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Publications by Heather J. Kulik

Machine Learning Accelerates the Discovery of Design Rules and Exceptions in Stable Metal-Oxo Intermediate Formation

English

A Quantitative Uncertainty Metric Controls Error in Neural Network-Driven Chemical Discovery

Chemical Science

English

Accelerating Chemical Discovery With Machine Learning: Simulated Evolution of Spin Crossover Complexes With an Artificial Neural Network

Journal of Physical Chemistry Letters

Materials Science

Theoretical Chemistry

English

Substrate Placement Influences Reactivity in Non-Heme Fe(II) Halogenases and Hydroxylases

Journal of Biological Chemistry

Molecular Biology

English

Accurate Potential Energy Surfaces With a DFT+U(R) Approach

Journal of Chemical Physics

Theoretical Chemistry

English

Systematic Study of First-Row Transition-Metal Diatomic Molecules: A Self-Consistent DFT+U Approach

Journal of Chemical Physics

Theoretical Chemistry

English

Transition-Metal Dioxides: A Case for the Intersite Term in Hubbard-Model Functionals

Journal of Chemical Physics

Theoretical Chemistry

English

Ligand-Field-Dependent Behavior of Meta-Gga Exchange in Transition-Metal Complex Spin-State Ordering

Journal of Physical Chemistry A

Theoretical Chemistry

English

Density Functional Theory for Modelling Large Molecular Adsorbate–surface Interactions: A Mini-Review and Worked Example

Molecular Simulation

Materials Science

Information Systems

Condensed Matter Physics

Chemical Engineering

English

A Self-Consistent Hubbard U Density-Functional Theory Approach to the Addition-Elimination Reactions of Hydrocarbons on Bare FeO+

Journal of Chemical Physics

Theoretical Chemistry

English