Kulik, Heather J. - Massachusetts Institute of Technology

个人简介

Heather J. Kulik is a Professor of Chemical Engineering and Chemistry at MIT. She received her B.E. in Chemical Engineering from Cooper Union in 2004 and her Ph.D. in Materials Science and Engineering from MIT in 2009. She completed postdocs at Lawrence Livermore (2010) and Stanford (2010−2013), prior to returning to MIT as a faculty member in 2013 and receiving tenure in 2021. She was promoted to the rank of Full Professor in 2024. Her work has been recognized by a Burroughs Wellcome Fund Career Award at the Scientific Interface (2012-2017), Office of Naval Research Young Investigator Award (2018), DARPA Young Faculty Award (2018), AAAS Marion Milligan Mason Award (2019-2020), NSF CAREER Award (2019), the ACS COMP Division OpenEye Award for Outstanding Junior Faculty in Computational Chemistry, the JPCB Lectureship (ACS PHYS), the DARPA Director’s Fellowship (2020), a Sloan Fellowship (2021), the AIChE CoMSEF Impact award (2023), and a TUM Hans Fischer Senior Fellowship (2023). Education PhD in Materials Science and Engineering, 2009 Massachusetts Institute of Technology BE in Chemical Engineering, 2004 The Cooper Union

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Heejung Roh, Dong-Ha Kim, Yeongsu Cho, Young-Moo Jo, Jesús A. del Alamo, Heather J. Kulik, Mircea Dinca, Aristide Gumyusenge. Robust Chemiresistive Behavior in Conductive Polymer/MOF Composites. Adv. Mater., 36, 2312382 (2024). Gianmarco Terrones, Shih-Peng Huang, Matt Rivera, Shuwen Yue, Alondra Hernandez, Heather J. Kulik. Metal−Organic Framework Stability in Water and Harsh Environments from Data-Driven Models Trained on the Diverse WS24 Data Set. J. Am. Chem. Soc., in press. Emily R. Wearing, Yu-Cheng Yeh, Gianmarco Terrones, Seren G. Parikh, Ilia Kevlishvili, Heather J. Kulik, Corinna S. Schindler. Visible light–mediated aza Paternò–Büchi reaction of acyclic oximes and alkenes to azetidines. Science, 384, 1468–1476 (2024). Ilia Kevlishvili, Roland St. Michel, Aaron Garrison, Jacob W. Toney, Husain Adamji, Haojun Jia, Yuriy Roman-Leshkov, Heather J. Kulik. Leveraging natural language processing to curate the tmCAT, tmPHOTO, tmBIO, and tmSCO datasets of functional transition metal complexes. Faraday Discuss., in press. Yunyan Sun, Ilia Kevlishvili, Tatiana B. Kouznetsova, Zach P. Burke, Stephen L. Craig, Heather J. Kulik, Jeffrey S. Moore. The tension-activated carbon–carbon bond. Chem, in press. C. Violet, Akash K. Ball, M. Heiranian, L. F. Villalobos, J. Zhang, B. Uralcan, Heather J. Kulik, A. Haji-Akbari, Menachem Elimelech. Designing membranes with specific binding sites for selective ion separations. Nature Water, in press. A. Herzog-Arbeitman, Ilia Kevlishvili, D. Sen, J. Lian, J. Chakraverty, S. Wang, Bradley D. Olsen, Heather J. Kulik, Stephen L. Craig, Jeremiah A. Johnson. Toughening polymer networks via chemo- and regioselective junction mechanochemistry. submitted. R. C. Diehl, R. S. Chorghade, Allison Keys, M. M. Alam, S. A. Early, A. E. Dugan, M. Krupkin, K. Ribbeck, Heather J. Kulik, L. L. Kiessling. A CH–π interaction is