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

55 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
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
2018 Kim JY, Kulik HJ. When is Ligand pK a Good Descriptor for Catalyst Energetics? In Search of Optimal CO Hydration Catalysts. The Journal of Physical Chemistry. A. PMID 29665337 DOI: 10.1021/acs.jpca.8b03301  0.01
2018 Janet JP, Chan L, Kulik HJ. Accelerating Chemical Discovery with Machine Learning: Simulated Evolution of Spin Crossover Complexes with an Artificial Neural Network. The Journal of Physical Chemistry Letters. PMID 29425453 DOI: 10.1021/acs.jpclett.8b00170  1
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  1
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  1
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  1
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  1
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  0.01
2017 Karelina M, Kulik HJ. Systematic Quantum Mechanical Region Determination in QM/MM Simulation. Journal of Chemical Theory and Computation. PMID 28068092 DOI: 10.1021/acs.jctc.6b01049  0.01
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  1
2016 Mar BD, Kulik HJ. Depolymerization Pathways for Branching Lignin Spirodienone Units Revealed with ab initio Steered Molecular Dynamics. The Journal of Physical Chemistry. A. PMID 28005362 DOI: 10.1021/acs.jpca.6b11414  1
2016 Gani TZ, Kulik HJ. Where Does the Density Localize? Convergent Behavior for Global Hybrids, Range Separation, and DFT+U. Journal of Chemical Theory and Computation. 12: 5931-5945. PMID 27951665 DOI: 10.1021/acs.jctc.6b00937  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
2015 Kulik HJ. Perspective: Treating electron over-delocalization with the DFT+U method. The Journal of Chemical Physics. 142: 240901. PMID 26133400 DOI: 10.1063/1.4922693  0.01
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  1
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  1
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  1
2015 Kulik HJ. Perspective: Treating electron over-delocalization with the DFT+U method Journal of Chemical Physics. 142. DOI: 10.1063/1.4922693  1
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  1
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  1
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  1
2013 Kulik HJ, Drennan CL. Substrate placement influences reactivity in non-heme Fe(II) halogenases and hydroxylases. The Journal of Biological Chemistry. 288: 11233-41. PMID 23449977 DOI: 10.1074/jbc.M112.415570  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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: 10.1021/ja905206k  1
2009 Kulik HJ, Steeves AH, Field RW. Ab initio investigation of high multiplicity Σ+ s(-) Σ+ optical transitions in the spectra of CN and isoelectronic species Journal of Molecular Spectroscopy. 258: 6-12. DOI: 10.1016/j.jms.2009.08.008  1
2009 Leung K, Nielsen IMB, Kulik HJ, Medforth CJ. Computational study of cobalt porphyrin-catalyzed reduction of CO2 to CO Acs National Meeting Book of Abstracts 1
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  1
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  1
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