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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

Anhydrous Methane Oxidation to Dimethyl Ether over One-Pot Cu-CHA to Overcome the Conversion–Selectivity Constraint

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

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

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

T. Sakurada, W.S. Lee, Yeongsu Cho, R. Khamlue, P. Chatsiri, N. Samulewicz, T. Deshpande, A. Su, P. Müller, T. Kawamoto, S. Omagari, M. Vacha, W. Paritmongkol, Heather J. Kulik, W.A. Tisdale

Modeling Polymer Aging and Transport in Solvent Environments with Symbolic Regression

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

QuantumPDB: A Workflow for High-Throughput Quantum Cluster Model Generation from Protein Structures

David Kastner, Weiliang Luo, Wilson Ho, Clorice Reinhardt, Allison Keys, Heather J. Kulik