required for human galectin-3 function. in press. Rattapon Khamlue, Tomoaki Sakurada, Yeongsu Cho, Woo Seok Lee, Pimpan Leangtom, Michael G. Taylor, Worakit Naewtong, Pongsakun Sripetch, Busayakorn Na Ranong, Tossawat Autila, Thiti Rungseesumran, Jakrapong Kaewkhao, Taweesak Sudyodsuk, Atcha Kopwitthaya, Peter Müller, Vinich Promarak, Heather J. Kulik, William A. Tisdale, Watcharaphol Paritmongkol. Heterocyclic Modification Leading to Luminescent 0D Metal Organochalcogenide with Stable X-ray Scintillating Properties. Chem. Mater., 35, 5238–5249 (2024). David Kastner, Clorice Reinhardt, Husain Adamji, Melissa Manetsch, Yuriy Roman-Leshkov, Heather J. Kulik. Dynamic Charge Distribution as a Key Driver of Catalytic Reactivity in an Artificial Metalloenzyme. submitted. Clorice Reinhardt, Melissa Manetsch, Wanlu Li, Teresa Head-Gordon, Heather J. Kulik. Computational Screening of Putative Catalyst Transition Metal Complexes as Guests in a Ga₄L₆⁻¹² Nanocage. submitted. Vivian Zhang, Carrie Ou, Ilia Kevlishvili, Christina M. Hemmingsen, Joseph V. Accardo, Heather J. Kulik, Julia A. Kalow. Internal Catalysis in Dynamic Hydrogels with Associative Thioester Cross-links. ACS Macro Lett., 13, 621–626 (2024). Y. Du, Chenru Duan, A.M. Bran, A. Sotnikova, AY. Qu, Heather J. Kulik, A. Bosselut, J. Hu, P. Schwaller. Large Language Models are Catalyzing Chemistry Education. submitted. Ran Zhu, Husain Adamji, Zachariah Berkson, Jie Zhu, Ashley Head, Heather J. Kulik, Christophe Copéret, Yuriy Roman-Leshkov. Insights into the catalytic promotion of propylene self-metathesis over silica-supported molybdenum oxide using substituted olefins. submitted. Timothy Kench, Arielle Rahardjo, Gianmarco Terrones, Adinarayana Bellamkonda, Thomas E. Maher, Marko Storch, Heather J. Kulik, Ramon Vilar. A semi-automated, high-throughput approach for the synthesis and identification of highly photo-cytotoxic iridium complexes. Angew. Chemie., 63, e202401808 (2024). Chenru Duan, Guan-Horng Liu, Yuanqi Du, Tianrong Chen, Qiyuan Zhao, Haojun Jia, Carla P. Gomes, Evangelos A. Theodorou, Heather J. Kulik. React-OT: Optimal Transport for Generating Transition State in Chemical Reactions. submitted. Yunyan Sun, William H. Neary, Xiao Huang, Tatiana B. Kouznetsova, Tetsu Ouchi, Ilia Kevlishvili, Kecheng Wang, Yingying Chen, Heather J. Kulik, Stephen L. Craig, Jeffrey S. Moore. A Thermally Stable SO₂ Releasing Mechanophore: Facile Activation, Single-Event Spectroscopy, and Molecular Dynamic Simulations. J. Am. Chem. Soc., 146, 10943–10952 (2024). Yeongsu Cho, Heather J. Kulik. Improving Gas Adsorption Modeling for MOFs by Local Calibration of Hubbard U Parameters. J. Chem. Phys., 160, 154101 (2024). Yixin Hu, Liqi Wang, Ilia Kevlishvili, Shu Wang, Chun-Yun Chiou, Peyton Shieh, Yangju Lin, Heather J. Kulik, Jeremiah A. Johnson, Stephen L. Craig. Self-Amplified HF Release and Polymer Deconstruction Cascades Triggered by Mechanical Force. J. Am. Chem. Soc., 146, 10115–10123 (2024). David J. Lundberg, Christopher M. Brown, Eduard O. Bobylev, Nathan J. Oldenhuis, Yasmeen S. Alfaraj, Julia Zaho, Ilia Kevlishvili, Heather