@misc{roy2026knowledgeactionoutcomes2025,title={From Knowledge to Action: Outcomes of the 2025 Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry},author={Roy, Aritra and Shen, Kevin and MacBride, Andrew and Oladipupo, Awwal and Taskeen, Mudassra and Treyde, Wojtek and Abakar, Ruaa A. E. A. and Abbas, Ahmad D. and Abdelfatah, Elsayed and Abdullahi, Abbas A. and Abyah, Seham S. and Adjmi, Chahd Rahyl and Agbere, Fariha and Aggarwal, Savyasanchi and Ahmed, Muhammad and Ahmed, Tasnim and Ajlouni, Motasem and Akke, Mattias and AlAdwan, Hussein and Alazani, Anwaar S. and Alharbi, Zahra A. and Aljulyhi, Wajd A. and AlKubaish, Mohammed A. and Almahri, Fatima A. and Almohri, Sayed A. and Alobo, David Obeh and Alouni, Mohammed and Alqahtani, Azizah S. and Alsaigh, Omar and Althagafi, Husain and Aman, Md. Aqib and Ara, Lena and Arifin and Arretche, Ignacio and Ashy, Abdulaziz and Asim, Syeda A. and Aswad, Amro and Atta, Adeel and Auer, Sören and al Azmi, Abdullah and Balogun, Toheeb and Banik, Suvo and Baibakova, Viktoriia and Baksh, Shakira A. and Bastús, Neus G. and Bayard, Christina J. and Bazgir, Adib and Beal, Louis and Biberić, Lejla and Billah, Wahid and Biswas, Ankita and Bocarsly, Joshua and Bouzidi, Montassar T. and Boydas, Esma B. and Briki, Youssef and Buchanan, Cailin and Cafiero, Mauricio and Caliste, Damien and Cao, Yi and Castañeda, Rafael E. and Chandy, Sruthy K. and Charmes, Benjamin and Chaudhuri, Shayantan and Chen, Yiming and Chen, Alexander and Chen, Jieneng and Chiu, Min-Hsueh and Circi, Defne and Contreras, Cinthya H. and Cure, Yoann and Daelman, Nathan and Dantuluri, Roshini and Davy, Thomas and Dawson, William and Didukh, Leonid and Ding, Rui and Doguwa, Aminu R. and Draxl, Claudia and Edamadaka, Sathya and Elargab, Oulaya and Ertural, Christina and Evans, Matthew L. and Fako, Edvin and Farag, Hossam and Fathurrahman, Nur A. and Fedai, Merve and Ferreira, Rodrigo P. and Fisicaro, Giuseppe and Frank, Thomas and Gaddipati, Sasi K. and Gangan, Abhijeet and Garland, Jennifer and Garrick, James and Genovese, Luigi and Ghadrdran, Maryam and Giri, Sandip and Goulet, Maxime and Goumaz, Jeremy and Gracia, Sara U. and Graham, Jacob and Graves, Gabriel and Greenman, Kevin P. and Greitemeier, Tim and Gruich, Cameron and Gu, Sophie and Guilbert, Salomé and Gundlach, Hans and Gusta, Muriel F. and Haddaoui, Mourad El and Haibel, Alexander J. and Haldar, Anubhab and Handa, Vehaan and Harb, Hassan and Harms, Nathan D. and Hasan, Abdullah Al and Hassan, Abir and He, Qiyao and Henao-Aristizábal, Andrés and Hoex, Bram and Hong, Sungil and Horvath, Alexander J. and Hossain, Md. Shaib and Huang, Yanqi and Huang, Yuqing and Hubaiev, Kostiantyn and Intal, Donald and Inzani, Katherine and Ishimwe, Kevin and Isik, Tugba and Iyer, Gopal R. and Jager, Katharina and Janssen, Jan and Jeong, Hyewon and Jirasek, Michael and Josephson, Tyler R. and Joshi, Nisarg and Kacem, Yassir Ben and Kalapurakal, Remya A. M. and Kamath, Rakesh R. and Kanagasenthinathan, Sugan and Kang, Dohun and Kantorow, Jason and Kaygisiz, Kübra and Keceli, Murat and Keya, Farhana and Khan, Muhammad U. and Khan, Sartaaj Takrim and Kim, Hyungjun and Kister, Alexander and Klawohn, Sascha and Kovacs, Collin and Krishnan, Pranav and Kryzanowski, Maurycy and Kumar, Ritesh and Kumari, Suman and Kumbhojkar, Gourav and Kuroki, Ryo and Kushwaha, Shashank and Lederbauer, Magdalena and Lee, Jaejun and Lee, Seunghan and Lee, Jeonghwan and Li, Bingcan and Li, Calvin and Li, Zhanzhao and Li, Shi and Li, Shicheng and Liu, Chengyan and Liu, Hao and Liu, Tung Yan and Liu, Yutong and Vina-Lopez, Lucia and Lortaraparsert, Chayaphol and Low, Andre K. Y. and Luxford, Saffron and Madariaga, Carlos and Magar, Rishikesh and Maharana, Piyush R. and Mallela, Rahul and Mahmud, Shoaib and Mani, Natesan and Mansoor, Umair and Mansour, Omar B. and Masschelein, Cassandra and Mastej, Kinga O. and Mathanker, Ankit and Meng, Jeffrey and Mezghani, Omran and Ming, Yidong and Mitra, Rishav and Mitsakis, Michail and Miyagishima, Matthew and Mohan, Ravikumar and Mohanraj, Naveen R. and Mohanty, Trupti and Mohr, Bernadette and Molina-Bakhos, Francisco A. and Monat, Jeremy and Moosavi, Seyed Mohamad and Mousavi, Shayan and Moussavi, Arman and Mozumber, Rubel and Mufti, Muhammad J. and Muhammed, Diyana and Munde, Ram and Munjal, Mrigi and Márquez, José A. and Nag, Shankha and Nagaro, Giacomo and Nam, Juno and Napoles-Duarte, Jose M. and Nduma, Ry and Nguyen, Xuan-Vu and Norouzi, Ebrahim and Ohiro, Oluwatosin and Okabe, Ryotaro and Ordillo, Viejay and Ozawa, Shuichiro and Pagel, Sebastian and Palmer, Daniel and Pan, Angela and Pandey, Akash and Pandit, Vivek and Pandit, Prakul and Parida, Chiku and Park, Jaehee and Park, Hyunsoo and Patel, Hemangi and Pathak, Shakul and Pattnaik, Taradutt and Patyukova, Elena and Paulson, Noah and Pendyala, Deepak S. and Pepek, Erick S. and Petersen, Martin H. and Pham, Thang D. and Phutane, Aniket and Pinky, Sabila K. and Polack, Étienne and Polasik, Alison and Politi, Maria and Pongratz, Tim and Ponugoti, Akhila and Priante, Fabio and Pruyn, Thomas Michael and Puppala, Sai S. and Qazi, Mohammad A. and Quosdorf, Heike and Rabby, Gollam and Raei, Mohammad J. and Rahman, Md. Habibur and Rahman, A. B. M. Ashikur and Rajasekaran, Subhashree and Rakib, Tawfiqur and Ramesh, Hemanth N. and Ranadive, Vrushali and Ranka, Karnamohit and Rankovic, Bojana and Ravichandran, Adwaith and Rašović, Ilija and Rigin, Sergei and Rios, Tatem and Rishi, Varun and Robinson, Victor Naden and Rodrigues, Lucas S. and Rodriguez, Oswaldo and Roy, Mahule and Roy, Diptendu and Roy, Subhas and M, Arokia Anto Royan and Rudzinski, Joseph F. and Sabih, Muhammad and Sahoo, Subramanyam and Sain, Srusti Bheem and Saliya, Thahira and Sampath, Vignesh and Sanchez, Jesus Diaz and Santos, Arthur S. S. and Satria, Muliady and Sayeed, Hasan M. and Schaarschmidt, Jörg and Schwaller, Philippe and Segal, Nofit and Senthilvel, Abhishec and Shabih, Sherjeel and Shah, Devanshu and Shahmoradi, Faezeh and Sharlin, Samiha and Sheriff, Killian and Shi, Qiuyu and Shuaibu, Abubakar D. and Siddiqua, Ayesha and Siddiqui, M. A. Shadab and Smalley, Darian and Smith, Benjamin and Sparks, Taylor D. and Speckhard, Daniel T. and Stojanovska, Elena and Subramanian, Akshay and Sun, Jiwon and Sun, Yunkai and Syed, Abdul W. and Ta, Souvik and Takahara, Izumi and Tallau, Kelly and Tang, Guannan and Tariq, Ans B. and Tay, Sui X. and Temirbay, Nurlybek and Tiwari, Surya P. and Tom, Febin and Trapier, Tajah and Trerayapiwat, Kasidet J. and Tripathi, Samanvya and Tuhaifa, Hawra H. and Unal, Mustafa and Uzair, Mohammad and Vasudevan, Vallabh and Vazquez, Estefania and Venturi, Victor and Verma, Rahul and Verma, Ashwini and Vazquez-Mayagoitia, Alvaro and Wagner, Nicholas and Wakiuchi, Araki and Wan, Hao and Wang, Liaoyaqi and Wenzel, Wolfgang and Wieczorek, Alexander and Wong, Sze H. and Wu, Yue and Xie, Tong and Yi, Andrew and Yin, Ziqi and Yuwono, Jodie A. and Zaid, Nahed A. and Zaki, Mohd and Zaman, Shehtab and Zarewa, Maimuna U. and Zehtab, Mahtab and Zhang, Baosen and Zhang, Wenyu and Zhang, Melody and Zhang, Yangfan and Zhang, Yuwen and Zhang, Runze and Zhang, Zongmin and Zhao, Huanhuan and Zheng, Yuanlong Bill and Zidani, Ramzi and Zong, Xue and Foster, Ian and Blaiszik, Ben},year={2026},archiveprefix={arXiv},primaryclass={cond-mat.mtrl-sci},}
ChemGraph-XANES: An Agentic Framework for XANES Simulation and Curation
Vitor F. Grizzi, Thang Duc Pham, Luke N. Pretzie, and 3 more authors
@misc{grizzi2026chemgraphxanesagenticframeworkxanes,title={ChemGraph-XANES: An Agentic Framework for XANES Simulation and Curation},author={Grizzi, Vitor F. and Pham, Thang Duc and Pretzie, Luke N. and Xu, Jiayi and Keceli, Murat and Liu, Cong},year={2026},archiveprefix={arXiv},primaryclass={cond-mat.mtrl-sci},}
Overcoming Orchestration Bottlenecks at Exascale: A Decentralized, Policy-Driven Approach for Sim-AI Ensembles
Harikrishna Tummalapalli, Christine M. Simpson, Riccardo Balin, and 4 more authors
@misc{tummalapalli2026overcomingorchestrationbottlenecksexascale,title={Overcoming Orchestration Bottlenecks at Exascale: A Decentralized, Policy-Driven Approach for Sim-AI Ensembles},author={Tummalapalli, Harikrishna and Simpson, Christine M. and Balin, Riccardo and Morozov, Vitali A. and Pham, Thang D. and Keceli, Murat and Uram, Thomas D.},year={2026},archiveprefix={arXiv},primaryclass={cs.DC},}
Identification of Metal–Organic Frameworks for CO2 Capture from Humid Flue Gas: Integrating Molecular Simulation, Machine Learning, and Experimental Synthesis
Jiayang Liu, Xiaoliang Wang, Xiyang Liu, and 6 more authors
Journal of the American Chemical Society, Aug 2026
Increasing global CO2 emissions are driving efforts to develop advanced carbon capture materials. Metal–organic frameworks (MOFs) show great promise as CO2 adsorbents, yet maintaining performance under humid flue gas conditions remains a major challenge. Herein, we present an integrated computational high-throughput screening workflow that begins with a library of over 110,000 experimental MOFs or MOF-like structures, explicitly includes the effects of water in adsorption simulations, and incorporates machine learning-based stability analysis to identify promising candidates from among existing MOFs. Guided by this workflow, we synthesized a top-performing MOF that demonstrates exceptional tolerance to humid conditions, maintaining high CO2 uptake at elevated relative humidity. We further revealed key structure–property relationships and structural motifs that offer valuable design principles for next-generation MOFs for CO2 capture in humid conditions.
@article{liu2026identification,title={Identification of Metal–Organic Frameworks for CO2 Capture from Humid Flue Gas: Integrating Molecular Simulation, Machine Learning, and Experimental Synthesis},author={Liu, Jiayang and Wang, Xiaoliang and Liu, Xiyang and Ye, Zi-Ming and Pham, Thang D. and Formalik, Filip and Tsotsalas, Manuel and Farha, Omar K. and Snurr, Randall Q.},journal={Journal of the American Chemical Society},volume={148},number={32},pages={34821--34829},year={2026},month=aug,issn={0002-7863},doi={10.1021/jacs.6c10566},}
Data-Driven Discovery of Structure–Reactivity Relationships in Oxidative Addition at Zerovalent Nickel Centers
Sarah N. Elliott, Rosmi Reji, Qingzhi Chen, and 7 more authors
@article{elliott2026datadriven,title={Data-Driven Discovery of Structure--Reactivity Relationships in Oxidative Addition at Zerovalent Nickel Centers},author={Elliott, Sarah N. and Reji, Rosmi and Chen, Qingzhi and Zheng, Xin and Riaz, Simah and Yan, Xiaoli and Pham, Thang and Huerta, Eliu and Glusac, Ksenija D. and Ke{\c{c}}eli, Murat},journal={ChemRxiv},year={2026},doi={10.26434/chemrxiv.15004105/v1},}
Multi-Agent Orchestration for High-Throughput Materials Screening on a Leadership-Class System
Thang Duc Pham, Harikrishna Tummalapalli, Fakhrul Hasan Bhuiyan, and 5 more authors
@misc{pham2026multiagent,title={Multi-Agent Orchestration for High-Throughput Materials Screening on a Leadership-Class System},author={Pham, Thang Duc and Tummalapalli, Harikrishna and Bhuiyan, Fakhrul Hasan and V{\'a}zquez Mayagoitia, {\'A}lvaro and Simpson, Christine and Balin, Riccardo and Vishwanath, Venkatram and Ke{\c{c}}eli, Murat},year={2026},archiveprefix={arXiv},primaryclass={cs.AI},}
ChemGraph as an agentic framework for computational chemistry workflows
ChemGraph is an agentic framework powered by AI and state-of-the-art simulation tools to streamline and automate computational chemistry and materials science workflows, combining graph neural network foundation models with large language models for planning and scientific reasoning.
@article{pham_chemgraph_2026,title={ChemGraph as an agentic framework for computational chemistry workflows},author={Pham, Thang D. and Tanikanti, Aditya and Ke{\c{c}}eli, Murat},journal={Communications Chemistry},year={2026},publisher={Nature Publishing Group},doi={10.1038/s42004-025-01776-9},}
Side-arm sterics direct conformation, topology, and function in zirconium metal–organic frameworks
Haofan Yang, Qianhui Wang, Thang D. Pham, and 11 more authors
@article{yang2026sidearm,title={Side-arm sterics direct conformation, topology, and function in zirconium metal--organic frameworks},author={Yang, Haofan and Wang, Qianhui and Pham, Thang D. and Wang, Zhiwei and Xie, Haomiao and Xu, Yongjie and Formalik, Filip and Proserpio, Davide M. and Stern, Charlotte L. and Li, Alice and Krull, Xavier C. and Cooper, Andrew I. and Snurr, Randall Q. and Hupp, Joseph T.},journal={Journal of Materials Chemistry A},volume={14},number={29},pages={18627--18635},year={2026},doi={10.1039/d6ta02142e},}
2025
Implementation of Genetic Algorithms to Optimize Metal-Organic Frameworks for CO2 Capture
@article{pham_implementation_2025,title={Implementation of Genetic Algorithms to Optimize Metal-Organic Frameworks for CO2 Capture},author={Pham, Thang D. and Snurr, Randall Q.},journal={Langmuir},volume={41},number={7},pages={4585--4593},year={2025},publisher={American Chemical Society},doi={10.1021/acs.langmuir.4c04386},}
CoRE MOF DB: A curated experimental metal-organic framework database with machine-learned properties for integrated material-process screening
Guobin Zhao, Logan M. Brabson, Saumil Chheda, and 17 more authors
@article{zhao_core_2025,title={CoRE MOF DB: A curated experimental metal-organic framework database with machine-learned properties for integrated material-process screening},author={Zhao, Guobin and Brabson, Logan M. and Chheda, Saumil and Huang, Ju and Kim, Haewon and Liu, Kunhuan and Mochida, Kenji and Pham, Thang D. and Prerna and Terrones, Gianmarco G. and Yoon, Sunghyun and Zoubritzky, Lionel and Coudert, Fran{\c{c}}ois-Xavier and Haranczyk, Maciej and Kulik, Heather J. and Moosavi, Seyed Mohamad and Sholl, David S. and Siepmann, J. Ilja and Snurr, Randall Q. and Chung, Yongchul G.},journal={Matter},volume={8},number={6},year={2025},publisher={Elsevier},doi={10.1016/j.matt.2025.102140},}
2024
Predicting Partial Atomic Charges in Metal–Organic Frameworks: An Extension to Ionic MOFs
Thang D. Pham, Faramarz Joodaki, Filip Formalik, and 1 more author
@article{pham_predicting_2024,title={Predicting Partial Atomic Charges in Metal--Organic Frameworks: An Extension to Ionic MOFs},author={Pham, Thang D. and Joodaki, Faramarz and Formalik, Filip and Snurr, Randall Q.},journal={The Journal of Physical Chemistry C},volume={128},number={40},pages={17165--17174},year={2024},publisher={American Chemical Society},doi={10.1021/acs.jpcc.4c04879},}
Investigation of Anionic Metal–Organic Frameworks with Extra-Framework Cations for Room Temperature Hydrogen Storage
Thang D. Pham, Debabrata Sengupta, Omar K. Farha, and 1 more author
@article{pham_investigation_2024,title={Investigation of Anionic Metal--Organic Frameworks with Extra-Framework Cations for Room Temperature Hydrogen Storage},author={Pham, Thang D. and Sengupta, Debabrata and Farha, Omar K. and Snurr, Randall Q.},journal={Chemistry of Materials},volume={36},number={8},pages={3794--3802},year={2024},publisher={American Chemical Society},doi={10.1021/acs.chemmater.4c00126},}
2023
Rapid design of top-performing metal-organic frameworks with qualitative representations of building blocks
Yigitcan Comlek, Thang Duc Pham, Randall Q. Snurr, and 1 more author
@article{comlek2023rapid,title={Rapid design of top-performing metal-organic frameworks with qualitative representations of building blocks},author={Comlek, Yigitcan and Pham, Thang Duc and Snurr, Randall Q. and Chen, Wei},journal={npj Computational Materials},volume={9},number={1},pages={170},year={2023},publisher={Nature Publishing Group UK London},doi={10.1038/s41524-023-01125-1},}
2022
Dominance of heat transfer limitations in conventional sol-gel synthesis of LTA revealed by microcrystallization
Jacob C Crislip, Jim Vicens, Thang Pham, and 3 more authors
@article{crislip2022dominance,title={Dominance of heat transfer limitations in conventional sol-gel synthesis of LTA revealed by microcrystallization},author={Crislip, Jacob C and Vicens, Jim and Pham, Thang and Zhang, Yifan and Tompsett, Geoffrey and Teixeira, Andrew R},journal={Journal of Flow Chemistry},volume={12},number={4},pages={397--408},year={2022},publisher={Springer},doi={10.1007/s41981-022-00217-1},}
Revealing the structure of single cobalt sites in carbon nitride for photocatalytic CO2 reduction
Peipei Huang, Jiahao Huang, Junying Li, and 7 more authors
@article{huang2022revealing,title={Revealing the structure of single cobalt sites in carbon nitride for photocatalytic CO2 reduction},author={Huang, Peipei and Huang, Jiahao and Li, Junying and Pham, Thang Duc and Zhang, Lei and He, Jie and Brudvig, Gary W and Deskins, N Aaron and Frenkel, Anatoly I and Li, Gonghu},journal={The Journal of Physical Chemistry C},volume={126},number={20},pages={8596--8604},year={2022},publisher={ACS Publications},doi={10.1021/acs.jpcc.2c01216},}
Creating optimal pockets in a clathrochelate-based metal–organic framework for gas adsorption and separation: experimental and computational studies
Wei Gong, Yi Xie, Thang Duc Pham, and 8 more authors
@article{gong2022creating,title={Creating optimal pockets in a clathrochelate-based metal--organic framework for gas adsorption and separation: experimental and computational studies},author={Gong, Wei and Xie, Yi and Pham, Thang Duc and Shetty, Suchetha and Son, Florencia A and Idrees, Karam B and Chen, Zhijie and Xie, Haomiao and Liu, Yan and Snurr, Randall Q and others},journal={Journal of the American Chemical Society},volume={144},number={8},pages={3737--3745},year={2022},publisher={ACS Publications},doi={10.1021/jacs.2c00011},}
2020
Efficient method for modeling polarons using electronic structure methods
@article{pham2020efficient,title={Efficient method for modeling polarons using electronic structure methods},author={Pham, Thang Duc and Deskins, N Aaron},journal={Journal of Chemical Theory and Computation},volume={16},number={8},pages={5264--5278},year={2020},publisher={ACS Publications},doi={10.1021/acs.jctc.0c00374},}
2018
Quantifying support interactions and reactivity trends of single metal atom catalysts over TiO2
Satish Kumar Iyemperumal, Thang Duc Pham, Jack Bauer, and 1 more author
@article{iyemperumal2018quantifying,title={Quantifying support interactions and reactivity trends of single metal atom catalysts over TiO2},author={Iyemperumal, Satish Kumar and Pham, Thang Duc and Bauer, Jack and Deskins, N Aaron},journal={The Journal of Physical Chemistry C},volume={122},number={44},pages={25274--25289},year={2018},publisher={ACS Publications},doi={10.1021/acs.jpcc.8b05611},}
