Michel Waroquier

Research interests

Publications

• Nature of active sites on UiO-66 and beneficial influence of water in the catalysis of Fischer esterification

  Journal of Catalysis · 2017 · 10.1016/j.jcat.2017.06.014

• Minimal Basis Iterative Stockholder: Atoms in Molecules for Force-Field Development

  Journal of Chemical Theory and Computation · 2016 · 10.1021/acs.jctc.6b00456

• QuickFF: A program for a quick and easy derivation of force fields for metal‐organic frameworks from ab initio input

  Journal of Computational Chemistry · 2015 · 10.1002/jcc.23877

• Advances in theory and their application within the field of zeolite chemistry

  Chemical Society Reviews · 2015 · 10.1039/c5cs00029g

• Active site engineering in UiO-66 type metal–organic frameworks by intentional creation of defects: a theoretical rationalization

  CrystEngComm · 2014 · 10.1039/c4ce01672f

• Metal-dioxidoterephthalate MOFs of the MOF-74 type: Microporous basic catalysts with well-defined active sites

  Journal of Catalysis · 2014 · 10.1016/j.jcat.2014.06.006

• First principle chemical kinetics in zeolites: the methanol-to-olefin process as a case study

  Chemical Society Reviews · 2014 · 10.1039/c4cs00146j

• Synthesis Modulation as a Tool To Increase the Catalytic Activity of Metal–Organic Frameworks: The Unique Case of UiO-66(Zr)

  Journal of the American Chemical Society · 2013 · 10.1021/ja405078u

• Determining the storage, availability and reactivity of NH 3 within Cu-Chabazite-based Ammonia Selective Catalytic Reduction systems

  Physical Chemistry Chemical Physics · 2013 · 10.1039/c3cp54132k

• Unraveling the Reaction Mechanisms Governing Methanol‐to‐Olefins Catalysis by Theory and Experiment

  ChemPhysChem · 2013 · 10.1002/cphc.201201023

• Electronic Effects of Linker Substitution on Lewis Acid Catalysis with Metal–Organic Frameworks

  Angewandte Chemie International Edition · 2012 · 10.1002/anie.201108565

• Design of zeolite by inverse sigma transformation

  Nature Materials · 2012 · 10.1038/nmat3455

• Regioselectivity in the ring opening of non-activated aziridines

  Chemical Society Reviews · 2011 · 10.1039/c1cs15140a

• TAMkin: A Versatile Package for Vibrational Analysis and Chemical Kinetics

  Journal of Chemical Information and Modeling · 2010 · 10.1021/ci100099g

• First Principle Kinetic Studies of Zeolite-Catalyzed Methylation Reactions

  Journal of the American Chemical Society · 2010 · 10.1021/ja1073992

• Theoretical Insights on Methylbenzene Side‐Chain Growth in ZSM‐5 Zeolites for Methanol‐to‐Olefin Conversion

  Chemistry - A European Journal · 2009 · 10.1002/chem.200901723

• A Complete Catalytic Cycle for Supramolecular Methanol‐to‐Olefins Conversion by Linking Theory with Experiment

  Angewandte Chemie International Edition · 2008 · 10.1002/anie.200705453

• Electrophilicity and Nucleophilicity Index for Radicals

  Organic Letters · 2007 · https://doi.org/10.1021/ol071038k

• Zeolite Shape‐Selectivity in the gem‐Methylation of Aromatic Hydrocarbons

  Angewandte Chemie International Edition · 2007 · 10.1002/anie.200604309

• Understanding the Failure of Direct CC Coupling in the Zeolite‐Catalyzed Methanol‐to‐Olefin Process

  Angewandte Chemie International Edition · 2006 · 10.1002/anie.200503824

• Nuclear symmetry energy and the neutron skin in neutron-rich nuclei

  Physical Review C · 2003 · 10.1103/physrevc.68.064307

• Ab Initio Calculations for Hydrocarbons: Enthalpy of Formation, Transition State Geometry, and Activation Energy for Radical Reactions

  The Journal of Physical Chemistry A · 2003 · 10.1021/jp021706d

• A shell-model description of 0+ intruder states in even-even nuclei

  Nuclear Physics A · 1987 · 10.1016/0375-9474(87)90439-8

• Coexistence in odd-mass nuclei

  Physics Reports · 1983 · 10.1016/0370-1573(83)90085-6

• Collective bands in even mass Sn isotopes

  Nuclear Physics A · 1979 · 10.1016/0375-9474(79)90653-5

Current projects

No projects listed.