Publications

Author Title Type [ Year(Asc)]
Filters: Author is Chenru Duan  [Clear All Filters]
2020
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)
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)
Large-scale comparison of 3d and 4d transition metal complexes illuminates the reduced effect of exchange on second-row spin-state energetics, Nandy, Aditya, Chu Daniel B. K., Harper Daniel R., Duan Chenru, Arunachalam Naveen, Cytter Yael, and Kulik Heather J. , Physical Chemistry Chemical Physics, Volume 22, p.19326-19341, (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)
Seeing is Believing: Experimental Spin States from Machine Learning Model Structure Predictions, Taylor, Michael G., Yang Tzuhsiung, Lin Sean, Nandy Aditya, Janet Jon Paul, Duan Chenru, and Kulik Heather J. , The Journal of Physical Chemistry A, Volume 124, p.3286-3299, (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)
2018
Strategies and Software for Machine Learning Accelerated Discovery in Transition Metal Chemistry, Nandy, Aditya, Duan Chenru, Janet Jon Paul, Gugler Stefan, and Kulik Heather J. , Industrial & Engineering Chemistry Research (invited for special issue), 09/2018, Volume 57, (2018)

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: