Publications

Author Title Type [ Year(Asc)]
Filters: Author is Fang Liu  [Clear All Filters]
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)

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: