DrMaryam Mansoori Kermani

Maryam Mansoori Kermani is a Marie Skłodowska-Curie Fellow in the Department of Chemistry at Imperial College London, working at the interface of theoretical chemistry, catalysis, and sustainable materials. Her research employs quantum chemistry, molecular dynamics, and Monte Carlo simulations to understand and design catalysts, porous materials, and functional frameworks for CO₂ capture, CO₂-to-methanol conversion, and hydrogenation reactions relevant to sustainable energy technologies. She has extensive expertise in electronic-structure methods including DFT, MP, coupled-cluster techniques, multireference approaches such as CASSCF, CASPT2, NEVPT2, MC-PDFT, and composite and wavefunction-based methods such as WM. She applies these tools across a broad range of systems, including metal clusters, semiconductors, coordination polymers, MOFs, COFs, and complex organic reactions.

She completed her postdoctoral research in theoretical chemistry at the University of Minnesota under the supervision of Prof. Donald Truhlar, where she contributed to the Catalyst Design for Decarbonization Center (CD4DC). Her work at UMN focused on high-accuracy computational benchmarks for metal clusters and Fe–S dimers, as well as mechanistic studies of catalytic hydrogenation and hydride-transfer processes. These contributions have strengthened the reliability of computational chemistry in studying catalysts and advanced reaction mechanisms central to decarbonization.

Before UMN, Maryam has other postdoctoral experinces in other groups and countries. 

Maryam has raised more than €230,000 in competitive scientific research funding, including a highly ranked Marie Skłodowska-Curie Fellowship, and has secured more than €5,000 to support the organization of scientific symposia. She has authored over 15 peer-reviewed publications, including 11 first-author papers, as well as a book chapter on environmental remediation. Her international research trajectory includes scientific stays in Germany, Austria, and the Czech Republic, where she worked on quantum dynamics, semiconductor–water interfaces, and wavefunction-based spectral simulations.

She enjoys multidisciplinary research and actively collaborates with leading scientists in catalysis, materials science, and theoretical chemistry. In addition to her research, she contributes to mentoring, community engagement, and scientific leadership, with experience teaching physical and general chemistry courses. She remains committed to fostering inclusive, collaborative research environments and advancing theoretical chemistry toward addressing global challenges in energy and sustainability.