PUBLICATIONS

30. Seoin Back, Alan Aspuru-Guzik, Michele Ceriotti, Ganna Gryn'ova, Bartosz Grzybowski, Geun Ho Gu, Jason Hein, Kedar Hippalgaonkar, Rodrigo Hormázabal, Yousung Jung, Seonah Kim, Woo Youn Kim, Seyed Mohamad Moosavi, Juhwan Noh, Changyoung Park, Joshua Schrier, Philippe Schwaller, Koji Tsuda, Tejs Vegge, O. Anatole von Lilienfeld, Aron Walsh Accelerated chemical science with AI. Digital Discovery, 2024, 3, 23.

29. Sudong Chae, Chaeheon Woo, Geun Ho Gu, Tae Yeong Kim, Jiho Jeon, Hyeok Jin Kwon, Seungbae Oh, Kyung Hwan Choi, Xue Dong, Jungyoon Ahn, Ghulam Asghar, Hyung-Suk Oh, Hak Ki Yu, Hyo Won Kim, Jae-Young Choi Vanadium Selenide Nanobelt Electrocatalyst for Dopamine-Selective Detection. ACS Applied Nano Materials, 2023, 18, 16242.

28. Bupmo Kim, Dayoung Kwon, Jin-Ook Baeg, Muthu Austeria P, Geun Ho Gu, Jeong-Hyeon Lee, Jeehun Jeong, Wooyul Kim, Wonyong Choi Dual-atom-site Sn-Cu/C3N4 photocatalyst selectively produces formaldehyde from CO2 reduction. Advanced Functional Materials, 2023, 33, 2212453.

27. Seongmin Kim, Juhwan Noh, Geun Ho Gu, Shuan Chen, Yousung Jung Element-Wise Formulation of Inorganic Retrosynthesis. AI for Accelerated Materials Design NeurIPS 2022.

26. Gi Joo Bang, Geun Ho Gu, Juhwan Noh, Yousung Jung Activity Trends of Methane Oxidation Catalysts under Emission Conditions. ACS Catalysis, 2022, 12, 10255.

25. Geun Ho Gu, Jidon Jang, Juhwan Noh, Aron Walsh, Yousung Jung Perovskite Synthesizability using Graph Neural Networks. npj Computational Materials, 2022, 8, 71.

24. Geun Ho Gu, Miriam Lee, Yousung Jung, Dionisios G. Vlachos Automated Exploitation of the Big Configuration Space of Large Adsorbates on Transition Metals Reveals Chemistry Feasibility. Nature Communications, 2022, 13, 2087.

23. Joon Woo Park, Woong Choi, Juhwan Noh, Woonghyeon Park, Geun Ho Gu, Jonghyeok Park, Yousung Jung, Hyunjoon Song Bimetallic Gold–Silver Nanostructures Drive Low Overpotentials for Electrochemical Carbon Dioxide Reduction. ACS Applied Materials & Interfaces, 2022, 14, 6604-6614.

22. Gerhard R. Wittreich, Geun Ho Gu, Daniel J. Robinson, Markos A. Katsoulakis, Dionisios G. Vlachos Uncertainty Quantification and Error Propagation in the Enthalpy and Entropy of Surface Reactions Arising from a Single DFT Functional. The Journal of Physical Chemistry C, 2021, 125, 18187-18196.

21. Changhyeok Choi, Geun Ho Gu, Juhwan Noh, Hyun S. Park, Yousung Jung Understanding Potential-dependent Competition Between Electrocatalytic Dinitrogen and Proton Reduction Reactions. Nature Communications, 2021, 12, 4353.

20. Juhwan Kim, Geun Ho Gu, Juhwan Noh, Seongun Kim, Suji Gim, Jaesik Choi, Yousung Jung Predicting Potentially Hazardous Chemical Reactions Using Explainable Neural Network. Chemical Science, 2021, 12, 11028-11037.

19. Geun Ho Gu, Juhyung Lim, Chengzhang Wan, Tao Cheng, Heting Pu, Sungwon Kim, Juhwan Noh, Changhyeok Choi, Juhwan Kim, William A. Goddard III, Xiangfeng Duan, Yousung Jung Autobifunctional Mechanism of Jagged Pt Nanowires for Hydrogen Evolution Kinetics via End-to-End Simulation. Journal of the American Chemical Society, 2021, 143, 5355-5363.

18. Fang Li, Geun Ho Gu, Changhyeok Choi, Praveen Kolla, Song Hong, Tai-Sing Wu, Yun-Liang Soo, Justus Masa, Sanjeev Mukerjee, Yousung Jung, Jieshan Qiu, Zhenyu Sun Highly Stable Two-Dimensional Bismuth Metal-organic Frameworks for Efficient Electrochemical Reduction of CO2 . Applied Catalysis B: Environmental, 2020, 277, 119241.

