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Heather Kulik, Ph.D. - Publications

Affiliations: 
Chemical Engineering Massachusetts Institute of Technology, Cambridge, MA, United States 
Area:
density functional theory techniques for transition metal catalysis in small molecules, surface science, and enzymes
Website:
http://hjklol.mit.edu
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115 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2023 Duan C, Du Y, Jia H, Kulik HJ. Accurate transition state generation with an object-aware equivariant elementary reaction diffusion model. Nature Computational Science. 3: 1045-1055. PMID 38177724 DOI: 10.1038/s43588-023-00563-7  0.697
2023 Vennelakanti V, Kilic IB, Terrones GG, Duan C, Kulik HJ. Machine Learning Prediction of the Experimental Transition Temperature of Fe(II) Spin-Crossover Complexes. The Journal of Physical Chemistry. A. 128: 204-216. PMID 38148525 DOI: 10.1021/acs.jpca.3c07104  0.719
2023 Rasmussen MH, Duan C, Kulik HJ, Jensen JH. Uncertain of uncertainties? A comparison of uncertainty quantification metrics for chemical data sets. Journal of Cheminformatics. 15: 121. PMID 38111020 DOI: 10.1186/s13321-023-00790-0  0.687
2023 Kevlishvili I, Duan C, Kulik HJ. Classification of Hemilabile Ligands Using Machine Learning. The Journal of Physical Chemistry Letters. 14: 11100-11109. PMID 38051982 DOI: 10.1021/acs.jpclett.3c02828  0.799
2023 Yue S, Nandy A, Kulik HJ. Discovering Molecular Coordination Environment Trends for Selective Ion Binding to Molecular Complexes Using Machine Learning. The Journal of Physical Chemistry. B. PMID 38038675 DOI: 10.1021/acs.jpcb.3c06416  0.787
2023 Edholm F, Nandy A, Reinhardt CR, Kastner DW, Kulik HJ. Protein3D: Enabling analysis and extraction of metal-containing sites from the Protein Data Bank with molSimplify. Journal of Computational Chemistry. PMID 37873926 DOI: 10.1002/jcc.27242  0.718
2023 Zhang V, Accardo JV, Kevlishvili I, Woods EF, Chapman SJ, Eckdahl CT, Stern CL, Kulik HJ, Kalow JA. Tailoring Dynamic Hydrogels by Controlling Associative Exchange Rates. Chem. 9: 2298-3317. PMID 37790656 DOI: 10.1016/j.chempr.2023.05.018  0.767
2023 Zhao J, Bobylev EO, Lundberg DJ, Oldenhuis NJ, Wang H, Kevlishvili I, Craig SL, Kulik HJ, Li X, Johnson JA. Polymer Networks with Cubic, Mixed Pd(II) and Pt(II) ML Metal-Organic Cage Junctions: Synthesis and Stress Relaxation Behavior. Journal of the American Chemical Society. 145: 21879-21885. PMID 37774389 DOI: 10.1021/jacs.3c06029  0.749
2023 Ariyarathna IR, Cho Y, Duan C, Kulik HJ. Gas-phase and solid-state electronic structure analysis and DFT benchmarking of HfCO. Physical Chemistry Chemical Physics : Pccp. 25: 26632-26639. PMID 37767841 DOI: 10.1039/d3cp03550f  0.795
2023 Vennelakanti V, Taylor MG, Nandy A, Duan C, Kulik HJ. Assessing the performance of approximate density functional theory on 95 experimentally characterized Fe(II) spin crossover complexes. The Journal of Chemical Physics. 159. PMID 37431914 DOI: 10.1063/5.0157187  0.807
2023 Adamji H, Nandy A, Kevlishvili I, Román-Leshkov Y, Kulik HJ. Computational Discovery of Stable Metal-Organic Frameworks for Methane-to-Methanol Catalysis. Journal of the American Chemical Society. 145: 14365-14378. PMID 37339429 DOI: 10.1021/jacs.3c03351  0.817
2023 Nandy A, Taylor MG, Kulik HJ. Identifying Underexplored and Untapped Regions in the Chemical Space of Transition Metal Complexes. The Journal of Physical Chemistry Letters. 14: 5798-5804. PMID 37338110 DOI: 10.1021/acs.jpclett.3c01214  0.714
2023 Wakefield H, Kevlishvili I, Wentz KE, Yao Y, Kouznetsova TB, Melvin SJ, Ambrosius EG, Herzog-Arbeitman A, Siegler MA, Johnson JA, Craig SL, Kulik HJ, Klausen RS. Synthesis and Ring-Opening Metathesis Polymerization of a Strained -Silacycloheptene and Single-Molecule Mechanics of Its Polymer. Journal of the American Chemical Society. PMID 37017452 DOI: 10.1021/jacs.3c01004  0.744
2023 Aluru NR, Aydin F, Bazant MZ, Blankschtein D, Brozena AH, de Souza JP, Elimelech M, Faucher S, Fourkas JT, Koman VB, Kuehne M, Kulik HJ, Li HK, Li Y, Li Z, et al. Fluids and Electrolytes under Confinement in Single-Digit Nanopores. Chemical Reviews. PMID 36898130 DOI: 10.1021/acs.chemrev.2c00155  0.528
2023 Cytter Y, Nandy A, Duan C, Kulik HJ. Insights into the deviation from piecewise linearity in transition metal complexes from supervised machine learning models. Physical Chemistry Chemical Physics : Pccp. 25: 8103-8116. PMID 36876903 DOI: 10.1039/d3cp00258f  0.825
2023 Terrones GG, Duan C, Nandy A, Kulik HJ. Low-cost machine learning prediction of excited state properties of iridium-centered phosphors. Chemical Science. 14: 1419-1433. PMID 36794185 DOI: 10.1039/d2sc06150c  0.814
2023 Husted KEL, Brown CM, Shieh P, Kevlishvili I, Kristufek SL, Zafar H, Accardo JV, Cooper JC, Klausen RS, Kulik HJ, Moore JS, Sottos NR, Kalow JA, Johnson JA. Remolding and Deconstruction of Industrial Thermosets via Carboxylic Acid-Catalyzed Bifunctional Silyl Ether Exchange. Journal of the American Chemical Society. PMID 36637230 DOI: 10.1021/jacs.2c11858  0.765
2022 Duan C, Nandy A, Meyer R, Arunachalam N, Kulik HJ. A transferable recommender approach for selecting the best density functional approximations in chemical discovery. Nature Computational Science. 3: 38-47. PMID 38177951 DOI: 10.1038/s43588-022-00384-0  0.82
2022 Duan C, Nandy A, Terrones GG, Kastner DW, Kulik HJ. Active Learning Exploration of Transition-Metal Complexes to Discover Method-Insensitive and Synthetically Accessible Chromophores. Jacs Au. 3: 391-401. PMID 36873700 DOI: 10.1021/jacsau.2c00547  0.822
2022 Cho Y, Nandy A, Duan C, Kulik HJ. DFT-Based Multireference Diagnostics in the Solid State: Application to Metal-Organic Frameworks. Journal of Chemical Theory and Computation. 19: 190-197. PMID 36548116 DOI: 10.1021/acs.jctc.2c01033  0.805
2022 Arunachalam N, Gugler S, Taylor MG, Duan C, Nandy A, Janet JP, Meyer R, Oldenstaedt J, Chu DBK, Kulik HJ. Ligand additivity relationships enable efficient exploration of transition metal chemical space. The Journal of Chemical Physics. 157: 184112. PMID 36379790 DOI: 10.1063/5.0125700  0.808
2022 Chan NH, Gomez CA, Vennelakanti V, Du Q, Kulik HJ, Lewis JC. Non-Native Anionic Ligand Binding and Reactivity in Engineered Variants of the Fe(II)- and α-Ketoglutarate-Dependent Oxygenase, SadA. Inorganic Chemistry. PMID 36044713 DOI: 10.1021/acs.inorgchem.2c02872  0.779
2022 Duan C, Ladera AJ, Liu JC, Taylor MG, Ariyarathna IR, Kulik HJ. Exploiting Ligand Additivity for Transferable Machine Learning of Multireference Character across Known Transition Metal Complex Ligands. Journal of Chemical Theory and Computation. PMID 35834742 DOI: 10.1021/acs.jctc.2c00468  0.809
2022 Brown CM, Lundberg DJ, Lamb JR, Kevlishvili I, Kleinschmidt D, Alfaraj YS, Kulik HJ, Ottaviani MF, Oldenhuis NJ, Johnson JA. Endohedrally Functionalized Metal-Organic Cage-Cross-Linked Polymer Gels as Modular Heterogeneous Catalysts. Journal of the American Chemical Society. PMID 35819842 DOI: 10.1021/jacs.2c04289  0.746
2022 Duan C, Nandy A, Adamji H, Roman-Leshkov Y, Kulik HJ. Machine Learning Models Predict Calculation Outcomes with the Transferability Necessary for Computational Catalysis. Journal of Chemical Theory and Computation. PMID 35737587 DOI: 10.1021/acs.jctc.2c00331  0.819
