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| | Issue Date | Title | Contributor(s) | Type | Cat. |
| 1 | 2018 | Theoretical study on the elimination kinetics in the gas phase of allyl methyl compounds | Oliaey, Ahmad Reza; SHIROUDI, Abolfazl; Zahedi, Ehsan; DELEUZE, Michael | Journal Contribution | A1 |
| 2 | 2018 | Theoretical study on the mechanisms and kinetics of the β-elimination of 2,2-dihaloethyltrihalosilanes (X = F, Cl, Br) compounds: a DFT study along with a natural bond orbital analysis | Oliaey, Ahmad Reza; SHIROUDI, Abolfazl; Zahedi, Ehsan; DELEUZE, Michael | Journal Contribution | A1 |
| 3 | 2017 | Efficiency analysis of a solar photovoltaic array coupled with an electrolyser power unit: a case study | SHIROUDI, Abolfazl; DELEUZE, Michael; Mousavifar, Seyed Ahmad | Journal Contribution | A2 |
| 4 | 2017 | Reaction mechanisms and kinetics of the elimination processes of 2-chloroethylsilane and derivatives: A DFT study using CTST, RRKM, and BET theories | SHIROUDI, Abolfazl; Zahedi, Ehsan; Oliaey, Ahmad Reza; DELEUZE, Michael | Journal Contribution | A1 |
| 5 | 2017 | Understanding the kinetics and mechanism of thermal cheletropic elimination of N2 from (2,5-dihydro-1H-pyrrol-1-ium-1-ylidene) amide using RRKM and ELF theories | Zahedi, Ehsan; Mozaffari, Majid; Shahsavar, Farzaneh; SHIROUDI, Abolfazl; DELEUZE, Michael | Journal Contribution | A1 |
| 6 | 2017 | Kinetic and mechanistic study on the pyrolysis of 1,3-dihydroisothianaphthene-2,2-dioxide toward benzocyclobutene using RRKM and BET theories | Zahedi Ehsan; Mozaffari Majid; Yousefi Leyla; SHIROUDI, Abolfazl; DELEUZE, Michael | Journal Contribution | A1 |
| 7 | 2017 | Influence of molecular vibrations on the valence electron momentum distributions of adamantane | MORINI, Filippo; Watanabe, Noboru; Kojima, Masataka; DELEUZE, Michael; Takahashi, Masahiko | Journal Contribution | A1 |
| 8 | 2016 | Reaction mechanisms and kinetics of the O2 addition pathways upon the main thiophene-OH adduct: A theoretical study | SHIROUDI, Abolfazl; DELEUZE, Michael | Conference Material | C2 |
| 9 | 2016 | Quantum chemical and kinetic study of the oxidation mechanisms of thiophene initiated by hydroxyl radicals | SHIROUDI, Abolfazl; DELEUZE, Michael | Conference Material | C2 |
| 10 | 2016 | Reaction mechanisms and kinetics of the O-2 addition pathways to the main thiophene-OH adduct: a theoretical study | SHIROUDI, Abolfazl; DELEUZE, Michael | Journal Contribution | A1 |
| 11 | 2016 | Electron momentum spectroscopy of aniline taking account of nuclear dynamics in the initial electronic ground state | Farasat, M.; Shojaei, S.H.R.; MORINI, Filippo; Golzan, M. M.; DELEUZE, Michael | Journal Contribution | A1 |
| 12 | 2016 | Electron momentum spectroscopy of aniline taking account of nuclear dynamics in the initial electronic ground state | Farasat, M.; SHOJAEI KOHNEHSHAHRI, Reza; MORINI, Filippo; DELEUZE, Michael | Conference Material | C2 |
| 13 | 2015 | Reaction mechanisms and kinetics of the isomerization processes of naphthalene peroxy radicals | SHIROUDI, Abolfazl; DELEUZE, Michael | Journal Contribution | A1 |
| 14 | 2015 | Theoretical study of the oxidation mechanisms of thiophene initiated by hydroxyl radicals | SHIROUDI, Abolfazl; DELEUZE, Michael | Journal Contribution | A1 |
| 15 | 2015 | Theoretical Study of the Oxidation Mechanisms of Naphthalene Initiated by Hydroxyl Radicals: the O2 Addition Reaction Pathways | SHIROUDI, Abolfazl; DELEUZE, Michael; Canneaux, Sébastien | Journal Contribution | A1 |
| 16 | 2015 | Analytical and molecular dynamical investigations of the influence of molecular vibrations upon the (e, 2e) electron momentum distributions of furan | MORINI, Filippo; DELEUZE, Michael; Watanabe, N.; Takahashi, M. | Conference Material | C2 |
| 17 | 2015 | The role of molecular vibrations in the (e, 2e) electron momentum profiles of furan: New insights from analytical and molecular dynamics approaches | MORINI, Filippo; DELEUZE, Michael; Watanabe, N.; Takahashi, M. | Conference Material | C2 |
| 18 | 2015 | Theoretical study of molecular vibrations in electron momentum spectroscopy experiments on furan: An analytical versus a molecular dynamical approach | MORINI, Filippo; DELEUZE, Michael; Noboru, Watanabe; Masahiko, Takahashi | Journal Contribution | A1 |
| 19 | 2015 | Analytical and molecular dynamical investigations of the influence of molecular vibrations upon the (e,2e) electron momentum distributions of furan | MORINI, Filippo; DELEUZE, Michael; Watanabe, N.; Takahashi, M. | Proceedings Paper | C1 |
| 20 | 2015 | Electron Momentum Spectroscopy of Dimethyl Ether Taking Account of Nuclear Dynamics in the Electronic Ground State | MORINI, Filippo; Watanabe, N.; Kojima, M.; DELEUZE, Michael; Takahashi, M. | Journal Contribution | A1 |
| 21 | 2014 | Quantum chemical and kinetic study of the oxidation mechanisms of naphthalene initiated by hydroxyl radicals. II. The H abstraction pathway | SHIROUDI, Abolfazl; DELEUZE, Michael | Proceedings Paper | C2 |
| 22 | 2014 | Quantum chemical and kinetic study of the oxidation mechanisms of naphthalene initiated by hydroxyl radicals. I. The OH addition pathway | SHIROUDI, Abolfazl; DELEUZE, Michael; Canneaux, Sébastien | Proceedings Paper | C2 |
| 23 | 2014 | Theoretical Study of the Oxidation Mechanisms of Naphthalene Initiated by Hydroxyl Radicals: The H Abstraction Pathway | SHIROUDI, Abolfazl; DELEUZE, Michael | Journal Contribution | A1 |
| 24 | 2014 | Theoretical Study of the Oxidation Mechanisms of Naphthalene Initiated by Hydroxyl Radicals: The OH-Addition Pathway | SHIROUDI, Abolfazl; DELEUZE, Michael; Canneaux, Sébastien | Journal Contribution | A1 |
| 25 | 2014 | Exploring the electronic structure of biphenyl in momentum space | MORINI, Filippo; Reza Shojaei, S.H.; DELEUZE, Michael | Conference Material | C2 |
| 26 | 2014 | Green’s function study of the valence photoionization spectra of fluorene, carbazole and dibenzofuran | MORINI, Filippo; Reza Shojaei, S.H.; DELEUZE, Michael | Conference Material | C2 |
| 27 | 2014 | Reinvestigation of the metal carbonyls electron momentum spectroscopy: The role of nuclear dynamics | MORINI, Filippo; Hajgató, B.; DELEUZE, Michael | Conference Material | C2 |
