Heather J. Kulik
Massachusetts Institute of Technology(US)
Publications by Year
Research Areas
Machine Learning in Materials Science, Computational Drug Discovery Methods, Metal-Organic Frameworks: Synthesis and Applications, Advanced Chemical Physics Studies, Protein Structure and Dynamics
Most-Cited Works
- → Density Functional Theory in Transition-Metal Chemistry: A Self-Consistent HubbardUApproach(2006)639 cited
- → Understanding the diversity of the metal-organic framework ecosystem(2020)560 cited
- → Protection of tissue physicochemical properties using polyfunctional crosslinkers(2018)461 cited
- → Critical Knowledge Gaps in Mass Transport through Single-Digit Nanopores: A Review and Perspective(2019)349 cited
- → Computational Discovery of Transition-metal Complexes: From High-throughput Screening to Machine Learning(2021)311 cited
- → Resolving Transition Metal Chemical Space: Feature Selection for Machine Learning and Structure–Property Relationships(2017)302 cited
- → molSimplify: A toolkit for automating discovery in inorganic chemistry(2016)268 cited
- → Mechanically triggered heterolytic unzipping of a low-ceiling-temperature polymer(2014)238 cited
- → A quantitative uncertainty metric controls error in neural network-driven chemical discovery(2019)221 cited
- → Perspective: Treating electron over-delocalization with the DFT+U method(2015)214 cited