Marcel Nooijen

Professor

Marcel Nooijen carries out research in theoretical chemistry. His goal is to develop accurate wave function based electronic structure methods that are applicable to general open-shell systems, in particular transition metal compounds.

Marcel has been elected to the International Academy of Quantum Molecular Sciences (IAQMS) in 2016 for his work in theoretical chemistry.

Contact information
Office: PHY 2021
Phone: 519-888-4567, ext. 37708
Email: nooijen@uwaterloo.ca
Website: Marcel Nooijen

Expertise

Electronic Structure Theory
Vibronic coupling and non-adiabatic nuclear dynamics
Simulation of vibronic spectroscopy
Coupled Cluster Theory for excited states
Multireference methods in transition metal chemistry

Research

Marcel Nooijen's long term goal is to develop accurate wave function based electronic structure methods that are applicable to general open-shell systems, in particular transition metal compounds. The electronic structure technique should be coupled to an efficient scheme to describe non-adiabatic nuclear dynamics such that one can make direct comparisons with experimental results. The ideal electronic structure methodology would be a local, multireference coupled cluster method, combined with an efficient explicit correlation (r12) technique, and including important relativistic effects. Nuclear dynamics would be based on vibronic model Hamiltonians obtained from a suitable diabatization of the electronic states.

Teaching

Marcel Nooijen teaches both undergraduate and graduate courses. Course offerings have included topics in quantum mechanics, computational chemistry, thermodynamics, statistical mechanics and chemical kinetics.

Highlighted Publications

Recent publications include

Iouchtchenko, D., Raymond, N., Roy, P. N., & Nooijen, M. (2019). Deterministic and quasi-random sampling of optimized Gaussian mixture distributions for vibronic Monte Carlo. arXiv preprint arXiv:1912.11594.
Maganas, D., Kowalska, J. K., Nooijen, M., DeBeer, S., & Neese, F. (2019). Comparison of multireference ab initio wavefunction methodologies for X-ray absorption edges: A case study on [Fe (II/III) Cl4] 2–/1–molecules. The Journal of chemical physics, 150(10), 104106.
Wu, Siyuan Steffen, Johnathan Hu, Piaoyu Nooijen, Marcel. (2018). Multireference equation of motion coupled cluster benchmark study of magnetic model systems. Computational and Theoretical Chemistry. 1130: 160-174.
Lutz, Jesse J Nooijen, Marcel Perera, Ajith Bartlett, Rodney J. (2018). Reference dependence of the twodeterminant coupled-cluster method for triplet and open-shell singlet states of biradical molecules. The Journal of chemical physics. 148(16): 164102.
Dimitrios Manganas Joanna Kowalska Marcel Nooijen Serena DeBeer Frank Neese. (2018). Comparisonof Multireference Ab initio Wavefunction Methodologies for X-Ray AbsorptionEdges: A Case study on [Fe(II/ III)Cl4]2-/1- molecules. The Journal of Chemical Physics.
Raymond, Neil* Iouchtchenko, Dmitri Roy, Pierre-Nicholas Nooijen, Marcel. (2018). A path integral methodology for obtaining thermodynamic properties of nonadiabatic systems using Gaussian mixture distributions. J. Chem. Phys.148(19): 94110.
Wu, Siyuan* Nooijen, Marcel. (2018). Configurational coupled cluster approach with applications to magnetic model systems. Chemical Physics Letters. 700: 64-73.

Please see Marcel Nooijen's Google Scholar profile for a current list of his peer-reviewed articles.