Heather J Kulik

ORCID

Publication Activity (10 Years)

Years Active: 2016-2024
Publications (10 Years): 128

Top Venues

Journal of the American Chemical Society

Journal of chemical theory and computation

The journal of physical chemistry letters

Nature communications

This page only lists publications with an associated author ORCID identifier.

Publications

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? Inorganic chemistry (2024)
Herbert Wakefield, Sophia J Melvin, Jennifer Jiang, Ilia Kevlishvili, Maxime A Siegler, Stephen L Craig, Heather J Kulik, Rebekka S Klausen
Angle-strained sila-cycloalkynes. Chemical communications (Cambridge, England) 60 (36) (2024)
Timothy Kench, Arielle Rahardjo, Gianmarco G 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. Angewandte Chemie (International ed. in English) (2024)
Emily R Wearing, Yu-Cheng Yeh, Gianmarco G 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 (New York, N.Y.) 384 (6703) (2024)
Ilia Kevlishvili, Roland G St Michel, Aaron G Garrison, Jacob W Toney, Husain Adamji, Hao-Jun 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 discussions (2024)
Yixin Hu, Liqi Wang, Ilia Kevlishvili, Shu Wang, Chun-Yu 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. Journal of the American Chemical Society 146 (14) (2024)
Gianmarco G Terrones, Shih-Peng Huang, Matthew P 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. Journal of the American Chemical Society (2024)
Timothy Kench, Arielle Rahardjo, Gianmarco G 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. Angewandte Chemie (International ed. in English) 63 (18) (2024)
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 letters 13 (5) (2024)
Clorice R Reinhardt, Melissa T Manetsch, Wan-Lu Li, Yuriy Roman-Leshkov, Teresa Head-Gordon, Heather J Kulik
Computational Screening of Putative Catalyst Transition Metal Complexes as Guests in a Ga 4 L 6 12- Nanocage. Inorganic chemistry 63 (31) (2024)
Timothy Kench, Arielle Rahardjo, Gianmarco G 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. Angewandte Chemie (International ed. in English) 63 (18) (2024)
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? Inorganic chemistry 63 (11) (2024)
Roger C Diehl, Rajeev S Chorghade, Allison M Keys, Mohammad Murshid Alam, Stephen A Early, Amanda E Dugan, Miri Krupkin, Katharina Ribbeck, Heather J Kulik, Laura L Kiessling
CH-π Interactions Are Required for Human Galectin-3 Function. JACS Au 4 (8) (2024)
Yixin Hu, Liqi Wang, Ilia Kevlishvili, Shu Wang, Chun-Yu 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. Journal of the American Chemical Society (2024)
Timothy Kench, Arielle Rahardjo, Gianmarco G 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. Angewandte Chemie (International ed. in English) 63 (18) (2024)
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? Inorganic chemistry 63 (11) (2024)
Herbert Wakefield, Sophia J Melvin, Jennifer Jiang, Ilia Kevlishvili, Maxime A Siegler, Stephen L Craig, Heather J Kulik, Rebekka S Klausen
Angle-strained sila-cycloalkynes. Chemical communications (Cambridge, England) (2024)
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 letters 13 (5) (2024)
David J Lundberg, Christopher M Brown, Eduard O Bobylev, Nathan J Oldenhuis, Yasmeen S Alfaraj, Julia Zhao, Ilia Kevlishvili, Heather J Kulik, Jeremiah A Johnson
Nested non-covalent interactions expand the functions of supramolecular polymer networks. Nature communications 15 (1) (2024)
Yunyan Sun, Kecheng Wang, Xiao Huang, Shixuan Wei, Enrique Contreras, Prashant K Jain, Luis M Campos, Heather J Kulik, Jeffrey S Moore
Caged AIEgens: Multicolor and White Emission Triggered by Mechanical Activation. Journal of the American Chemical Society (2024)
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 letters 13 (5) (2024)
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 letters (2024)
Yunyan Sun, William J 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 SO 2 -Releasing Mechanophore: Facile Activation, Single-Event Spectroscopy, and Molecular Dynamic Simulations. Journal of the American Chemical Society 146 (15) (2024)
Clorice R Reinhardt, Melissa T Manetsch, Wan-Lu Li, Yuriy Roman-Leshkov, Teresa Head-Gordon, Heather J Kulik
Computational Screening of Putative Catalyst Transition Metal Complexes as Guests in a Ga 4 L 6 12- Nanocage. Inorganic chemistry (2024)
David J Lundberg, Christopher M Brown, Eduard O Bobylev, Nathan J Oldenhuis, Yasmeen S Alfaraj, Julia Zhao, Ilia Kevlishvili, Heather J Kulik, Jeremiah A Johnson
Nested non-covalent interactions expand the functions of supramolecular polymer networks. Nature communications 15 (1) (2024)
Yunyan Sun, William J 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 SO 2 -Releasing Mechanophore: Facile Activation, Single-Event Spectroscopy, and Molecular Dynamic Simulations. Journal of the American Chemical Society (2024)
Herbert Wakefield, Sophia J Melvin, Jennifer Jiang, Ilia Kevlishvili, Maxime A Siegler, Stephen L Craig, Heather J Kulik, Rebekka S Klausen
Angle-strained sila-cycloalkynes. Chemical communications (Cambridge, England) 60 (36) (2024)
Gianmarco G Terrones, Shih-Peng Huang, Matthew P 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. Journal of the American Chemical Society 146 (29) (2024)
David J Lundberg, Christopher M Brown, Eduard O Bobylev, Nathan J Oldenhuis, Yasmeen S Alfaraj, Julia Zhao, Ilia Kevlishvili, Heather J Kulik, Jeremiah A Johnson
Nested non-covalent interactions expand the functions of supramolecular polymer networks. Nature communications 15 (1) (2024)
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 letters 13 (5) (2024)
Herbert Wakefield, Sophia J Melvin, Jennifer Jiang, Ilia Kevlishvili, Maxime A Siegler, Stephen L Craig, Heather J Kulik, Rebekka S Klausen
Angle-strained sila-cycloalkynes. Chemical communications (Cambridge, England) 60 (36) (2024)
Vyshnavi Vennelakanti, Irem B Kilic, Gianmarco G Terrones, Chenru Duan, Heather J Kulik
Machine Learning Prediction of the Experimental Transition Temperature of Fe(II) Spin-Crossover Complexes. The journal of physical chemistry. A 128 (1) (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. Journal of the American Chemical Society 145 (3) (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 (12) (2023)
Narayana R 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 Kühne, Heather J Kulik, Hao-Kun Li, Yuhao 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, Eric Schwegler, Zuzanna S Siwy, Michael S Strano, YuHuang Wang, Yun-Chiao Yao, Cheng Zhan, Ze Zhang
Fluids and Electrolytes under Confinement in Single-Digit Nanopores. Chemical reviews 123 (6) (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) M 6 L 12 Metal-Organic Cage Junctions: Synthesis and Stress Relaxation Behavior. Journal of the American Chemical Society (2023)
Colin Y Kim, Andrew J Mitchell, David W Kastner, Claire E Albright, Michael A 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. Nature communications 14 (1) (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 (12) (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. Physical chemistry chemical physics : PCCP (2023)
Vyshnavi Vennelakanti, Grace L Li, Heather J Kulik
Why Nonheme Iron Halogenases Do Not Fluorinate C-H Bonds: A Computational Investigation. Inorganic chemistry (2023)
Colin Y Kim, Andrew J Mitchell, David W Kastner, Claire E Albright, Michael A 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. Nature communications 14 (1) (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. Journal of the American Chemical Society (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. Journal of the American Chemical Society (2023)
Narayana R 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 Kühne, Heather J Kulik, Hao-Kun Li, Yuhao 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, Eric Schwegler, Zuzanna S Siwy, Michael S Strano, YuHuang Wang, Yun-Chiao Yao, Cheng Zhan, Ze Zhang
Fluids and Electrolytes under Confinement in Single-Digit Nanopores. Chemical reviews (2023)
Colin Y Kim, Andrew J Mitchell, David W Kastner, Claire E Albright, Michael A 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. Nature communications 14 (1) (2023)
Aditya Nandy, Michael G Taylor, Heather J Kulik
Identifying Underexplored and Untapped Regions in the Chemical Space of Transition Metal Complexes. The journal of physical chemistry letters (2023)
Xin He, Andrei Iliescu, Tzuhsiung Yang, Maxx Q Arguilla, Tianyang Chen, Heather J Kulik, Mircea Dincǎ
Reversible O-O Bond Scission and O 2 Evolution at MOF-Supported Tetramanganese Clusters. Journal of the American Chemical Society (2023)
Vyshnavi Vennelakanti, Irem B Kilic, Gianmarco G Terrones, Chenru Duan, Heather J Kulik
Machine Learning Prediction of the Experimental Transition Temperature of Fe(II) Spin-Crossover Complexes. The journal of physical chemistry. A (2023)
Ilia Kevlishvili, Chenru Duan, Heather J Kulik
Classification of Hemilabile Ligands Using Machine Learning. The journal of physical chemistry letters (2023)
Narayana R 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 Kühne, Heather J Kulik, Hao-Kun Li, Yuhao 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, Eric Schwegler, Zuzanna S Siwy, Michael S Strano, YuHuang Wang, Yun-Chiao Yao, Cheng Zhan, Ze Zhang
Fluids and Electrolytes under Confinement in Single-Digit Nanopores. Chemical reviews 123 (6) (2023)
Colin Y Kim, Andrew J Mitchell, David W Kastner, Claire E Albright, Michael A 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. Nature communications 14 (1) (2023)
Herbert Wakefield, 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. Journal of the American Chemical Society (2023)
Gianmarco G Terrones, Chenru Duan, Aditya Nandy, Heather J Kulik
Low-cost machine learning prediction of excited state properties of iridium-centered phosphors. Chemical science 14 (6) (2023)
Freya Edholm, Aditya Nandy, Clorice R Reinhardt, David W Kastner, Heather J Kulik
Protein3D: Enabling analysis and extraction of metal-containing sites from the Protein Data Bank with molSimplify. Journal of computational chemistry (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. Physical chemistry chemical physics : PCCP 25 (11) (2023)
Gianmarco G Terrones, Chenru Duan, Aditya Nandy, Heather J Kulik
Low-cost machine learning prediction of excited state properties of iridium-centered phosphors. Chemical science 14 (6) (2023)
Colin Y Kim, Andrew J Mitchell, David W Kastner, Claire E Albright, Michael A 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. Nature communications 14 (1) (2023)
Vyshnavi Vennelakanti, Michael G Taylor, Aditya Nandy, Chenru Duan, Heather J Kulik
Assessing the performance of approximate density functional theory on 95 experimentally characterized Fe(II) spin crossover complexes. The Journal of chemical physics 159 (2) (2023)
Shuwen Yue, Aditya Nandy, Heather J Kulik
Discovering Molecular Coordination Environment Trends for Selective Ion Binding to Molecular Complexes Using Machine Learning. The journal of physical chemistry. B (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 (12) (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. Journal of the American Chemical Society (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. Journal of the American Chemical Society 145 (9) (2023)
Isuru R Ariyarathna, Yeongsu Cho, Chenru Duan, Heather J Kulik
Gas-phase and solid-state electronic structure analysis and DFT benchmarking of HfCO. Physical chemistry chemical physics : PCCP (2023)
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 with subnanometer pores. Science advances 8 (2) (2022)
Aditya Nandy, Gianmarco Terrones, Naveen Arunachalam, Chenru Duan, David W Kastner, Heather J Kulik
MOFSimplify, machine learning models with extracted stability data of three thousand metal-organic frameworks. Scientific data 9 (1) (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. Journal of the American Chemical Society 144 (29) (2022)
Chenru Duan, Daniel B K Chu, Aditya Nandy, Heather J Kulik
Detection of multi-reference character imbalances enables a transfer learning approach for virtual high throughput screening with coupled cluster accuracy at DFT cost. Chemical science 13 (17) (2022)
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. Nature computational science 3 (1) (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. Journal of chemical theory and computation 18 (7) (2022)
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. Nature computational science 3 (1) (2022)
Zhongyue J Yang, Natalia Hajlasz, Heather J Kulik
Computational Modeling of Conformer Stability in Benenodin-1, a Thermally Actuated Lasso Peptide Switch. The journal of physical chemistry. B 126 (18) (2022)
Daniel R Harper, Heather J Kulik
Computational Scaling Relationships Predict Experimental Activity and Rate-Limiting Behavior in Homogeneous Water Oxidation. Inorganic chemistry 61 (4) (2022)
Chenru Duan, Aditya Nandy, Gianmarco G Terrones, David W Kastner, Heather J Kulik
Active Learning Exploration of Transition-Metal Complexes to Discover Method-Insensitive and Synthetically Accessible Chromophores. JACS Au 3 (2) (2022)
Chenru Duan, Adriana J Ladera, Julian C-L Liu, Michael G Taylor, Isuru R Ariyarathna, Heather J Kulik
Exploiting Ligand Additivity for Transferable Machine Learning of Multireference Character across Known Transition Metal Complex Ligands. Journal of chemical theory and computation 18 (8) (2022)
Chenru Duan, Aditya Nandy, Gianmarco G Terrones, David W Kastner, Heather J Kulik
Active Learning Exploration of Transition-Metal Complexes to Discover Method-Insensitive and Synthetically Accessible Chromophores. JACS Au 3 (2) (2022)
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 (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. Inorganic chemistry 61 (36) (2022)
Beverly Fu, Azadeh Nazemi, Benjamin J Levin, Zhongyue J Yang, Heather J Kulik, Emily P Balskus
Mechanistic Studies of a Skatole-Forming Glycyl Radical Enzyme Suggest Reaction Initiation via Hydrogen Atom Transfer. Journal of the American Chemical Society 144 (25) (2022)
Azadeh Nazemi, Adam H Steeves, David W 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 (22) (2022)
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. Nature computational science 3 (1) (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 (5) (2022)
Antonio Del Rio Flores, David W Kastner, Yongle Du, Maanasa Narayanamoorthy, Yuanbo Shen, Wenlong Cai, Vyshnavi Vennelakanti, Nicholas A Zill, Luisa B Dell, Rui Zhai, Heather J Kulik, Wenjun Zhang
Probing the Mechanism of Isonitrile Formation by a Non-Heme Iron(II)-Dependent Oxidase/Decarboxylase. Journal of the American Chemical Society 144 (13) (2022)
Yeongsu Cho, Aditya Nandy, Chenru Duan, Heather J Kulik
DFT-Based Multireference Diagnostics in the Solid State: Application to Metal-Organic Frameworks. Journal of chemical theory and computation (2022)
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. Nature computational science 3 (1) (2022)
Akash Bajaj, Heather J Kulik
Eliminating Delocalization Error to Improve Heterogeneous Catalysis Predictions with Molecular DFT + U . Journal of chemical theory and computation 18 (2) (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. The journal of physical chemistry letters 13 (20) (2022)