| 28 | 2014 | Comparison of Geant4-DNA simulation of S-values with other Monte Carlo codes | André, Thierry; MORINI, Filippo; Karamitros, M.; Delorme, R.; Le Loirec, C.; Campos, L.; Champion, C.; Groetz, J.-E.; Fromm, M.; Bordage, M.-C.; Perrot, Y.; Barberet, Ph.; Bernal, M.A.; Brown, J.M.C.; DELEUZE, Michael; Francis, Z.; Ivanchenko, V.; Mascialino, B.; Zacharatou, C.; Bardiès, M.; Incerti, S. | Journal Contribution | A1 |
| 29 | 2014 | Momentum space analysis of the electronic structure of biphenyl | MORINI, Filippo; SHOJAEI KOHNEHSHAHRI, Reza; DELEUZE, Michael | Journal Contribution | A1 |
| 30 | 2014 | Theoretical study of the oxidation mechanisms of naphthalene initiated by hydroxyl radicals | SHIROUDI, Abolfazl; DELEUZE, Michael; MORINI, Filippo | Conference Material | C2 |
| 31 | 2014 | Flemish supercomputer center and computational chemistry at Hasselt University | MORINI, Filippo; DELEUZE, Michael | Conference Material | C2 |
| 32 | 2014 | Theoretical Chemistry in Belgium - A Topical Collection from Theoretical Chemistry Accounts | Champagne, Benoît; DELEUZE, Michael; De Proft, Frank; Leyssens, Tom | Book | B1 |
| 33 | 2013 | Theoretical chemistry in Belgium | Champagne, Benoit; DELEUZE, Michael; De Proft, Frank; Leyssens, Tom | Journal Contribution | A2 |
| 34 | 2013 | Benchmark theoretical study of the electric polarizabilities of naphthalene, anthracene and tetracene | HUZAK, Matija; DELEUZE, Michael | Journal Contribution | A1 |
| 35 | 2013 | Electron Momentum Spectroscopy of 1‑Butene: A Theoretical Analysis Using Molecular Dynamics and Molecular Quantum Similarity | SHOJAEI KOHNEHSHAHRI, Reza; Vandenbussche, Jelle; DELEUZE, Michael; Bultinck, Patrick | Journal Contribution | A1 |
| 36 | 2013 | Half-metallicity of graphene nanoribbons and related systems: a new quantum mechanical El Dorado for nanotechnologies... or a hype for materials scientists? | DELEUZE, Michael; HUZAK, Matija; HAJGATO, Balazs | Journal Contribution | A1 |
| 37 | 2013 | Valence one-electron and shake-up ionization bands of fluorene, carbazole and dibenzofuran (vol 417, pg 17, 2013) | SHOJAEI KOHNEHSHAHRI, Reza; MORINI, Filippo; DELEUZE, Michael | Journal Contribution | M |
| 38 | 2013 | Erratum to ‘‘Valence one-electron and shake-up ionization bands of fluorene, carbazole and dibenzofuran’’ [Chem. Phys. 417 (2013) 17–25] | SHOJAEI KOHNEHSHAHRI, Reza; MORINI, Filippo; DELEUZE, Michael | Journal Contribution | A1 |
| 39 | 2013 | Valence one-electron and shake-up ionization bands of fluorene, carbazole and dibenzofuran | SHOJAEI KOHNEHSHAHRI, Reza; MORINI, Filippo; DELEUZE, Michael | Journal Contribution | A1 |
| 40 | 2013 | Photoelectron and Electron Momentum Spectroscopy of Tetrahydrofuran from a Molecular Dynamical Perspective | SHOJAEI KOHNEHSHAHRI, Reza; MORINI, Filippo; DELEUZE, Michael | Journal Contribution | A1 |
| 41 | 2012 | Benchmark theoretical study of the ionization energies, electron affinities and singlet-triplet energy gaps of azulene, phenanthrene, pyrene, chrysene and perylene | HUZAK, Matija; HAJGATO, Balazs; DELEUZE, Michael | Journal Contribution | A1 |