2022 Fu B, Nazemi A, Levin BJ, Yang Z, Kulik HJ, Balskus EP. Mechanistic Studies of a Skatole-Forming Glycyl Radical Enzyme Suggest Reaction Initiation via Hydrogen Atom Transfer. Journal of the American Chemical Society. 144: 11110-11119. PMID 35704859 DOI: 10.1021/jacs.1c13580  0.584
2022 Duan C, Chu DBK, Nandy A, Kulik HJ. 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: 4962-4971. PMID 35655882 DOI: 10.1039/d2sc00393g  0.807
2022 Nandy A, Duan C, Goffinet C, Kulik HJ. New Strategies for Direct Methane-to-Methanol Conversion from Active Learning Exploration of 16 Million Catalysts. Jacs Au. 2: 1200-1213. PMID 35647589 DOI: 10.1021/jacsau.2c00176  0.802
2022 Cytter Y, Nandy A, Bajaj A, Kulik HJ. Ligand Additivity and Divergent Trends in Two Types of Delocalization Errors from Approximate Density Functional Theory. The Journal of Physical Chemistry Letters. 4549-4555. PMID 35579948 DOI: 10.1021/acs.jpclett.2c01026  0.805
2022 Bajaj A, Duan C, Nandy A, Taylor MG, Kulik HJ. Molecular orbital projectors in non-empirical jmDFT recover exact conditions in transition-metal chemistry. The Journal of Chemical Physics. 156: 184112. PMID 35568542 DOI: 10.1063/5.0089460  0.812
2022 Ariyarathna IR, Duan C, Kulik HJ. Understanding the chemical bonding of ground and excited states of HfO and HfB with correlated wavefunction theory and density functional approximations. The Journal of Chemical Physics. 156: 184113. PMID 35568536 DOI: 10.1063/5.0090128  0.809
2022 Yang Z, Hajlasz N, Kulik HJ. Computational Modeling of Conformer Stability in Benenodin-1, a Thermally Actuated Lasso Peptide Switch. The Journal of Physical Chemistry. B. PMID 35481742 DOI: 10.1021/acs.jpcb.2c00762  0.578
2022 Duan C, Nandy A, Kulik HJ. Machine Learning for the Discovery, Design, and Engineering of Materials. Annual Review of Chemical and Biomolecular Engineering. PMID 35320698 DOI: 10.1146/annurev-chembioeng-092320-120230  0.788
2022 Nandy A, Terrones G, Arunachalam N, Duan C, Kastner DW, Kulik HJ. MOFSimplify, machine learning models with extracted stability data of three thousand metal-organic frameworks. Scientific Data. 9: 74. PMID 35277533 DOI: 10.1038/s41597-022-01181-0  0.797
2022 Del Rio Flores A, Kastner DW, Du Y, Narayanamoorthy M, Shen Y, Cai W, Vennelakanti V, Zill NA, Dell LB, Zhai R, Kulik HJ, Zhang W. Probing the Mechanism of Isonitrile Formation by a Non-Heme Iron(II)-Dependent Oxidase/Decarboxylase. Journal of the American Chemical Society. PMID 35254829 DOI: 10.1021/jacs.1c12891  0.785
2022 Harper DR, Nandy A, Arunachalam N, Duan C, Janet JP, Kulik HJ. Representations and strategies for transferable machine learning improve model performance in chemical discovery. The Journal of Chemical Physics. 156: 074101. PMID 35183086 DOI: 10.1063/5.0082964  0.815
2022 Zeng Y, Gordiichuk P, Ichihara T, Zhang G, Sandoz-Rosado E, Wetzel ED, Tresback J, Yang J, Kozawa D, Yang Z, Kuehne M, Quien M, Yuan Z, Gong X, He G, ... ... Kulik HJ, et al. Irreversible synthesis of an ultrastrong two-dimensional polymeric material. Nature. 602: 91-95. PMID 35110762 DOI: 10.1038/s41586-021-04296-3  0.607
2022 Bajaj A, Kulik HJ. Eliminating Delocalization Error to Improve Heterogeneous Catalysis Predictions with Molecular DFT + . Journal of Chemical Theory and Computation. 18: 1142-1155. PMID 35081711 DOI: 10.1021/acs.jctc.1c01178  0.804
2022 Mehmood R, Kulik HJ. Quantum-Mechanical/Molecular-Mechanical (QM/MM) Simulations for Understanding Enzyme Dynamics. Methods in Molecular Biology (Clifton, N.J.). 2397: 227-248. PMID 34813067 DOI: 10.1007/978-1-0716-1826-4_12  0.794
2021 Smith DGA, Lolinco AT, Glick ZL, Lee J, Alenaizan A, Barnes TA, Borca CH, Di Remigio R, Dotson DL, Ehlert S, Heide AG, Herbst MF, Hermann J, Hicks CB, Horton JT, ... ... Kulik HJ, et al. 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: 204801. PMID 34852489 DOI: 10.1063/5.0059356  0.78
2021 Duan C, Chen S, Taylor MG, Liu F, Kulik HJ. Machine learning to tame divergent density functional approximations: a new path to consensus materials design principles. Chemical Science. 12: 13021-13036. PMID 34745533 DOI: 10.1039/d1sc03701c  0.829
2021 Nandy A, Duan C, Kulik HJ. 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: 17535-17547. PMID 34643374 DOI: 10.1021/jacs.1c07217  0.815
2021 Taylor MG, Nandy A, Lu CC, Kulik HJ. Deciphering Cryptic Behavior in Bimetallic Transition-Metal Complexes with Machine Learning. The Journal of Physical Chemistry Letters. 12: 9812-9820. PMID 34597514 DOI: 10.1021/acs.jpclett.1c02852  0.745
2021 Vennelakanti V, Nazemi A, Mehmood R, Steeves AH, Kulik HJ. Harder, better, faster, stronger: Large-scale QM and QM/MM for predictive modeling in enzymes and proteins. Current Opinion in Structural Biology. 72: 9-17. PMID 34388673 DOI: 10.1016/j.sbi.2021.07.004  0.79
2021 Nandy A, Duan C, Taylor MG, Liu F, Steeves AH, Kulik HJ. Computational Discovery of Transition-metal Complexes: From High-throughput Screening to Machine Learning. Chemical Reviews. PMID 34260198 DOI: 10.1021/acs.chemrev.1c00347  0.822
2021 Yang Z, Kulik HJ. Protein Dynamics and Substrate Protonation States Mediate the Catalytic Action of -4-Hydroxy-l-Proline Dehydratase. The Journal of Physical Chemistry. B. PMID 34236200 DOI: 10.1021/acs.jpcb.1c05320  0.591
2021 Duan C, Liu F, Nandy A, Kulik HJ. Putting Density Functional Theory to the Test in Machine-Learning-Accelerated Materials Discovery. The Journal of Physical Chemistry Letters. 4628-4637. PMID 33973793 DOI: 10.1021/acs.jpclett.1c00631  0.821
2021 Bajaj A, Kulik HJ. Molecular DFT+U: A Transferable, Low-Cost Approach to Eliminate Delocalization Error. The Journal of Physical Chemistry Letters. 12: 3633-3640. PMID 33826346 DOI: 10.1021/acs.jpclett.1c00796  0.822
2021 Dawson CD, Irwin SM, Backman LRF, Le C, Wang JX, Vennelakanti V, Yang Z, Kulik HJ, Drennan CL, Balskus EP. Molecular basis of C-S bond cleavage in the glycyl radical enzyme isethionate sulfite-lyase. Cell Chemical Biology. PMID 33773110 DOI: 10.1016/j.chembiol.2021.03.001  0.787
2021 Janet JP, Duan C, Nandy A, Liu F, Kulik HJ. Navigating Transition-Metal Chemical Space: Artificial Intelligence for First-Principles Design. Accounts of Chemical Research. PMID 33480674 DOI: 10.1021/acs.accounts.0c00686  0.829
2020 Vennelakanti V, Qi HW, Mehmood R, Kulik HJ. 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: 1147-1162. PMID 35382134 DOI: 10.1039/d0sc05084a  0.781
2020 Jonnalagadda R, Del Rio Flores A, Cai W, Mehmood R, Narayanamoorthy M, Ren C, Zaragoza JPT, Kulik HJ, Zhang W, Drennan CL. Biochemical and crystallographic investigations into isonitrile formation by a non-heme iron-dependent oxidase/decarboxylase. The Journal of Biological Chemistry. PMID 33361191 DOI: 10.1074/jbc.RA120.015932  0.783
2020 Ritt CL, Werber JR, Wang M, Yang Z, Zhao Y, Kulik HJ, Elimelech M. Ionization behavior of nanoporous polyamide membranes. Proceedings of the National Academy of Sciences of the United States of America. PMID 33184175 DOI: 10.1073/pnas.2008421117  0.545
2020 Liu F, Duan C, Kulik HJ. Rapid Detection of Strong Correlation with Machine Learning for Transition-Metal Complex High-Throughput Screening. The Journal of Physical Chemistry Letters. PMID 32864977 DOI: 10.1021/acs.jpclett.0c02288  0.826
2020 Nandy A, Chu DBK, Harper DR, Duan C, Arunachalam N, Cytter Y, Kulik HJ. Large-scale comparison of 3d and 4d transition metal complexes illuminates the reduced effect of exchange on second-row spin-state energetics. Physical Chemistry Chemical Physics : Pccp. PMID 32820781 DOI: 10.1039/d0cp02977g  0.797
2020 Moosavi SM, Nandy A, Jablonka KM, Ongari D, Janet JP, Boyd PG, Lee Y, Smit B, Kulik HJ. Understanding the diversity of the metal-organic framework ecosystem. Nature Communications. 11: 4068. PMID 32792486 DOI: 10.1038/S41467-020-17755-8  0.717
2020 Duan C, Liu F, Nandy A, Kulik HJ. Semi-Supervised Machine Learning Enables the Robust Detection of Multireference Character at Low Cost. The Journal of Physical Chemistry Letters. PMID 32692570 DOI: 10.1021/acs.jpclett.0c02018  0.8
2020 Duan C, Liu F, Nandy A, Kulik HJ. Data-Driven Approaches Can Overcome the Cost-Accuracy Trade-off in Multireference Diagnostics. Journal of Chemical Theory and Computation. PMID 32536161 DOI: 10.1021/acs.jctc.0c00358  0.805
2020 Janet JP, Ramesh S, Duan C, Kulik HJ. Accurate Multiobjective Design in a Space of Millions of Transition Metal Complexes with Neural-Network-Driven Efficient Global Optimization. Acs Central Science. 6: 513-524. PMID 32342001 DOI: 10.1021/acscentsci.0c00026  0.72
2020 Mehmood R, Kulik HJ. Both Configuration and QM Region Size Matter: Zinc Stability in QM/MM Models of DNA Methyltransferase. Journal of Chemical Theory and Computation. PMID 32243149 DOI: 10.1021/acs.jctc.0c00153  0.812
2020 Taylor MG, Yang T, Lin S, Nandy A, Janet JP, Duan C, Kulik HJ. Seeing is Believing: Experimental Spin States from Machine Learning Model Structure Predictions. The Journal of Physical Chemistry. A. PMID 32223165 DOI: 10.1021/Acs.Jpca.0C01458  0.82
2019 Liu F, Kulik HJ. Impact of Approximate DFT Density Delocalization Error on Potential Energy Surfaces in Transition Metal Chemistry. Journal of Chemical Theory and Computation. PMID 31738545 DOI: 10.1021/acs.jctc.9b00842  0.727
2019 Janet JP, Duan C, Yang T, Nandy A, Kulik HJ. A quantitative uncertainty metric controls error in neural network-driven chemical discovery. Chemical Science. 10: 7913-7922. PMID 31588334 DOI: 10.1039/c9sc02298h  0.799
2019 Yang Z, Mehmood R, Wang M, Qi HW, Steeves AH, Kulik HJ. Revealing quantum mechanical effects in enzyme catalysis with large-scale electronic structure simulation. Reaction Chemistry & Engineering. 4: 298-315. PMID 31572618 DOI: 10.1039/C8RE00213D  0.789
2019 Qi HW, Kulik HJ. 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. PMID 31424928 DOI: 10.1021/acs.jcim.9b00606  0.772
2019 Zhao Q, Kulik HJ. 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. PMID 31411023 DOI: 10.1021/Acs.Jpclett.9B01650  0.423
2019 Yang Z, Liu F, Steeves AH, Kulik HJ. Quantum Mechanical Description of Electrostatics Provides a Unified Picture of Catalytic Action Across Methyltransferases. The Journal of Physical Chemistry Letters. 3779-3787. PMID 31244268 DOI: 10.1021/acs.jpclett.9b01555  0.771
2019 Liu F, Yang T, Yang J, Xu E, Bajaj A, Kulik HJ. Bridging the Homogeneous-Heterogeneous Divide: Modeling Spin for Reactivity in Single Atom Catalysis. Frontiers in Chemistry. 7: 219. PMID 31041303 DOI: 10.3389/fchem.2019.00219  0.811
2019 Bajaj A, Liu F, Kulik HJ. Non-empirical, low-cost recovery of exact conditions with model-Hamiltonian inspired expressions in jmDFT. The Journal of Chemical Physics. 150: 154115. PMID 31005112 DOI: 10.1063/1.5091563  0.8
2019 Qi HW, Kulik HJ. Evaluating Unexpectedly Short Non-covalent Distances in X-ray Crystal Structures of Proteins with Electronic Structure Analysis. Journal of Chemical Information and Modeling. PMID 30875210 DOI: 10.1021/acs.jcim.9b00144  0.793
2019 Duan C, Janet JP, Liu F, Nandy A, Kulik HJ. Learning from Failure: Predicting Electronic Structure Calculation Outcomes with Machine Learning Models. Journal of Chemical Theory and Computation. PMID 30860839 DOI: 10.1021/acs.jctc.9b00057  0.816
2019 Janet JP, Liu F, Nandy A, Duan C, Yang T, Lin S, Kulik HJ. Designing in the Face of Uncertainty: Exploiting Electronic Structure and Machine Learning Models for Discovery in Inorganic Chemistry. Inorganic Chemistry. PMID 30834738 DOI: 10.1021/acs.inorgchem.9b00109  0.818
2019 Nandy A, Zhu J, Janet JP, Duan C, Getman RB, Kulik HJ. Machine Learning Accelerates the Discovery of Design Rules and Exceptions in Stable Metal–Oxo Intermediate Formation Acs Catalysis. 9: 8243-8255. DOI: 10.1021/Acscatal.9B02165  0.324
2019 Faucher S, Aluru N, Bazant MZ, Blankschtein D, Brozena AH, Cumings J, Pedro de Souza J, Elimelech M, Epsztein R, Fourkas JT, Rajan AG, Kulik HJ, Levy A, Majumdar A, Martin C, et al. Critical Knowledge Gaps in Mass Transport through Single-Digit Nanopores: A Review and Perspective The Journal of Physical Chemistry C. 123: 21309-21326. DOI: 10.1021/Acs.Jpcc.9B02178  0.503
2018 Park YG, Sohn CH, Chen R, McCue M, Yun DH, Drummond GT, Ku T, Evans NB, Oak HC, Trieu W, Choi H, Jin X, Lilascharoen V, Wang J, Truttmann MC, ... ... Kulik HJ, et al. Protection of tissue physicochemical properties using polyfunctional crosslinkers. Nature Biotechnology. PMID 30556815 DOI: 10.1038/Nbt.4281  0.772
2018 Zhao Q, Kulik HJ. Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U. Journal of Chemical Theory and Computation. PMID 29298057 DOI: 10.1021/Acs.Jctc.7B01061  0.443
2018 Zhao Q, Kulik HJ. Electronic Structure Origins of Surface-Dependent Growth in III–V Quantum Dots Chemistry of Materials. 30: 7154-7165. DOI: 10.1021/Acs.Chemmater.8B03125  0.333
2018 Liu F, Sanchez DM, Kulik HJ, Martínez TJ. Exploiting graphical processing units to enable quantum chemistry calculation of large solvated molecules with conductor-like polarizable continuum models International Journal of Quantum Chemistry. 119: e25760. DOI: 10.1002/qua.25760  0.581
2017 Janet JP, Kulik HJ. Predicting electronic structure properties of transition metal complexes with neural networks. Chemical Science. 8: 5137-5152. PMID 30155224 DOI: 10.1039/c7sc01247k  0.382
2017 Bajaj A, Janet JP, Kulik HJ. Communication: Recovering the flat-plane condition in electronic structure theory at semi-local DFT cost. The Journal of Chemical Physics. 147: 191101. PMID 29166114 DOI: 10.1063/1.5008981  0.806
2017 Janet JP, Kulik HJ. Resolving Transition Metal Chemical Space: Feature Selection for Machine Learning and Structure-Property Relationships. The Journal of Physical Chemistry. A. PMID 29095620 DOI: 10.1021/acs.jpca.7b08750  0.343
2017 Gani TZH, Kulik HJ. Unifying Exchange Sensitivity in Transition Metal Spin-State Ordering and Catalysis Through Bond Valence Metrics. Journal of Chemical Theory and Computation. PMID 29049878 DOI: 10.1021/acs.jctc.7b00848  0.308
2017 Ioannidis EI, Kulik HJ. Ligand-Field-Dependent Behavior of Meta-GGA Exchange in Transition-Metal Complex Spin-State Ordering. The Journal of Physical Chemistry. A. PMID 28059518 DOI: 10.1021/acs.jpca.6b11930  0.715
2017 Janet JP, Gani TZH, Steeves AH, Ioannidis EI, Kulik HJ. Leveraging Cheminformatics Strategies for Inorganic Discovery: Application to Redox Potential Design Industrial & Engineering Chemistry Research. 56: 4898-4910. DOI: 10.1021/acs.iecr.7b00808  0.658
2016 Kulik HJ, Zhang J, Klinman JP, Martínez TJ. How Large Should the QM Region Be in QM/MM Calculations? The Case of Catechol O-methyltransferase. The Journal of Physical Chemistry. B. PMID 27704827 DOI: 10.1021/Acs.Jpcb.6B07814  0.628
2016 Patra N, Ioannidis EI, Kulik HJ. Computational Investigation of the Interplay of Substrate Positioning and Reactivity in Catechol O-Methyltransferase. Plos One. 11: e0161868. PMID 27564542 DOI: 10.1371/Journal.Pone.0161868  0.794
2016 Zhao Q, Ioannidis EI, Kulik HJ. Global and local curvature in density functional theory. The Journal of Chemical Physics. 145: 054109. PMID 27497541 DOI: 10.1063/1.4959882  0.755
2016 Kulik HJ, Seelam N, Mar BD, Martínez TJ. Adapting DFT+U for the Chemically-Motivated Correction of Minimal Basis Set Incompleteness. The Journal of Physical Chemistry. A. PMID 27383567 DOI: 10.1021/acs.jpca.6b04527  0.618
2016 Ioannidis EI, Gani TZ, Kulik HJ. molSimplify: A toolkit for automating discovery in inorganic chemistry. Journal of Computational Chemistry. PMID 27364957 DOI: 10.1002/jcc.24437  0.735
2016 Janet JP, Zhao Q, Ioannidis EI, Kulik HJ. Density functional theory for modelling large molecular adsorbate–surface interactions: a mini-review and worked example Molecular Simulation. 43: 327-345. DOI: 10.1080/08927022.2016.1258465  0.739
2016 Zhao Q, Ng SSH, Kulik HJ. Predicting the stability of fullerene allotropes throughout the periodic table Journal of Physical Chemistry C. 120: 17035-17045. DOI: 10.1021/Acs.Jpcc.6B04361  0.337
2016 Xie L, Zhao Q, Jensen KF, Kulik HJ. Direct Observation of Early-Stage Quantum Dot Growth Mechanisms with High-Temperature Ab Initio Molecular Dynamics Journal of Physical Chemistry C. 120: 2472-2483. DOI: 10.1021/Acs.Jpcc.5B12091  0.64
2016 Gani TZH, Ioannidis EI, Kulik HJ. Computational Discovery of Hydrogen Bond Design Rules for Electrochemical Ion Separation Chemistry of Materials. 28: 6207-6218. DOI: 10.1021/acs.chemmater.6b02378  0.668
2015 Liu F, Luehr N, Kulik HJ, Martínez TJ. Quantum Chemistry for Solvated Molecules on Graphical Processing Units Using Polarizable Continuum Models. Journal of Chemical Theory and Computation. 11: 3131-3144. PMID 26575750 DOI: 10.1021/Acs.Jctc.5B00370  0.795
2015 Ioannidis EI, Kulik HJ. Towards quantifying the role of exact exchange in predictions of transition metal complex properties. The Journal of Chemical Physics. 143: 034104. PMID 26203011 DOI: 10.1063/1.4926836  0.738
2015 Zhang J, Kulik HJ, Martinez TJ, Klinman JP. Mediation of donor-acceptor distance in an enzymatic methyl transfer reaction. Proceedings of the National Academy of Sciences of the United States of America. 112: 7954-9. PMID 26080432 DOI: 10.1073/Pnas.1506792112  0.621
2015 Mar BD, Qi HW, Liu F, Kulik HJ. Ab Initio Screening Approach for the Discovery of Lignin Polymer Breaking Pathways. The Journal of Physical Chemistry. A. 119: 6551-62. PMID 26001164 DOI: 10.1021/acs.jpca.5b03503  0.792
2015 Ioannidis EI, Kulik HJ. Towards quantifying the role of exact exchange in predictions of transition metal complex properties Journal of Chemical Physics. 143. DOI: 10.1063/1.4926836  0.714
2015 Zhao Q, Xie L, Kulik HJ. Discovering Amorphous Indium Phosphide Nanostructures with High-Temperature ab Initio Molecular Dynamics Journal of Physical Chemistry C. 119: 23238-23249. DOI: 10.1021/Acs.Jpcc.5B07264  0.655
2014 Diesendruck CE, Peterson GI, Kulik HJ, Kaitz JA, Mar BD, May PA, White SR, Martínez TJ, Boydston AJ, Moore JS. Mechanically triggered heterolytic unzipping of a low-ceiling-temperature polymer. Nature Chemistry. 6: 623-8. PMID 24950333 DOI: 10.1038/Nchem.1938  0.554
