个人简介

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 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 1992 Graduate student, Vrije Universiteit Amsterdam, Netherlands 1987 Undergraduate, Vrije Universiteit Amsterdam, Netherlands 1985 Undergraduate, Technical University of Eindhoven, Netherlands

研究领域

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.

Our 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. Synopsis of research: Our 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 in my mind would be a local, AO-based, 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. The availability of the above methodology would mean that we could study small to medium sized clusters and molecules in their full complexity. This is very much needed in the field of transition metal chemistry. Transition metal compounds typically have a manifold of close lying electronic states, while chemical bonds tend not to be very strong. The potential presence of unpaired electrons yields further flexibility. This provides all the ingredients for a very rich chemistry that is only poorly understood. It is very likely that multiple electronic states and non-adiabatic dynamics play an important role in the reactivity of transition metal compounds and in catalysis. Transition metal atoms, even small clusters, are widely present in the active sides of biological systems and the relevance of this kind of chemistry needs little discussion. Another rich area of application for the above technology would be photochemistry. Photochemical processes often involve crossings to doubly excited states, while non-radiative transitions to the ground state typically occur at positions of the potential energy surfaces close to a conical intersection. The electronic states involved are inherently multiconfigurational and non-adiabatic dynamics is at the heart of photochemical processes. The research in our group is partitioned in various seemingly disjoint pieces that come together in the above mentioned long term goals of our research. A brief summary follows, and further information can be found in presentations and links that are referred to below.

近期论文

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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)