14 (38), 13163-13170, 2012 | 96 | 2012 |
| Role of Site Stability in Methane Activation on Pd x Ce1–x Oδ Surfaces TP Senftle, ACT Van Duin, MJ Janik ACS Catalysis 5 (10), 6187-6199, 2015 | 92 | 2015 |
| Proton sponge promotion of electrochemical CO2 reduction to multi-carbon products L Fan, CY Liu, P Zhu, C Xia, X Zhang, ZY Wu, Y Lu, TP Senftle, H Wang Joule 6 (1), 205-220, 2022 | 83 | 2022 |
| A ReaxFF investigation of hydride formation in palladium nanoclusters via Monte Carlo and molecular dynamics simulations TP Senftle, MJ Janik, ACT Van Duin The Journal of Physical Chemistry C 118 (9), 4967-4981, 2014 | 81 | 2014 |
| Charge transfer stabilization of late transition metal oxide nanoparticles on a layered niobate support ME Strayer, TP Senftle, JP Winterstein, NM Vargas-Barbosa, R Sharma, ... Journal of the American Chemical Society 137 (51), 16216-16224, 2015 | 79 | 2015 |
| Porphyrin-based donor–acceptor COFs as efficient and reusable photocatalysts for PET-RAFT polymerization under broad spectrum excitation Y Zhu, D Zhu, Y Chen, Q Yan, CY Liu, K Ling, Y Liu, D Lee, X Wu, ... Chemical Science 12 (48), 16092-16099, 2021 | 73 | 2021 |
| Molecular dynamics investigation of the effects of tip–substrate interactions during nanoindentation F Tavazza, TP Senftle, C Zou, CA Becker, ACT Van Duin The Journal of Physical Chemistry C 119 (24), 13580-13589, 2015 | 72 | 2015 |
Adri van DuinDistinguished Professor of Mechanical Engineering, Penn State UniversityEmail verificata su psu.edu