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.
- 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
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.
Marcel Nooijen teaches both undergraduate and graduate courses. Course offerings have included topics in quantum mechanics, computational chemistry, thermodynamics, statistical mechanics and chemical kinetics.
Recent publications include
- Prateek Goel, Marcel Nooijen, A proposed new scheme for vibronically resolved time-dependent photoelectron spectroscopy: pump-repump-continuous wave-photoelectron spectroscopy (prp-cw-pes), Phys. Chem. Chem. Phys., 18, 11263-11277, (2016)
- Lee M. J. Huntington and Marcel Nooijen, Application of multireference equation of motion coupled-cluster theory to transition metal complexes and an orbital selection scheme for the efficient calculation of excitation energies, J. Chem. Phys. 142, 194111 (2015)
- Zhebing Liu, Lee M. J. Huntington, Marcel Nooijen, Application of the multireference equation of motion coupled cluster method, including spin-orbit coupling, to the atomic spectra of Cr, Mn, Fe and Co, Molecular Physics, 113, 2999-3013 (2015)
- J. Sous, P. Goel and M. Nooijen, Similarity Transformed Equation of Motion Coupled Cluster Theory revisited: A benchmark study of valence excited states, Mol. Phys. Volume: 112, 616-638 (2014)
- Marcel Nooijen, Ondrej Demel, Dipayan Datta, Liguo Kong, K. R. Shamasundar, V. Lotrich, Lee M. Huntington and Frank Neese, Communication: Multireference equation of motion coupled cluster: A transform and diagonalize approach to electronic structure, J. Chem. Phys. 140, 081102 (2014)
Awards and Distinctions
- Elected as member of International Academy of Quantum Molecular Sciences 2016
- Medal of International Academy of Quantum Molecular Sciences, 2003
Professional Associations and Service
- Chemistry Awards Committee, 2015-16
- Arts Faculty Council, 2015-16
- Science Faculty Council, 2010-12, 2014-15
- Executive Committee, 2009-10
- Associate editor for the International Journal of Quantum Chemistry, 2005-09
The following news story features Marcel Nooijen's research:
1992 Graduate student, Vrije Universiteit Amsterdam, Netherlands
1987 Undergraduate, Vrije Universiteit Amsterdam, Netherlands
1985 Undergraduate, Technical University of Eindhoven, Netherlands