17. Jidon Jang, Geun Ho Gu, Juhwan Noh, Juhwan Kim, Yousung Jung Structure-Based Synthesizability Prediction of Crystals Using Partially Supervised Learning. Journal of the American Chemical Society, 2020, 142, 18836-18843.

16. Sungwon Kim, Juhwan Noh, Geun Ho Gu, Alan Aspuru-Guzik, Yousung Jung Generative Adversarial Networks for Crystal Structure Prediction . ACS Central Science, 2020, 6, 1412-1420.

15. Juhwan Noh, Geun Ho Gu, Sungwon Kim, Yousung Jung Machine-enabled inverse design of inorganic solid materials: promises and challenges. Chemical Science, 2020, 11, 4871-4881.

14. Juhwan Noh, Geun Ho Gu, Sungwon Kim, Yousung Jung Uncertainty-Quantified Hybrid Machine Learning/Density Functional Theory High Throughput Screening Method for Crystals. Journal of Chemical Information and Modeling, 2020, 60, 1996-2003.

13. Geun Ho Gu, Changhyeok Choi, Yeunhee Lee, Andres B. Situmorang, Juhwan Noh, Yong-Hyun Kim, Yousung Jung Progress in Computational and Machine-Learning Methods for Heterogeneous Small-Molecule Activation. Advanced Materials, 2020, 32, 1907865.

12. Geun Ho Gu, Juhwan Noh, Sungwon Kim, Seoin Back, Zachary Ulissi, Yousung Jung Practical Deep-Learning Representation for Fast Heterogeneous Catalyst Screening. The Journal of Physical Chemistry Letters, 2020, 11, 3185-3191.

11. Mingli Zhang, Changhyeok Choi, Rupeng Huo, Geun Ho Gu, Song Hong, Chao Yan, Suying Xu, Alex W. Robertson, Jieshan Qiu, Yousung Jung, Zhenyu Sun Reduced graphene oxides with engineered defects enable efficient electrochemical reduction of dinitrogen to ammonia in wide pH range. Nano Energy, 2020, 68, 104323.

10. Juhwan Noh, Sungwon Kim, Geun Ho Gu, Aniketa Shinde, Lan Zhou, John M. Gregoire, Dionisios G. Vlachos Unveiling New Stable Manganese based Photoanode Materials via Theoretical High-throughput Screening and Experiments . Chemical Communication, 2019, 65, 13418-13421.

9. Jonathan Lym, Geun Ho Gu, Yousung Jung, Dionisios G. Vlachos Lattice Convolutional Neural Network Modeling of Adsorbate Coverage-Effects. The Journal of Physical Chemistry C, 2019, 123, 18951-18959.

8. Geun Ho Gu, Juhwan Noh, Inkyung Kim, Yousung Jung Machine learning for renewable energy materials. Journal of Materials Chemistry A, 2019, 7, 17096-17117.

7. Geun Ho Gu, Gerhard R. Wittreich, Dionisios G. Vlachos Microkinetic modeling of aqueous phase biomass conversion: Application to ethylene glycol reforming. Chemical Engineering Science, 2019, 197, 415-418.

6. Geun Ho Gu, Petr Plechac, Dionisios G. Vlachos Thermochemistry of Gas-phase and Surface Species via LASSO-assisted Subgraph Selection. Reaction Chemistry & Engineering, 2018, 3, 454-466.

5. Geun Ho Gu, Benjamin Schweitzer, Carine Michel, Stephan N. Steinmann, Philippe Sautet, Dionisios G. Vlachos Group Additivity for Aqueous Phase Thermochemical Properties of Alcohols on Pt(111). The Journal of Physical Chemistry C, 2017, 121, 21510-21519.

4. Geun Ho Gu, Dionisios G. Vlachos Group Additivity for Thermochemical Property Estimation of Lignin Monomers on Pt(111). The Journal of Physical Chemistry C, 2016, 120, 19234-19241.

3. Geun Ho Gu, Charles A. Mullen, Akwasi A. Boateng, Dionisios G. Vlachos Mechanism of Dehydration of Phenols on Noble Metals via First-Principles Microkinetic Modeling. ACS Catalysis, 2016, 6, 3047-3055.

2. Kyungtae Lee, Geun Ho Gu, Charles A. Mullen, Akwasi A. Boateng, Dionisios G. Vlachos Guaiacol Hydrodeoxygenation Mechanism on Pt(111): Insights from Density Functional Theory and Linear Free Energy Relations. ChemSusChem, 2015, 8, 315-322.

1. Matt S.Naughton, Geun Ho Gu, Akash A. Moradia, Paul J.A.Kenis Tailoring electrode hydrophobicity to improve anode performance in alkaline media. Journal of Power Sources, 2013, 242, 581-588.