Munmun Bharti

Density functional benchmarks for methylaluminoxane: successes, biases, and transferability limits.

Methylaluminoxane (MAO) is the most widely used cocatalyst for olefin polymerization, yet its molecular structure remains incompletely understood. Computational methods are essential for elucidating the structure and reactivity of MAO, but their accuracy has been difficult to assess. Benchmarking based on trimethylalum...