J. Kulik, Jeremiah A. Johnson. Nested Non-covalent Interactions Expand the Functions of Supramolecular Polymer Networks. Nat. Commun, in press. Herbert Wakefield IV, Sophia J. Melvin, Jennifer Jiang, Ilia Kevlishvili, Maxime A. Siegler, Stephen L. Craig, Heather J. Kulik, Rebekka S. Klausen. Angle-strained sila-cycloalkynes. Chem. Commun., 60, 4842–4845 (2024). Sangeeta Rajpurohit, Vyshnavi Vennelakanti, Heather J. Kulik. Improving Predictions of Spin-Crossover Complex Properties through DFT Calculations with a Local Hybrid Functional. submitted. Vyshnavi Vennelakanti, Mugyeom Jeon, Heather J. Kulik. How Do Differences in Electronic Structure Affect the Use of Vanadium Intermediates as Mimics in Nonheme Iron Hydroxylases?. Inorg. Chem., 63, 4997–5011 (2024). Cody H. Ng, Scott L. Kim, Ilia Kevlishvili, Gianmarco Terrones, Emily R. Wearing, Heather J. Kulik, Corinna S. Schindler. Visible-Light-Mediated Macrocyclization for the Formation of Azetine-Based Dimers. ACS Catalysis, 14, 4175–4185 (2024). Michael P. Torrens-Spence, Jason O. Matos, Tianjie Li, David Kastner, Colin Y. Kim, Ziqi Wang, Christopher M. Glinkerman, Jennifer Sherk, Heather J. Kulik, Yi Wang, Jing-Ke Weng. Mechanistic basis for the emergence of EPS1 as a catalyst in salicylic acid biosynthesis of Brassicaceae. submitted. Freya Edholm, Aditya Nandy, Clorice Reinhardt, David Kastner, Heather J. Kulik. Protein3D: Enabling analysis and extraction of metal-containing sites from the Protein Data Bank with molSimplify. J. Comput. Chem., 45, 352–361 (2024). Husain Adamji, Ilia Kevlishvili, Aditya Nandy, Yuriy Roman-Leshkov, Heather J. Kulik. Large-scale Comparison of Fe and Ru Polyolefin C–H Activation Catalysts. J. Catal., 431, 115631 (2024). Haojun Jia, Chenru Duan, Ilia Kevlishvili, Aditya Nandy, Mingjie Liu, Heather J. Kulik. Computational Discovery of Codoped Single-Atom Catalysts for Methane-to-Methanol Conversion. ACS Catalysis, 14, 2992–3005 (2024). Tristan Pitt, Haojun Jia, Tyler Azbell, Mary Zick, Aditya Nandy, Heather J. Kulik, Phillip Milner. Benchmarking Nitrous Oxide Adsorption and Activation in Metal-Organic Frameworks Bearing Coordinatively Unsaturated Metal Centers. J. Mater. Chem. C, 12, 3164–3174 (2024). Vyshnavi Vennelakanti, Irem B. Kilic, Gianmarco Terrones, Chenru Duan, Heather J. Kulik. Machine Learning Prediction of the Experimental Transition Temperature of Fe(II) Spin-Crossover Complexes. J. Phys. Chem. A, 128, 204–216 (2024). Heather J. Kulik. Section Introduction: Molecular Interactions and Catalysis. in Comprehensive Computational Chemistry, eds. Russell Boyd and M. Yanez, 4, 449–453 (2024). Maria H. Rasmussen, Chenru Duan, Heather J. Kulik, Jan Halborg Jensen. Uncertain of uncertainties? A comparison of uncertainty quantification metrics for chemical data sets. J. Cheminform., 15, 121 (2023). Chenru Duan, Yuanqi Du, Haojun Jia, Heather J. Kulik. Accurate transition state generation with an object-aware equivariant elementary reaction diffusion model. Nature Computational Science, 3, 1045–1055 (2023). Ilia Kevlishvili, Chenru Duan, Heather J. Kulik. Classification of Hemilabile Ligands Using Machine Learning. J. Phys. Chem. Lett., 14, 11100–11109 (2023). Shuwen Yue, Aditya Nandy, Heather J. Kulik. Discovering Molecular Coordination Environment Trends for Selective Ion Binding to Molecular Complexes Using Machine Learning. J. Phys. Chem. B, 127, 10592–10600 (2023). Vyshnavi Vennelakanti, Grace Li, Heather J. Kulik. Why Nonheme Iron Halogenases Do Not Fluorinate C–H Bonds: A Computational Investigation. Inorg. Chem., 62, 19758–19770 (2023). Julia Zhao, Eduard O. Bobylev, David J. Lundberg, Nathan J. Oldenhuis, Heng Wang, Ilia Kevlishvili, Stephen L. Craig, Heather J. Kulik, Xiaopeng Li, Jeremiah A. Johnson. Polymer Networks with Cubic, Mixed Pd(II) and Pt(II) M₆L₁₂ Metal–Organic Cage Junctions: Synthesis and Stress Relaxation Behavior. J. Am. Chem. Soc., 45, 21879–21885 (2023). Isuru Ariyarathna, Yeongsu Cho, Chenru Duan, Heather J. Kulik. Gas-Phase and Solid-State Electronic Structure Analysis and DFT Benchmarking of HfCO. Phys. Chem. Chem. Phys., 25, 26632–26639 (2023). Patricia N. Johnson, Yunxin Yao, Xiao Huang, Ilia Kevlishvili, Stephen Schrettl, Christoph Weder, Heather J. Kulik, Stephen L. Craig. Metal Identity Effects in the Fracture Behavior of Coordinatively Crosslinked Elastomers. Polymer, 285, 126337 (2023). Kelsie E. Wentz, Yunxin Yao, Ilia Kevlishvili, Tatiana B. Kouznetsova, Braden A. Mediavilla, Heather J. Kulik, Stephen L. Craig, Rebekka S. Klausen. Systematic Investigation of Silicon Substitution on Single Macromolecule Mechanics. Macromolecules, 56, 6776–6782 (2023). Vivian Zhang, Joseph V. Accardo, Ilia Kevlishvili, Eliot F. Woods, Steven J. Chapman, Christopher T. Eckdahl, Heather J. Kulik, Julia A. Kalow. Tailoring Dynamic Hydrogels by Controlling Associative Exchange Rates. Chem, 9, 2298–2317 (2023). Xin He, Tzuhsiung Yang, Andrei Iliescu, Maxx Arguilla, Tianyang Chen, Heather J. Kulik, Mircea Dinca. Reversible O–O Bond Scission and O₂ Evolution at MOF-supported Tetramanganese Clusters. J. Am. Chem. Soc., 145, 16872–16878 (2023). Heejung Roh, Shuwen Yue, Hang Hu, Ke Chen, Heather J. Kulik, Aristide Gumyusenge. Unraveling Polymer–Ion Interactions in Electrochromic Polymers for their Implementation in Organic Electrochemical Synaptic Devices. Adv. Funct. Mater., 2304893 (2023). Aditya Nandy, Michael G. Taylor, Heather J. Kulik. Identifying Underexplored and Untapped Regions in the Chemical Space of Transition Metal Complexes. J. Phys. Chem. Lett., 14, 5798-5804 (2023). Husain Adamji, Aditya Nandy, Ilia Kevlishvili, Yuriy Roman-Leshkov, Heather J. Kulik. Computational Discovery of Stable Metal-Organic Frameworks for Methane-to-Methanol Catalysis. J. Am. Chem. Soc., 145, 14365–14378 (2023). Vyshnavi Vennelakanti, Michael G. Taylor, Heather J. Kulik. Assessing the Performance of Approximate Density Functional Theory on 95 Experimentally Characterized Fe(II) Spin Crossover Complexes. J. Chem. Phys., 159, 024120 (2023). Gianmarco Terrones, Y. Chen, A. Datar, L.-C. Lin, Heather J. Kulik, Y. G. Chung. SESAMI APP: An Accessible Interface for Surface Area Calculation of Materials from Adsorption Isotherms. J. Open Source Softw., 8, 5429 (2023). Herbert Wakefield IV, Ilia Kevlishvili, Kelsie E. Wentz, Yunxin Yao, Tatiana B. Kouznetsova, Sophia J. Melvin, Em G. Ambrosius, Abraham Herzog-Arbeitman, Maxime A. Siegler, Jeremiah A. Johnson, Stephen L. Craig, Heather J. Kulik, Rebekka S. Klausen. Synthesis and Ring-opening Metathesis Polymerization of a Strained trans-Silacycloheptene and Single Molecule Mechanics of its Polymer. J. Am. Chem. Soc., 145, 10187-10196 (2023). Aditya Nandy, Shuwen Yue, Changhwan Oh, Chenru Duan, Gianmarco Terrones, Yongchul G Chung, Heather J. Kulik. A Database of Ultrastable MOFs Reassembled from Stable Fragments with Machine Learning Models. Matter, 6, 1585-1603 (2023). Tomoaki Sakurada, Yeongsu Cho, Watcharaphol Paritmongkol, Woo Seok Lee, Ruomeng Wan, Annlin Su, Wenbi Shcherbakov-Wu, Peter Müller, Heather J. Kulik, William A. Tisdale. 1D Hybrid Semiconductor Silver 2,6-Difluorophenylselenolate. J. Am. Chem. Soc., 145, 5183-5190 (2023). David Kastner, Aditya Nandy, Rimsha Mehmood, Heather J. Kulik. Mechanistic Insights Into Substrate Positioning Across Non-heme Fe(II)/Alpha-Ketoglutarate-Dependent Halogenases and Hydroxylases. ACS Catal., 13, 2489-2501 (2023). Colin Y. Kim, Andrew J. Mitchell, David Kastner, Claire E. Albright, Michael Gutierrez, Christopher M. Glinkerman, Heather J. Kulik, Jing-Ke Weng. Emergence of a Proton Exchange-Based Isomerization and Lactonization Mechanism in the Plant Coumarin Synthase COSY. Nat. Commun., 14, 597 (2023). Chenru Duan, Aditya Nandy, Ralf Meyer, Naveen Arunachalam, Heather J. Kulik. A Transferable Recommender Approach for Selecting the Best Density Functional Approximations in Chemical Discovery. Nat. Comput. Sci., 3, 38-47 (2023). Keith E. L. Husted, Christopher M. Brown, Peyton Shieh, Ilia Kevlishvili, Samantha L. Kristufek, Hadiqa Zafar, Joseph V. Accardo, Julian C. Cooper, Rebekka S. Klausen, Heather J. Kulik, Jeffrey S. Moore, Nancy R. Sottos, Julia A. Kalow, Jeremiah A. Johnson. Remolding and Deconstruction of Industrial Thermosets via Carboxylic Acid-Catalyzed Bifunctional Silyl Ether Exchange. J. Am. Chem. Soc., 145, 1916-1923 (2023). Yael Cytter, Aditya Nandy, Chenru Duan, Heather J. Kulik. Insights into the deviation from piecewise linearity in transition metal complexes from supervised machine learning models. Phys. Chem. Chem. Phys., 25, 8103-8116 (2023). Yeongsu Cho, Aditya Nandy, Chenru Duan, Heather J. Kulik. DFT-based Multireference Diagnostics in the Solid State: Application to Metal-organic Frameworks. J. Chem. Theory Comput., 19, 190-197 (2023). Gianmarco Terrones, Chenru Duan, Aditya Nandy, Heather J. Kulik. Low-cost machine learning prediction of excited state properties of iridium-centered phosphors. Chem. Sci., 14, 1419-1433 (2023). Chenru Duan, Aditya Nandy, Gianmarco Terrones, David Kastner, Heather J. Kulik. Active Learning Exploration of Transition Metal Complexes to Discover Method-Insensitive and Synthetically Accessible Chromophores. JACS Au, 3, 391-401 (2023). Narayana Aluru, Fikret Aydin, Martin Z. Bazant, Daniel Blankschtein, Alexandra H. Brozena, J. Pedro de Souza, Menachem Elimelech, Samuel Faucher, John T. Fourkas, Volodymyr B. Koman, Matthias Kuehne, Heather J. Kulik, Hao-Kun Li, Zhongwu Li, Arun Majumdar, Joel Martis, Rahul Prasanna Misra, Aleksandr Noy, Tuan Anh Pham, Haoran Qu, Archith Rayabharam, Mark A. Reed, Cody L. Ritt, Zuzanna Siwy, Michael S. Strano, Yuhuang Wang, Cheng Zhan, Ze Zhang. Fluids and Electrolytes under Confinement in Single-Digit Nanopores. Chem. Rev., 123 2737-2831 (2023). Shuwen Yue, Changhwan Oh, Aditya Nandy, Gianmarco Terrones, Heather J. Kulik. Effects of MOF Linker Rotation and Functionalization on Methane Uptake and Diffusion. Mol. Sys. Des. Eng., 8, 527-537 (2023). Woo Seok Lee, Yeongsu Cho, Eric R. Powers, Watcharaphol Paritmongkol, Tomoaki Sakurada, Heather J. Kulik, William A. Tisdale. Light Emission in 2D Silver Phenylchalcogenolates. ACS Nano, 16, 20318-20328 (2022). Naveen Arunachalam, Stefan Gugler, Michael G. Taylor, Chenru Duan, Aditya Nandy, Jon Paul Janet, Ralf Meyer, Jonas Oldenstaedt, Daniel B. K. Chu, Heather J. Kulik. Ligand Additivity Relationships Enable Efficient Exploration of Transition Metal Chemical Space. J. Chem. Phys., 157, 184112 (2022). Sunggyu Lee, Ilia Kevlishvili, Heather J. Kulik, Hee-Tak Kim, Yongchul G. Chung, Dong-Yeun Koh. Highly Efficient Bromine Capture and Storage Using N-containing Porous Organic Cages. J. Mater. Chem. A, 10, 24802-24812 (2022). Natalie H. Chan, Christian A. Gomez, Vyshnavi Vennelakanti, Qian Du, Heather J. Kulik, Jared C. Lewis. Non-Native Anionic Ligand Binding and Reactivity in Engineered Variants of the Fe(II)- and α-Ketoglutarate-Dependent Oxygenase, SadA. Inorg. Chem., 61, 14477-14485 (2022). Adam H Steeves, Heather J. Kulik. Insights into the Stability of Engineered Mini-Proteins from Their Dynamic Electronic Properties. Electron. Struct., 4, 034005 (2022). Daniel H. Ess, Kim E. Jelfs, Heather J. Kulik. Chemical Design by Artificial Intelligence. J. Chem. Phys., 157, 120401, (2022). Aditya Nandy, Husain Adamji, David Kastner, Vyshnavi Vennelakanti, Azadeh Nazemi, Mingjie Liu, Heather J. Kulik. Using Computational Chemistry to Reveal Nature's Blueprints for Single-Site Catalysis of C–H Activation. ACS Catal., 12, 9281–9306 (2022). Christopher M. Brown, David J. Lundberg, Jessica R. Lamb, Ilia Kevlishvili, Denise Kleinschmidt, Yasmeen S. Alfaraj, Heather J. Kulik, Maria Francesca Ottaviani, Nathan J. Oldenhuis, Jeremiah A. Johnson. Endohedrally Functionalized Metal–Organic Cage-Cross-Linked Polymer Gels as Modular Heterogeneous Catalysts. J. Am. Chem. Soc., 144, 13276–13284 (2022). Beverly Fu, Azadeh Nazemi, Benjamin J. Levin, Zhongyue Yang, Heather J. Kulik, Emily P. Balskus. Mechanistic Studies of a Skatole-Forming Glycyl Radical Enzyme Suggest Reaction Initiation via Hydrogen Atom Transfer. J. Am. Chem. Soc., 144, 11110–11119 (2022). Chenru Duan, Aditya Nandy, Husain Adamji, Yuriy Roman-Leshkov, Heather J. Kulik. Machine learning models predict calculation outcomes with the transferability necessary for computational catalysis. J. Chem. Theory Comput., 18, 4282–4292 (2022). Chenru Duan, Adriana J. Ladera, Julian C.-L. Liu, Michael G. Taylor, Isuru Ariyarathna, Heather J. Kulik. Exploiting Ligand Additivity for Transferable Machine Learning of Multireference Character Across Known Transition Metal Complex Ligands. J. Chem. Theory Comput., 18, 4836–4845 (2022). Heather J. Kulik, Thomas Hammerschmidt, Jonathan Schmidt, Silvana Botti, Miguel A. L. Marques, Mario Boley, Matthias Scheffler, Milica Todorović, Patrick Rinke, Corey Oses, Andriy Smolyanyuk, Stefano Curtarolo, Alexandre Tkatchenko, Albert Bartok, Sergei Manzhos, Manabu Ihara, Tucker Carrington, Jörg Behler, Olexandr Isayev, Max Veit, Andrea Grisafi, Jigyasa Nigam, Michele Ceriotti, Kristoff T Schütt, Julia Westermayr, Michael Gastegger, Reinhard Maurer, Bhupalee Kalita, Kieron Burke, Ryo Nagai, Ryosuke Akashi, Osamu Sugino, Jan Hermann, Frank Noé, Sebastiano Pilati, Claudia Draxl, Martin Kuban, Santiago Rigamonti, Markus Scheidgen, Marco Esters, David Hicks, Cormac Toher, Prasanna Balachandran, Isaac Tamblyn, Stephen Whitelam, Colin Bellinger, Luca M. Ghiringhelli. Roadmap on Machine Learning in Electronic Structure. Electron. Struct., 4, 023004 (2022). Azadeh Nazemi, Adam H. Steeves, David Kastner, Heather J. Kulik. Influence of the Greater Protein Environment on the Electrostatic Potential in Metalloenzyme Active Sites: The Case of Formate Dehydrogenase. The Journal of Physical Chemistry B, 126, 4069–4079 (2022). Heather J. Kulik. What's Left for a Computational Chemist To Do in the Age of Machine Learning?. Israel J. Chem., 62, e202100016 (2022). Isuru Ariyarathna, Chenru Duan, Heather J. Kulik. Understanding the chemical bonding of ground and excited states of HfO and HfB with correlated wavefunction theory and density functional approximations. J. Chem. Phys., 156, 184113 (2022). Vyshnavi Vennelakanti, Aditya Nandy, Heather J. Kulik. The Effect of Hartree-Fock Exchange on Scaling Relations and Reaction Energetics for C–H Activation Catalysts. Top. Catal., 65, 296-311 (2022). Daniel R. Harper, Aditya Nandy, Naveen Arunachalam, Chenru Duan, Jon Paul Janet, Heather J. Kulik. Representations and Strategies for Transferable Machine Learning Improve Model Performance in Chemical Discovery. J. Chem. Phys., 156, 074101 (2022). Rimsha Mehmood, Heather J. Kulik. Quantum-Mechanical/Molecular-Mechanical (QM/MM) Simulations for Understanding Enzyme Dynamics. Enzyme Engineering: Methods and Protocols, 227-248 (2022). Antonio Del Rio Flores, David Kastner, Y. Du, Maanasa Narayanamoorthy, Y. Shen, Wenlong Cai, Vyshnavi Vennelakanti, N. A. Zill, L. B. Dell, Heather J. Kulik, Wenjun Zhang. Probing the mechanism of isonitrile formation by a non-heme iron(II)-dependent oxidase/decarboxylase. J. Am. Chem. Soc., 144, 5893-5901 (2022). Aditya Nandy, Chenru Duan, Conrad Goffinet, Heather J. Kulik. New Strategies for Direct Methane-to-Methanol Conversion from Active Learning Exploration of 16 Million Catalysts. JACS Au, 2, 1200-1213 (2022). Akash Bajaj, Chenru Duan, Aditya Nandy, Michael G Taylor, Heather J. Kulik. Molecular orbital projectors in non-empirical jmDFT recover exact conditions in transition-metal chemistry. J. Chem. Phys., 156 184112 (2022). Aditya Nandy, Gianmarco Terrones, Naveen Arunachalam, Chenru Duan, David Kastner, Heather J. Kulik. MOFSimplify, machine learning models with extracted stability data of three thousand metal–organic frameworks. Sci. Data, 9, 74 (2022). Haojun Jia, Aditya Nandy, Mingjie Liu, Heather J. Kulik. Modeling the roles of rigidity and dopants in single-atom methane-to-methanol catalysts. J. Mater. Chem. A, 10, 6193-6203 (2022). Cody L. Ritt, Mingjie Liu, Tuan Anh Pham, Razi Epsztein, Heather J. Kulik, Menachem Elimelech. Machine Learning Reveals Key Ion Selectivity Mechanisms in Polymeric Membranes. Sci. Adv., 8, eabl5771 (2022). Chenru Duan, Aditya Nandy, Heather J. Kulik. Machine Learning for the Discovery, Design, and Engineering of Materials. Annu. Rev. Chem. Biomol. Eng., 13, 18.1-18.25 (2022). Yael Cytter, Aditya Nandy, Akash Bajaj, Heather J. Kulik. Ligand Additivity and Divergent Trends in Two Types of Delocalization Errors from Approximate Density Functional Theory. J. Phys. Chem. Lett., 13, 4549-4555 (2022). Mingjie Liu, Azadeh Nazemi, Michael G. Taylor, Aditya Nandy, Chenru Duan, Adam H. Steeves, Heather J. Kulik. Large-scale Screening Reveals Geometric Structure Matters More than Electronic Structure in Bioinspired Catalyst Design of Formate Dehydrogenase Mimics. ACS Catal., 12, 383-396 (2022). Yuwen Zeng, Pavlo Gordiichuk, Takeo Ichihara, Ge Zhang, Xun Gong, Sandoz-Rosado Emil, Eric D. Wetzel, Jason Tresback, Jing Yang, Zhongyue Yang, Daichi Kozawa, Matthias Kuehne, Pingwei Liu, Albert Tianxiang Liu, Jingfan Yang, Heather J. Kulik, Michael S. Strano. Irreversible synthesis of an ultrastrong two-dimensional polymeric material. Nature, 602, 91-95 (2022). Vyshnavi Vennelakanti, Azadeh Nazemi, Rimsha Mehmood, Adam H. Steeves, Heather J. Kulik. Harder, better, faster, stronger: large-scale QM and QM/MM for predictive modeling in enzymes and proteins. Curr. Opin. Struct. Biol., 72, 9-17 (2022). Akash Bajaj, Heather J. Kulik. Eliminating Delocalization Error to Improve Heterogeneous Catalysis Predictions with Molecular DFT+U. J. Chem. Theory Comput., 18, 1142-1155 (2022). Chenru Duan, Daniel B. K. Chu, Aditya Nandy, Heather J. Kulik. Detection of multi-reference character imbalances enables a transfer learning approach for chemical discovery with coupled cluster accuracy at DFT cost. Chem. Sci., 13, 4962-4971 (2022). Daniel R. Harper, Heather J. Kulik. Computational Scaling Relationships Predict Experimental Activity and Rate Limiting Behavior in Homogenous Water Oxidation. Inorg. Chem., 61, 2186-2197 (2022). Zhongyue Yang, Natalia Hajlasz, Heather J. Kulik. Computational Modeling of Conformer Stability in Benenodin-1, a Thermally Actuated Lasso Peptide Switch. J. Phys. Chem. B, 126, 3398-3406 (2022). Aditya Nandy, Chenru Duan, Heather J. Kulik. Audacity of huge: overcoming challenges of data scarcity and data quality for machine learning in computational materials discovery. Curr. Opin. Chem. Eng., 36, 100778 (2022). Vyshnavi Vennelakanti, Rimsha Mehmood, Heather J. Kulik. Are Vanadium Intermediates Suitable Mimics in Non-Heme Iron Enzymes? An Electronic Structure Analysis. ACS Catal., 12, 5489-5501 (2022).

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