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

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First-principles transition-metal catalysis : efficient and accurate approaches for studying enzymatic systems by Kulik, Heather J

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Electronic Structure Origins of Surface-Dependent Growth in III–V Quantum Dots by Zhao, Qing, Kulik, Heather J.

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Molecular DFT+U: A Transferable, Low-Cost Approach to Eliminate Delocalization Error by Bajaj, Akash, Kulik, Heather J

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

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Artificial intelligence in computational materials science by Kulik, Heather J., Tiwary, Pratyush

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Towards quantifying the role of exact exchange in predictions of transition metal complex properties by Kulik, Heather J., Ioannidis, Efthymios Ioannis

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

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Evaluating Unexpectedly Short Non-covalent Distances in X-ray Crystal Structures of Proteins with Electronic Structure Analysis by Qi, Helena W., Kulik, Heather J.

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Uncovering Alternate Pathways to Nafion Membrane Degradation in Fuel Cells with First-Principles Modeling by Bajaj, Akash, Liu, Fang, Kulik, Heather J

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The Effect of Hartree-Fock Exchange on Scaling Relations and Reaction Energetics for C–H Activation Catalysts by Vennelakanti, Vyshnavi, Nandy, Aditya, Kulik, Heather J.

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Enumeration of de novo inorganic complexes for chemical discovery and machine learning by Gugler, Stefan, Janet, Jon Paul, Kulik, Heather J.

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Understanding the chemical bonding of ground and excited states of HfO and HfB with correlated wavefunction theory and density functional approximations by Ariyarathna, Isuru R, Duan, Chenru, Kulik, Heather J

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Data-Driven Approaches Can Overcome the Cost–Accuracy Trade-Off in Multireference Diagnostics by Duan, Chenru, Liu, Fang, Nandy, Aditya, Kulik, Heather J

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Semi-supervised Machine Learning Enables the Robust Detection of Multireference Character at Low Cost by Duan, Chenru, Liu, Fang, Nandy, Aditya, Kulik, Heather J

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Modeling the roles of rigidity and dopants in single-atom methane-to-methanol catalysts by Jia, Haojun, Nandy, Aditya, Liu, Mingjie, Kulik, Heather J.

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New Strategies for Direct Methane-to-Methanol Conversion from Active Learning Exploration of 16 Million Catalysts by Nandy, Aditya, Duan, Chenru, Goffinet, Conrad, Kulik, Heather J.

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Insights into the deviation from piecewise linearity in transition metal complexes from supervised machine learning models by Cytter, Yael, Nandy, Aditya, Duan, Chenru, Kulik, Heather J

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Accurate transition state generation with an object-aware equivariant elementary reaction diffusion model by Duan, Chenru, Du, Yuanqi, Jia, Haojun, Kulik, Heather J.

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When are two hydrogen bonds better than one? Accurate first-principles models explain the balance of hydrogen bond donors and acceptors found in proteins by Vennelakanti, Vyshnavi, Qi, Helena W, Mehmood, Rimsha, Kulik, Heather J

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