Yuwen Zeng, Pavlo Gordiichuk, Takeo Ichihara, Ge Zhang, Emil Sandoz-Rosado, Eric D Wetzel, Jason Tresback, Jing Yang, Daichi Kozawa, Zhongyue Yang, Matthias Kühne, Michelle Quien, Zhe Yuan, Xun Gong, Guangwei He, Daniel James Lundberg, Pingwei Liu, Albert Tianxiang Liu, Jing Fan Yang, Heather J Kulik, Michael S Strano
Irreversible synthesis of an ultrastrong two-dimensional polymeric material. Nature 602 (7895) (2022)
Daniel H Ess, Kim E Jelfs, Heather J Kulik
Chemical design by artificial intelligence. The Journal of chemical physics 157 (12) (2022)
Yeongsu Cho, Aditya Nandy, Chenru Duan, Heather J Kulik
DFT-Based Multireference Diagnostics in the Solid State: Application to Metal-Organic Frameworks. Journal of chemical theory and computation 19 (1) (2022)
Heather J Kulik, Matthew S Sigman
Advancing Discovery in Chemistry with Artificial Intelligence: From Reaction Outcomes to New Materials and Catalysts. Accounts of chemical research 54 (10) (2021)
Zhongyue J Yang, Heather J Kulik
Protein Dynamics and Substrate Protonation States Mediate the Catalytic Action of trans-4-Hydroxy-l-Proline Dehydratase. The journal of physical chemistry. B 125 (28) (2021)
Chenru Duan, Fang Liu, Aditya Nandy, Heather J Kulik
Putting Density Functional Theory to the Test in Machine-Learning-Accelerated Materials Discovery. The journal of physical chemistry letters 12 (19) (2021)
Daniel G A Smith, Annabelle T Lolinco, Zachary L Glick, Jiyoung Lee, Asem Alenaizan, Taylor A Barnes, Carlos H Borca, Roberto Di Remigio, David L Dotson, Sebastian Ehlert, Alexander G Heide, Michael F Herbst, Jan Hermann, Colton B Hicks, Joshua T Horton, Adrian G Hurtado, Peter Kraus, Holger Kruse, Sebastian J R Lee, Jonathon P Misiewicz, Levi N Naden, Farhad Ramezanghorbani, Maximilian Scheurer, Jeffrey B Schriber, Andrew C Simmonett, Johannes Steinmetzer, Jeffrey R Wagner, Logan Ward, Matthew Welborn, Doaa Altarawy, Jamshed Anwar, John D Chodera, Andreas Dreuw, Heather J Kulik, Fang Liu, Todd J Martinez, Devin A Matthews, Henry F Schaefer, Jiřı Šponer, Justin M Turney, Lee-Ping Wang, Nuwan De Silva, Rollin A King, John F Stanton, Mark S Gordon, Theresa L Windus, C David Sherrill, Lori A Burns
Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs. The Journal of chemical physics 155 (20) (2021)
Akash Bajaj, Heather J Kulik
Molecular DFT+U: A Transferable, Low-Cost Approach to Eliminate Delocalization Error. The journal of physical chemistry letters 12 (14) (2021)
Chenru Duan, Shuxin Chen, Michael G Taylor, Fang Liu, Heather J Kulik
Machine learning to tame divergent density functional approximations: a new path to consensus materials design principles. Chemical science 12 (39) (2021)
Jon Paul Janet, Chenru Duan, Aditya Nandy, Fang Liu, Heather J Kulik
Navigating Transition-Metal Chemical Space: Artificial Intelligence for First-Principles Design. Accounts of chemical research 54 (3) (2021)
Aditya Nandy, Chenru Duan, Michael G Taylor, Fang Liu, Adam H Steeves, Heather J Kulik
Computational Discovery of Transition-metal Complexes: From High-throughput Screening to Machine Learning. Chemical reviews 121 (16) (2021)
Aditya Nandy, Chenru Duan, Heather J Kulik
Using Machine Learning and Data Mining to Leverage Community Knowledge for the Engineering of Stable Metal-Organic Frameworks. Journal of the American Chemical Society 143 (42) (2021)
Michael G Taylor, Aditya Nandy, Connie C Lu, Heather J Kulik
Deciphering Cryptic Behavior in Bimetallic Transition-Metal Complexes with Machine Learning. The journal of physical chemistry letters 12 (40) (2021)
Chenru Duan, Fang Liu, Aditya Nandy, Heather J Kulik
Semi-supervised Machine Learning Enables the Robust Detection of Multireference Character at Low Cost. The journal of physical chemistry letters 11 (16) (2020)

Heather J Kulik.css-eqlu8i{font-size:small;padding-left:4px;}

Publication Activity (10 Years)

Top Topics

Top Venues

Heather J Kulik