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Heather J Kulik

ORCID

Publication Activity (10 Years)

Years Active: 2016-2023
Publications (10 Years): 88

Top Venues

Journal of the American Chemical Society

Journal of chemical theory and computation

The journal of physical chemistry letters

Chemical science

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

Publications

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)
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)
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)
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)
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, 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)
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)
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)
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)
Fang Liu, Chenru Duan, Heather J Kulik
Rapid Detection of Strong Correlation with Machine Learning for Transition-Metal Complex High-Throughput Screening. The journal of physical chemistry letters 11 (19) (2020)
Rimsha Mehmood, Heather J Kulik
Both Configuration and QM Region Size Matter: Zinc Stability in QM/MM Models of DNA Methyltransferase. Journal of chemical theory and computation 16 (5) (2020)
Seyed Mohamad Moosavi, Aditya Nandy, Kevin Maik Jablonka, Daniele Ongari, Jon Paul Janet, Peter G Boyd, Yongjin Lee, Berend Smit, Heather J Kulik
Understanding the diversity of the metal-organic framework ecosystem. Nature communications 11 (1) (2020)
Cody L Ritt, Jay R Werber, Mengyi Wang, Zhongyue J Yang, Yumeng Zhao, Heather J Kulik, Menachem Elimelech
Ionization behavior of nanoporous polyamide membranes. Proceedings of the National Academy of Sciences of the United States of America 117 (48) (2020)
Michael G Taylor, Tzuhsiung Yang, Sean Lin, Aditya Nandy, Jon Paul Janet, Chenru Duan, Heather J Kulik
Seeing Is Believing: Experimental Spin States from Machine Learning Model Structure Predictions. The journal of physical chemistry. A 124 (16) (2020)
Chenru Duan, Fang Liu, Aditya Nandy, Heather J Kulik
Data-Driven Approaches Can Overcome the Cost-Accuracy Trade-Off in Multireference Diagnostics. Journal of chemical theory and computation 16 (7) (2020)
Vyshnavi Vennelakanti, Helena W Qi, Rimsha Mehmood, Heather J Kulik
When are two hydrogen bonds better than one? Accurate first-principles models explain the balance of hydrogen bond donors and acceptors found in proteins. Chemical science 12 (3) (2020)
Helena W Qi, Heather J Kulik
Evaluating Unexpectedly Short Non-covalent Distances in X-ray Crystal Structures of Proteins with Electronic Structure Analysis. Journal of chemical information and modeling 59 (5) (2019)
Qing Zhao, Heather J Kulik
Stable Surfaces That Bind Too Tightly: Can Range-Separated Hybrids or DFT+U Improve Paradoxical Descriptions of Surface Chemistry? The journal of physical chemistry letters 10 (17) (2019)
Jon Paul Janet, Chenru Duan, Tzuhsiung Yang, Aditya Nandy, Heather J Kulik
A quantitative uncertainty metric controls error in neural network-driven chemical discovery. Chemical science 10 (34) (2019)
Helena W Qi, Heather J Kulik
Reply to "Comment on 'Evaluating Unexpectedly Short Non-covalent Distances in X-ray Crystal Structures of Proteins with Electronic Structure Analysis'". Journal of chemical information and modeling 59 (9) (2019)
Chenru Duan, Jon Paul Janet, Fang Liu, Aditya Nandy, Heather J Kulik
Learning from Failure: Predicting Electronic Structure Calculation Outcomes with Machine Learning Models. Journal of chemical theory and computation 15 (4) (2019)
Jon Paul Janet, Fang Liu, Aditya Nandy, Chenru Duan, Tzuhsiung Yang, Sean Lin, Heather J Kulik
Designing in the Face of Uncertainty: Exploiting Electronic Structure and Machine Learning Models for Discovery in Inorganic Chemistry. Inorganic chemistry 58 (16) (2019)
Fang Liu, Heather J Kulik
Impact of Approximate DFT Density Delocalization Error on Potential Energy Surfaces in Transition Metal Chemistry. Journal of chemical theory and computation 16 (1) (2019)
Zhongyue J Yang, Fang Liu, Adam H Steeves, Heather J Kulik
Quantum Mechanical Description of Electrostatics Provides a Unified Picture of Catalytic Action Across Methyltransferases. The journal of physical chemistry letters 10 (13) (2019)
Wesley J Transue, Matthew Nava, Maxwell W Terban, Jing Yang, Matthew W Greenberg, Gang Wu, Elizabeth S Foreman, Chantal L Mustoe, Pierre Kennepohl, Jonathan S Owen, Simon J L Billinge, Heather J Kulik, Christopher C Cummins
Anthracene as a Launchpad for a Phosphinidene Sulfide and for Generation of a Phosphorus-Sulfur Material Having the Composition P2S, a Vulcanized Red Phosphorus That Is Yellow. Journal of the American Chemical Society 141 (1) (2018)
Young-Gyun Park, Chang Ho Sohn, Ritchie Chen, Margaret McCue, Dae Hee Yun, Gabrielle T Drummond, Taeyun Ku, Nicholas B Evans, Hayeon Caitlyn Oak, Wendy Trieu, Heejin Choi, Xin Jin, Varoth Lilascharoen, Ji Wang, Matthias C Truttmann, Helena W Qi, Hidde L Ploegh, Todd R Golub, Shih-Chi Chen, Matthew P Frosch, Heather J Kulik, Byung Kook Lim, Kwanghun Chung
Protection of tissue physicochemical properties using polyfunctional crosslinkers. Nature biotechnology (2018)
Akash Bajaj, Jon Paul Janet, Heather J Kulik
Communication: Recovering the flat-plane condition in electronic structure theory at semi-local DFT cost. The Journal of chemical physics 147 (19) (2018)
Jon Paul Janet, Lydia Chan, Heather J Kulik
Accelerating Chemical Discovery with Machine Learning: Simulated Evolution of Spin Crossover Complexes with an Artificial Neural Network. The journal of physical chemistry letters 9 (5) (2018)
Qing Zhao, Heather J Kulik
Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U. Journal of chemical theory and computation 14 (2) (2018)
Jeong Yun Kim, Heather J Kulik
When Is Ligand p Ka a Good Descriptor for Catalyst Energetics? In Search of Optimal CO2 Hydration Catalysts. The journal of physical chemistry. A 122 (18) (2018)
Brendan D Mar, Heather J Kulik
Depolymerization Pathways for Branching Lignin Spirodienone Units Revealed with ab Initio Steered Molecular Dynamics. The journal of physical chemistry. A 121 (2) (2017)
Terry Z H Gani, Heather J Kulik
Unifying Exchange Sensitivity in Transition-Metal Spin-State Ordering and Catalysis through Bond Valence Metrics. Journal of chemical theory and computation 13 (11) (2017)
Jon Paul Janet, Heather J Kulik
Resolving Transition Metal Chemical Space: Feature Selection for Machine Learning and Structure-Property Relationships. The journal of physical chemistry. A 121 (46) (2017)
Jon Paul Janet, Heather J Kulik
Predicting electronic structure properties of transition metal complexes with neural networks. Chemical science 8 (7) (2017)
Maria Karelina, Heather J Kulik
Systematic Quantum Mechanical Region Determination in QM/MM Simulation. Journal of chemical theory and computation 13 (2) (2017)
Efthymios I Ioannidis, Heather J Kulik
Ligand-Field-Dependent Behavior of Meta-GGA Exchange in Transition-Metal Complex Spin-State Ordering. The journal of physical chemistry. A 121 (4) (2017)
Niladri Patra, Efthymios I Ioannidis, Heather J Kulik
Computational Investigation of the Interplay of Substrate Positioning and Reactivity in Catechol O-Methyltransferase. PloS one 11 (8) (2016)

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Publication Activity (10 Years)

Top Topics

Top Venues

Heather J Kulik