2014 Kulik HJ, Wong SE, Baker SE, Valdez CA, Satcher JH, Aines RD, Lightstone FC. Developing an approach for first-principles catalyst design: application to carbon-capture catalysis. Acta Crystallographica. Section C, Structural Chemistry. 70: 123-31. PMID 24508957 DOI: 10.1107/S2053229613027666  0.611
2012 Kulik HJ, Schwegler E, Galli G. Probing the Structure of Salt Water under Confinement with First-Principles Molecular Dynamics and Theoretical X-ray Absorption Spectroscopy. The Journal of Physical Chemistry Letters. 3: 2653-8. PMID 26295887 DOI: 10.1021/Jz300932P  0.505
2012 Kulik HJ, Luehr N, Ufimtsev IS, Martinez TJ. Ab initio quantum chemistry for protein structures. The Journal of Physical Chemistry. B. 116: 12501-9. PMID 22974088 DOI: 10.1021/Jp307741U  0.801
2012 Kulik HJ, Schwegler E, Galli G. Probing the structure of salt water under confinement with first-principles molecular dynamics and theoretical X-ray absorption spectroscopy Journal of Physical Chemistry Letters. 3: 2653-2658. DOI: 10.1021/jz300932p  0.492
2011 Kulik HJ, Marzari N. Accurate potential energy surfaces with a DFT+U(R) approach. The Journal of Chemical Physics. 135: 194105. PMID 22112064 DOI: 10.1063/1.3660353  0.535
2011 Kulik HJ, Marzari N. Transition-metal dioxides: a case for the intersite term in Hubbard-model functionals. The Journal of Chemical Physics. 134: 094103. PMID 21384946 DOI: 10.1063/1.3559452  0.563
2011 Satcher JH, Baker SE, Kulik HJ, Valdez CA, Krueger RL, Lightstone FC, Aines RD. Modeling, synthesis and characterization of zinc containing carbonic anhydrase active site mimics Energy Procedia. 4: 2090-2095. DOI: 10.1016/J.Egypro.2011.02.092  0.539
2011 Wong SE, Lau EY, Kulik HJ, Satcher JH, Valdez C, Worsely M, Lightstone FC, Aines R. Designing small-molecule catalysts for CO2 capture Energy Procedia. 4: 817-823. DOI: 10.1016/J.Egypro.2011.01.124  0.579
2010 Perera UG, Kulik HJ, Iancu V, Dias da Silva LG, Ulloa SE, Marzari N, Hla SW. Spatially extended Kondo state in magnetic molecules induced by interfacial charge transfer. Physical Review Letters. 105: 106601. PMID 20867535 DOI: 10.1103/Physrevlett.105.106601  0.502
2010 Kulik HJ, Marzari N. Systematic study of first-row transition-metal diatomic molecules: a self-consistent DFT+U approach. The Journal of Chemical Physics. 133: 114103. PMID 20866122 DOI: 10.1063/1.3489110  0.57
2010 Kulik HJ, Marzari N, Correa AA, Prendergast D, Schwegler E, Galli G. Local effects in the X-ray absorption spectrum of salt water. The Journal of Physical Chemistry. B. 114: 9594-601. PMID 20604517 DOI: 10.1021/Jp103526Y  0.725
2010 Kulik HJ, Marzari N. Electronic Structure and Reactivity of Transition Metal Complexes Fuel Cell Science: Theory, Fundamentals, and Biocatalysis. 433-455. DOI: 10.1002/9780470630693.ch14  0.531
2009 Kulik HJ, Blasiak LC, Marzari N, Drennan CL. First-principles study of non-heme Fe(II) halogenase SyrB2 reactivity. Journal of the American Chemical Society. 131: 14426-33. PMID 19807187 DOI: 10.1016/J.Bpj.2009.12.2453  0.612
2008 Kulik HJ, Marzari N. A self-consistent Hubbard U density-functional theory approach to the addition-elimination reactions of hydrocarbons on bare FeO+. The Journal of Chemical Physics. 129: 134314. PMID 19045097 DOI: 10.1063/1.2987444  0.573
2006 Kulik HJ, Cococcioni M, Scherlis DA, Marzari N. Density functional theory in transition-metal chemistry: a self-consistent Hubbard U approach. Physical Review Letters. 97: 103001. PMID 17025809 DOI: 10.1103/Physrevlett.97.103001  0.567
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