Using Machine Learning and Data Mining to Leverage Community Knowledge for the Engineering of Stable Metal–Organic Frameworks von Nandy, Aditya, Duan, Chenru, Kulik, Heather J

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Perspective: Treating electron over-delocalization with the DFT+U method von Kulik, Heather J

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Resolving Transition Metal Chemical Space: Feature Selection for Machine Learning and Structure–Property Relationships von Janet, Jon Paul, Kulik, Heather J

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Predicting electronic structure properties of transition metal complexes with neural networks von Janet, Jon Paul, Kulik, Heather J

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Large-scale QM/MM free energy simulations of enzyme catalysis reveal the influence of charge transfer von Kulik, Heather J

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A quantitative uncertainty metric controls error in neural network-driven chemical discovery von Janet, Jon Paul, Duan, Chenru, Yang, Tzuhsiung, Nandy, Aditya, Kulik, Heather J

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Computational Discovery of Transition-metal Complexes: From High-throughput Screening to Machine Learning von Nandy, Aditya, Duan, Chenru, Taylor, Michael G, Liu, Fang, Steeves, Adam H, Kulik, Heather J

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

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Strategies and Software for Machine Learning Accelerated Discovery in Transition Metal Chemistry von Nandy, Aditya, Duan, Chenru, Janet, Jon Paul, Gugler, Stefan, Kulik, Heather J

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Making machine learning a useful tool in the accelerated discovery of transition metal complexes von Kulik, Heather J.

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Accelerating Chemical Discovery with Machine Learning: Simulated Evolution of Spin Crossover Complexes with an Artificial Neural Network von Janet, Jon Paul, Chan, Lydia, Kulik, Heather J

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Rapid Detection of Strong Correlation with Machine Learning for Transition-Metal Complex High-Throughput Screening von Liu, Fang, Duan, Chenru, Kulik, Heather J

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Systematic Quantum Mechanical Region Determination in QM/MM Simulation von Karelina, Maria, Kulik, Heather J

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Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U von Zhao, Qing, Kulik, Heather J

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Both Configuration and QM Region Size Matter: Zinc Stability in QM/MM Models of DNA Methyltransferase von Mehmood, Rimsha, Kulik, Heather J

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Discovering Molecular Coordination Environment Trends for Selective Ion Binding to Molecular Complexes Using Machine Learning von Yue, Shuwen, Nandy, Aditya, Kulik, Heather J.

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Why Conventional Design Rules for C–H Activation Fail for Open-Shell Transition-Metal Catalysts von Nandy, Aditya, Kulik, Heather J

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Improving Predictions of Spin-Crossover Complex Properties through DFT Calculations with a Local Hybrid Functional von Rajpurohit, Sangeeta, Vennelakanti, Vyshnavi, Kulik, Heather J.

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Improving gas adsorption modeling for MOFs by local calibration of Hubbard U parameters von Cho, Yeongsu, Kulik, Heather J.

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Stable Surfaces That Bind Too Tightly: Can Range-Separated Hybrids or DFT+U Improve Paradoxical Descriptions of Surface Chemistry? von Zhao, Qing, Kulik, Heather J

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