Publications

Author Title Type [ Year(Asc)]
Filters: Author is Fang Liu  [Clear All Filters]
Submitted
Putting Density Functional Theory to the Test in Machine-Learning-Accelerated Materials Discovery, Duan, Chenru, Liu Fang, Nandy Aditya, and Kulik Heather J. , The Journal of Physical Chemistry Letters, (Submitted)
2021
Navigating Transition-Metal Chemical Space: Artificial Intelligence for First-Principles Design, Janet, Jon Paul, Duan Chenru, Nandy Aditya, Liu Fang, and Kulik Heather J. , Accounts of Chemical Research, Volume 54, p.532-545, (2021)
2020
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)
Impact of Approximate DFT Density Delocalization Error on Potential Energy Surfaces in Transition Metal Chemistry, Liu, Fang, and Kulik Heather J. , Journal of Chemical Theory and Computation, Volume 16, Issue 1, p.264-277, (2020)
Rapid detection of strong correlation with machine learning for transition metal complex high-throughput screening, Liu, Fang, Duan Chenru, and Kulik Heather J. , The Journal of Physical Chemistry Letters, Volume 11, (2020)
Semi-Supervised Machine Learning Enables the Robust Detection of Multireference Character at Low Cost, Duan, Chenru, Liu Fang, Nandy Aditya, and Kulik Heather J. , The Journal of Physical Chemistry Letters, Volume 11, p.6640-6648, (2020)
Uncovering Alternate Pathways to Nafion Membrane Degradation in Fuel Cells with First-Principles Modeling, Bajaj, Akash, Liu Fang, and Kulik Heather J. , The Journal of Physical Chemistry C, Volume 124, p.15094-15106, (2020)
2019
Bridging the homogeneous-heterogeneous divide: modeling spin and reactivity in single atom catalysis, Liu, Fang, Yang Tzuhsiung, Yang Jing, Xu Eve, Bajaj Akash, and Kulik Heather J. , Frontiers In Chemistry, Volume 7, p.219, (2019)
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)
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 , 10/2018, Volume 119, Issue 1, (2019)
Learning from Failure: Predicting Electronic Structure Calculation Outcomes with Machine Learning Models, Duan, Chenru, Janet Jon Paul, Liu Fang, Nandy Aditya, and Kulik Heather J. , Journal of Chemical Theory and Computation, Volume 15, p.2331-2345, (2019)
Non-empirical, low-cost recovery of exact conditions with model-Hamiltonian inspired expressions in jmDFT, Bajaj, Akash, Liu Fang, and Kulik Heather J. , Journal of Chemical Physics, Volume 150, p.154115, (2019)
Quantum Mechanical Description of Electrostatics Provides a Unified Picture of Catalytic Action Across Methyltransferases, Yang, Zhongyue, Liu Fang, Steeves Adam H., and Kulik Heather J. , The Journal of Physical Chemistry Letters, Volume 10, p.3779-3787, (2019)
2015
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)
Quantum Chemistry for Solvated Molecules on Graphical Processing Units (GPUs) Using Polarizable Continuum Models, Liu, Fang, Luehr Nathan, Kulik Heather J., and Martinez Todd J. , Journal of Chemical Theory and Computation, Volume 11, p.3131–3144, (2015) PDF icon Reprint (612.36 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: