Publications

[ Author(Desc)] Title Type Year
A B C D E F G H I J K L M N O P Q R S T U V W X Y Z 
J
Leveraging Cheminformatics Strategies for Inorganic Discovery: Application to Redox Potential Design, Janet, Jon Paul, Gani Terry Z. H., Steeves Adam H., Ioannidis Efthymios I., and Kulik Heather J. , Industrial & Engineering Chemistry Research, Invited Cover Article for "2017 Class of Influential Researchers" Virtual Issue, Volume 56, Issue 17, p.4898-4910, (2017)
Accelerating Chemical Discovery with Machine Learning: Simulated Evolution of Spin Crossover Complexes with an Artificial Neural Network, Janet, Jon Paul, Chan Lydia, and Kulik Heather J. , The Journal of Physical Chemistry Letters, 02/2018, Volume 9, p.1064-1071, (2018)
Density functional theory for modelling large molecular adsorbate-surface interactions: a mini-review and worked example, Janet, Jon Paul, Zhao Qing, Ioannidis Efthymios I., and Kulik Heather J. , Molecular Simulation, Invited Cover article in special "Surface Chemistry" issue, Volume 43, p.327-345, (2017) PDF icon Reprint (1.36 MB)
Resolving Transition Metal Chemical Space: Feature Selection for Machine Learning and Structure-Property Relationships, Janet, Jon Paul, and Kulik Heather J. , The Journal of Physical Chemistry A, Volume 121 , p.8939-8954, (2017)
Biochemical and crystallographic investigations into isonitrile formation by a non-heme iron-dependent oxidase/decarboxylase, Jonnalagadda, Rohan, Flores Antonio Del Rio, Cai Wenlong, Mehmood Rimsha, Narayanamoorthy Maanasa, Ren Chaoxiang, Zaragoza Jan Paulo T., Kulik Heather J., Zhang Wenjun, and Drennan Catherine L. , The Journal of Biological Chemistry, Volume 296, p.100231, (2021)
K
Systematic Quantum Mechanical Region Determination in QM/MM Simulation, Karelina, Maria, and Kulik Heather J. , Journal of Chemical Theory and Computation, Volume 13, p.563-576, (2017)
Harnessing Organic Ligand Libraries for First-Principles Inorganic Discovery: Indium Phosphide Quantum Dot Precursor Design Strategies, Kim, Jeong Yun, Steeves Adam H., and Kulik Heather J. , Chemistry of Materials, Volume 29, Issue 8, p.3632–3643, (2017)
When is Ligand pKa a Good Descriptor for Catalyst Energetics? In Search of Optimal CO2 Hydration Catalysts, Kim, Jeong Yun, and Kulik Heather J. , The Journal of Physical Chemistry A, Volume 122, p.4579-4590, (2018)
Transition-metal dioxides: A case for the intersite term in Hubbard-model functionals, Kulik, Heather J., and Marzari Nicola , Journal of Chemical Physics, MAR 7, Volume 134, Number 9, p.094103, (2011) PDF icon Reprint (1.29 MB)
Density functional theory in transition-metal chemistry: A self-consistent Hubbard U approach, Kulik, Heather J., Cococcioni Matteo, Scherlis Damian A., and Marzari Nicola , Physical Review Letters, 09/2006, Volume 97, Number 10, p.103001, (2006) PDF icon Reprint (1.05 MB)
Large-scale QM/MM free energy simulations of enzyme catalysis reveal the influence of charge transfer, Kulik, Heather J. , Physical Chemistry Chemical Physics, 07/2018, Volume 20, p.20650-20660, (2018)
Developing an approach for first-principles catalyst design using structural databases: application to carbon capture, Kulik, Heather J., Wong Sergio E., Baker Sarah E., Valdez Carlos A., Satcher, Jr. Joseph H., Aines Roger D., and Lightstone Felice C. , Acta Crystallographica C: Structural Chemistry, Volume 70, Issue Special issue on computational materials discovery, p.123-131, (2014) PDF icon Reprint (878.5 KB)
Accurate potential energy surfaces with a DFT+U(R) approach, Kulik, Heather J., and Marzari Nicola , Journal of Chemical Physics, NOV 21, Volume 135, Number 19, p.194105, (2011) PDF icon Reprint (1.32 MB)
A self-consistent Hubbard U density-functional theory approach to the addition-elimination reactions of hydrocarbons on bare FeO+, Kulik, Heather J., and Marzari Nicola , Journal of Chemical Physics, 10/2008, Volume 129, Number 13, p.134314, (2008) PDF icon Reprint (1.22 MB)
Making machine learning a useful tool in the accelerated discovery of transition metal complexes, Kulik, Heather J. , Wiley Interdisciplinary Reviews: Computational Molecular Science, Volume 10, Issue 1, (2020)
Electronic Structure and Reactivity of Transition Metal Complexes, Kulik, Heather J., and Marzari Nicola , Fuel Cell Science: Theory, Fundamentals, and Bio-Catalysis, p.433-455, (2010) PDF icon Reprint (315.12 KB)
Systematic study of first-row transition-metal diatomic molecules: A self-consistent DFT plus U approach, Kulik, Heather J., and Marzari Nicola , Journal of Chemical Physics, 09/2010, Volume 133, Number 11, p.114103, (2010) PDF icon Reprint (1.12 MB)
Adapting DFT+U for the Chemically-Motivated Correction of Minimal Basis Set Incompleteness, Kulik, Heather J., Seelam Natasha, Mar Brendan D., and Martinez Todd J. , Journal of Physical Chemistry A, Volume 120, Issue 29, p.5939-5949, (2016) PDF icon Reprint (528.57 KB)
Probing the Structure of Salt Water under Confinement with First-Principles Molecular Dynamics and Theoretical X-ray Absorption Spectroscopy, Kulik, Heather J., Schwegler Eric, and Galli Giulia , Journal of Physical Chemistry Letters, SEP 20, Volume 3, Number 18, p.2653-2658, (2012) PDF icon Reprint (1.86 MB)
First-Principles Study of Non-heme Fe(II) Halogenase SyrB2 Reactivity, Kulik, Heather J., Blasiak Leah C., Marzari Nicola, and Drennan Catherine L. , Journal of the American Chemical Society, OCT 14, Volume 131, Number 40, p.14426-14433, (2009) PDF icon Reprint (334.44 KB)
How Large Should the QM Region Be in QM/MM Calculations? The Case of Catechol O-methyltransferase, Kulik, Heather J., Zhang Jianyu, Klinman Judith P., and Martinez Todd J. , The Journal of Physical Chemistry B, Volume 120, p.11381-11394, (2016) PDF icon Reprint (660.82 KB)
Modeling Mechanochemistry from First Principles, Kulik, Heather J. , Reviews in Computational Chemistry, Volume 31, (2018)
Perspective: Treating electron over-delocalization with the DFT+U method, Kulik, Heather J. , Journal of Chemical Physics, Volume 142, p.240901, (2015) PDF icon Reprint (1.71 MB)
What’s Left for a Computational Chemist To Do in the Age of Machine Learning?, Kulik, Heather J. , Israel Journal of Chemistry, (In Press)
Ab Initio Quantum Chemistry for Protein Structures, Kulik, Heather J., Luehr Nathan, Ufimtsev Ivan S., and Martinez Todd J. , Journal of Physical Chemistry B, OCT 18, Volume 116, Number 41, p.12501-12509, (2012) PDF icon Reprint (554.79 KB)

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About Us

The Kulik group focuses on the development and application of new electronic structure methods and atomistic simulations tools in the broad area of catalysis.

Our Interests

We are interested in transition metal chemistry, with applications from biological systems (i.e. enzymes) to nonbiological applications in surface science and molecular catalysis.

Our Focus

A key focus of our group is to understand mechanistic features of complex catalysts and to facilitate and develop tools for computationally driven design.

Contact Us

Questions or comments? Let us know! Contact Dr. Kulik: