Publications

Export 52 results:

Author Title Type [ Year

]

Submitted

Electronic Structure Origins of Surface-Dependent Growth in III-V Quantum Dots, Zhao, Qing, and Kulik Heather J. , (Submitted)

Large-scale QM/MM free energy simulations of enzyme catalysis reveal the influence of charge transfer, Kulik, Heather J. , (Submitted)

In Press

Exploiting Graphical Processing Units to Enable Quantum Chemistry Calculation of Large Solvated Molecules with Conductor-like Polarizable Continuum Models, Liu, Fang, Sanchez David M., Kulik Heather J., and Martínez Todd J. , International Journal of Quantum Chemistry , Volume Special issue on Advances in Simulating Solvation, (In Press)

2018

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, Volume 9, p.1064-1071, (2018)

Modeling Mechanochemistry from First Principles, Kulik, Heather J. , Reviews in Computational Chemistry (In Press), (2018)

Quantifying electronic effects in QM and QM/MM biomolecular modeling with the Fukui function, Qi, Helena W., Karelina Maria, and Kulik Heather J. , Acta Physico-Chimica Sinica (invited article for Conceptual Density Functional Theory special issue, ed. Shubin Liu), Volume 34, p.81-91, (2018)

Understanding and Breaking Scaling Relations in Single-Site Catalysis: Methane-to-methanol Conversion by Fe(IV)=O, Gani, Terry Z. H., and Kulik Heather J. , ACS Catalysis, Volume 8, p.975-986, (2018)

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)

Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U, Zhao, Qing, and Kulik Heather J. , Journal of Chemical Theory and Computation, Volume 14, p.670-683, (2018)

2017

Communication: Recovering the flat plane condition in electronic structure theory at semi-local DFT cost, Bajaj, Akash, Janet Jon Paul, and Kulik Heather J. , Journal of Chemical Physics, Volume 147, p.191101, (2017)

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)

Reprint (1.36 MB)

Depolymerization Pathways for Branching Lignin Spirodienone Units Revealed with ab initio Steered Molecular Dynamics, Mar, Brendan D., and Kulik Heather J. , Journal of Physical Chemistry A, Volume 121, Issue 2, p.532–543, (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)

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)

Ligand-Field-Dependent Behavior of meta-GGA Exchange in Transition-Metal Complex Spin-State Ordering, Ioannidis, Efthymios I., and Kulik Heather J. , Journal of Physical Chemistry A, Volume 121, Issue 4, p.874-884, (2017)

Predicting Electronic Structure Properties of Transition Metal Complexes with Neural Networks, Janet, Jon Paul, and Kulik Heather J. , Chemical Science, Volume 8, p.5137-5152, (2017)

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)

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)

Unifying Exchange Sensitivity in Transition Metal Spin-State Ordering and Catalysis Through Bond Valence Metrics, Gani, Terry Z. H., and Kulik Heather J. , Journal of Chemical Theory and Computation, Volume 13, Issue 11, p.5443-5457, (2017)

2016

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)

Reprint (528.57 KB)

Anion-Selective Redox Electrodes: Electrochemically Mediated Separation with Heterogeneous Organometallic Interfaces, Su, Xiao, Kulik Heather J., Jamison Timothy, and T. Hatton Alan , Advanced Functional Materials, Volume 26 , p.3394-3404, (2016)

Reprint (464.15 KB)

Computational Discovery of Hydrogen Bond Design Rules for Electrochemical Ion Separation, Gani, Terry Z. H., Ioannidis Efthymios I., and Kulik Heather J. , Chemistry of Materials, Volume 28, p.6207-6218, (2016)

Reprint (630.8 KB)

Computational Investigation of the Interplay of Substrate Positioning and Reactivity in Catechol O-Methyltransferase, Patra, Niladri, Ioannidis Efthymios I., and Kulik Heather J. , PLOS ONE, Volume 11, p.e0161868, (2016)

Reprint (666.83 KB)

Direct Observation of Early-Stage Quantum Dot Growth Mechanisms with High-Temperature Ab Initio Molecular Dynamics, Xie, Lisi, Zhao Qing, Jensen Klavs F., and Kulik Heather J. , The Journal of Physical Chemistry C, Volume 120, p.2472-2483, (2016)

Reprint (491.91 KB)

Global and local curvature in density functional theory, Zhao, Qing, Ioannidis Efthymios I., and Kulik Heather J. , Journal of Chemical Physics, Volume 145, p.054109, (2016)

Reprint (1.66 MB)

Pages

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:

Email: hjkulik at MIT dot edu
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