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Engineering in-plane anisotropy in 2D materials via surface-bound ligands

Tomoaki Sakurada, Woo Seok Lee, Yeongsu Cho, Rattapon Khamlue, Petcharaphorn Chatsiri, Nicholas Samulewicz, Tejas Deshpande, Annlin Su, Peter Müller, Tadashi Kawamoto, Shun Omagari, Martin Vacha, Watcharaphol Paritmongkol, Heather J. Kulik, William A. Tisdale

Breaking the Conversion-Selectivity Constraint in Methane Oxidation through Product Stability Control

J. Zhu, R. Zhu, Husain Adamji, M. S. Webber, B. Liu, Heather J. Kulik, Y. Román-Leshkov

Transparent Reporting for Agentic Catalysis Enabled by Artificial Intelligence (TRACE-AI): Community Guidelines and A Publication Checklists

H. Xin, J. R. Kitchin, N. López, N. M. Schweitzer, M. Abolhasani, N. Artrith, L. Árnadóttir, K. Choudhary, R. Ding, A. I. Frenkel, J. A. Gauthier, B. R. Goldsmith, A. B. Farimani, L. C. Grabow, G. T. K. K. Gunasooriya, G. Hu, T. R. Josephson, Heather J. Kulik, R. Kumar, T. Laino, H. Li, X.-Y. Li, W. Li, S. Linic, C. Liu, F. Liu, M. Liu, P. Ma, A. J. Medford, S. Mukhopadhyay, P. Ou, C. Paolucci, J. Peng, C. Phillips, M. D. Porosoff, L. Qi, A. S. Rosen, S. Sun, T. Szilvási, J. Voss, S. Wang, X. Wang, K. Winther, Q. Wu, D. Zhang, Z. Zhang

Beyond the Training Domain: Robust Generative Transition State Models for Unseen Chemistry

Samir Darouich, Jacob W. Toney, Weiliang Luo, Johannes Kästner, Mathias Niepert, Heather J. Kulik

pyEF: A Python Framework for QM and QM/MM Atom-Wise Electric Field Analysis

Melissa Manetsch, David Kastner, Yuriy Roman-Leshkov, Heather J. Kulik

Late-Stage Fluorosulfurylation using Sulfuryl Fluoride Bound within a Metal–Organic Framework

E. E. Stacy, P. L. Burch, J. Randrianandraina, M. A. Fontaine, M. C. Eaton, J. Kim, L. Aeindartehran, Akash K. Ball, M. I. Gonzalez, Heather J. Kulik, T. Runčevski, M. E. Abbasov, J.-H. Lee, P. J. Milner

Molecular Design of Electrically Conductive Two-Dimensional Polyaramids

Z. Wei, B. H. Kang, Changhwan Oh, A. Cheng, Y. Zhang, C. L. Ritt, S. Amirabadi, S. Yang, S. S. Garimella, H. Kang, Heather J. Kulik, M. S. Strano

Evaluating Large Language Models in Scientific Discovery

Zhangde Song, Jieyu Lu, Yuanqi Du, Botao Yu, Thomas M. Pruyn, Yue Huang, Kehan Guo, Xiuzhe Luo, Yuanhao Qu, Yi Qu, Yinkai Wang, Haorui Wang, Jeff Guo, Jingru Gan, Parshin Shojaee, Di Luo, Andres M Bran, Gen Li, Qiyuan Zhao, Shao-Xiong Lennon Luo, Yuxuan Zhang, Xiang Zou, Wanru Zhao, Yifan F. Zhang, Wucheng Zhang, Shunan Zheng, Saiyang Zhang, Sartaaj Takrim Khan, Mahyar Rajabi-Kochi, Samantha Paradi-Maropakis, Tony Baltoiu, Fengyu Xie, Tianyang Chen, Kexin Huang, Weiliang Luo, Meijing Fang, Xin Yang, Lixue Cheng, Jiajun He, Soha Hassoun, Xiangliang Zhang, Wei Wang, Chandan K. Reddy, Chao Zhang, Zhiling Zheng, Mengdi Wang, Le Cong, Carla P. Gomes, Chang-Yu Hsieh, Aditya Nandy, Philippe Schwaller, Heather J. Kulik, Haojun Jia, Huan Sun, Seyed Mohamad Moosavi, Chenru Duan

Diazirine-based crosslinking of amorphous organic iono-electronic conductors for thermo-chemical stability in electrochemical devices

H. Roh, S. Bagatella, Shuwen Yue, A. Seshadri, Changhwan Oh, C.E. Cunin, M. Cavallaro, M. Levi, Heather J. Kulik, Aristide Gumyusenge

Modeling Polymer Aging and Transport in Solvent Environments with Symbolic Regression

Matt Rivera, Heather J. Kulik, Zachary P. Smith