Home
News
People
Prof. Kulik
Group Members
Alumni
Tutorials
molSimplify
Publications
Contact
6
Section Introduction: Molecular Interactions and Catalysis
Catalysts, be they molecular, heterogeneous, or enzymatic, greatly accelerate chemical transformations. Computational chemistry plays a …
Heather J. Kulik
PDF
Cite
DOI
Learning Design Rules for Catalysts through Computational Chemistry and Machine Learning
The study of transition metal catalysts with computational chemistry is essential to identify reactive intermediates and mechanisms, …
Aditya Nandy
,
Heather J. Kulik
Quantum-Mechanical/Molecular-Mechanical (QM/MM) Simulations for Understanding Enzyme Dynamics
Quantum mechanics/molecular mechanics (QM/MM) methods have become widely used for computational modeling of enzyme structure and …
Rimsha Mehmood
,
Heather J. Kulik
PDF
Cite
DOI
Modeling Mechanochemistry from First Principles
This chapter first defines fundamental concepts governing chemical transformation on a potential energy surface (PES). Then, it …
Heather J. Kulik
PDF
Cite
DOI
Electronic Structure and Reactivity of Transition Metal Complexes
Transition metals are ever-present as reactive centers in biological and inorganic catalytic cycles. However, the open-shell character …
Heather J. Kulik
,
Nicola Marzari
PDF
Cite
DOI
Cite
×