Author [ Title(Desc)] 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 
Ab initio investigation of high multiplicity Σ+-Σ+ optical transitions in the spectra of CN and isoelectronic species, Kulik, Heather J., Steeves Adam H., and Field Robert W. , Journal of Molecular Spectroscopy, 11/2009, Volume 258, Number 1-2, p.6-12, (2009) PDF icon Reprint (1.34 MB)
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)
Ab initio screening approach for the discovery of lignin polymer breaking pathways, Mar, Brendan D., Qi Helena W., Liu Fang, and Kulik Heather J. , Journal of Physical Chemistry A, Volume 119, p.6551-6562, (2015) PDF icon Reprint (1.37 MB)
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)
Accurate multi-objective design in a space of millions of transition metal complexes with neural-network-driven efficient global optimization, Janet, Jon Paul, Ramesh Sahasrajit, Duan Chenru, and Kulik Heather J. , ACS Central Science, Volume 6, p.513-524, (2020)
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)
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)
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) PDF icon Reprint (464.15 KB)
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, Transue, Wesley, Nava Matthew, Terban Maxwell, Yang Jing, Greenberg Matthew, Wu Gang, Mustoe Chantal, Kennepohl Pierre, Owen Jonathan, Billinge Simon, et al. , Journal of the American Chemical Society, Volume 141, p.431-440, (2019)
Data-Driven Approaches Can Overcome the Cost-Accuracy Tradeoff in Multireference Diagnostics, Duan, Chenru, Liu Fang, Nandy Aditya, and Kulik Heather J. , Journal of Chemical Theory and Computation, Volume 16, p.4373-4387, (2020)
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)
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)
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)
Designing in the Face of Uncertainty: Exploiting Electronic Structure and Machine Learning Models for Discovery in Inorganic Chemistry, Janet, Jon Paul, Liu Fang, Nandy Aditya, Duan Chenru, Yang Tzuhsiung, Lin Sean, and Kulik Heather J. , Inorganic Chemistry, Volume 58, p.10592-10606, (2019)
Designing small-molecule catalysts for CO2 capture, Wong, Sergio E., Lau Edmond Y., Kulik Heather J., Satcher, Jr. Joseph H., Valdez Carlos A., Worsely Marcus, Lightstone Felice C., and Aines Roger D. , Energy Procedia, Volume 4, p.817-823, (2011) PDF icon Reprint (1.2 MB)
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)
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) PDF icon Reprint (491.91 KB)
Discovering Amorphous Indium Phosphide Nanostructures with High-Temperature Ab Initio Molecular Dynamics, Zhao, Qing, Xie Lisi, and Kulik Heather J. , Journal of Physical Chemistry C, Volume 119, Issue 40, p.23238–23249, (2015) PDF icon Reprint (528.79 KB)


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: