Accurate Multiobjective Design in a Space of Millions of Transition Metal Complexes with Neural-Network-Driven Efficient Global Optimization by Jon Paul Janet, Sahasrajit Ramesh, Chenru Duan, Heather J. Kulik

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Uncertain of uncertainties? A comparison of uncertainty quantification metrics for chemical data sets by Maria H. Rasmussen, Chenru Duan, Heather J. Kulik, Jan H. Jensen

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Bridging the Homogeneous-Heterogeneous Divide: Modeling Spin for Reactivity in Single Atom Catalysis by Fang Liu, Tzuhsiung Yang, Jing Yang, Eve Xu, Akash Bajaj, Akash Bajaj, Heather J. Kulik

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Understanding the diversity of the metal-organic framework ecosystem by Seyed Mohamad Moosavi, Aditya Nandy, Kevin Maik Jablonka, Daniele Ongari, Jon Paul Janet, Peter G. Boyd, Yongjin Lee, Berend Smit, Heather J. Kulik

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Emergence of a proton exchange-based isomerization and lactonization mechanism in the plant coumarin synthase COSY by Colin Y. Kim, Andrew J. Mitchell, David W. Kastner, Claire E. Albright, Michael A. Gutierrez, Christopher M. Glinkerman, Heather J. Kulik, Jing-Ke Weng

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First-principles approaches for accurate predictions of nanostructured materials by Zhao, Qing,Ph. D.Massachusetts Institute of Technology.

Other Authors: “…Heather J. Kulik.…”
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Multiscale computational modeling of nanofluidic transport by Wang, Mengyi,S.M.Massachusetts Institute of Technology.

Other Authors: “…Heather J. Kulik.…”
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Experimental and theoretical investigation of indium phosphide quantum dot growth mechanisms by Xie, Lisi, Ph. D. Massachusetts Institute of Technology

Other Authors: “…Klavs F. Jensen and Heather J. Kulik.…”
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Mechanistic studies and design of supported transition metal complexes by Gani, Terry Zhi Hao.

Other Authors: “…Yuriy Román-Leshkov and Heather J. Kulik.…”
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