| 42 | 2012 | Quenching of magnetism in hexagonal graphene nanoflakes by non-local electron correlation | HAJGATO, Balazs; DELEUZE, Michael | Journal Contribution | A1 |
| 43 | 2012 | Photoelectron and electron momentum spectroscopy of 1–butene at benchmark theoretical levels | Reza Shojaei, S. H.; MORINI, Filippo; Hajgató, B.; DELEUZE, Michael | Conference Material | C2 |
| 44 | 2012 | Electron momentum spectroscopy of metal carbonyls: a reinvestigation of the role of nuclear dynamics | HAJGATO, Balazs; MORINI, Filippo; DELEUZE, Michael | Journal Contribution | A1 |
| 45 | 2011 | Many-body calculations of molecular electric polarizabilities in asymptotically complete basis sets | Monten, Ruben; HAJGATO, Balazs; DELEUZE, Michael | Journal Contribution | A1 |
| 46 | 2011 | Half-metallicity and spin-contamination of the electronic ground state of graphene nanoribbons and related systems: An impossible compromise? | HUZAK, Matija; DELEUZE, Michael; HAJGATO, Balazs | Journal Contribution | A1 |
| 47 | 2011 | Bonding in negative ions: the role of d orbitals in the heavy analogues of pyridine and furan radical anions | HAJGATO, Balazs; De Proft, Frank; Szieberth, Denes; Tozer, David J.; DELEUZE, Michael; Geerlingsa, Paul; Nyulaszi, Laszlo | Journal Contribution | A1 |
| 48 | 2011 | Focal Point Analysis of the Singlet-Triplet Energy Gap of Octacene and Larger Acenes | HAJGATO, Balazs; HUZAK, Matija; DELEUZE, Michael | Journal Contribution | A1 |
| 49 | 2011 | Photoelectron and electron momentum spectroscopy of 1-butene at benchmark theoretical levels | SHOJAEI KOHNEHSHAHRI, Reza; MORINI, Filippo; HAJGATO, Balazs; DELEUZE, Michael | Journal Contribution | A1 |
| 50 | 2010 | Electron Momentum Spectroscopy of pyrimidine at the benchmark ADC(3) level | SHOJAEI KOHNEHSHAHRI, Reza; HAJGATO, Balazs; DELEUZE, Michael | Journal Contribution | A1 |
| 51 | 2010 | Correlation effects in the valence ionization spectra of large conjugated molecules: p-Benzoquinone, anthracenequinone and pentacenequinone | DELEUZE, Michael; KNIPPENBERG, Stefan | Journal Contribution | A1 |
| 52 | 2010 | Electron Momentum Spectroscopy of Norbornadiene at the Benchmark ADC(3) Level | MORINI, Filippo; HAJGATO, Balazs; DELEUZE, Michael | Journal Contribution | A1 |
| 53 | 2010 | Photoelectron spectra and (e, 2 e) electron momentum distributions of n–hexane: Thermostatistical calculations and conformational fingerprints | MORINI, Filippo; KNIPPENBERG, Stefan; DELEUZE, Michael; Hajgató, B. | Conference Material | C2 |
| 54 | 2010 | Electron momentum spectroscopy of large n–alkane chains: tracking fingerprints for methylenic hyperconjugation | DELEUZE, Michael; MORINI, Filippo; KNIPPENBERG, Stefan; Hajgató, B. | Conference Material | C2 |
| 55 | 2010 | Probing electron correlation and nuclear dynamics in Momentum Space | DELEUZE, Michael; HAJGATO, Balazs; MORINI, Filippo; KNIPPENBERG, Stefan | Journal Contribution | A1 |
| 56 | 2010 | Quantum Chemical Study of Conformational Fingerprints in the Photoelectron Spectra and (e, 2e) Electron Momentum Distributions of n-Hexane | MORINI, Filippo; KNIPPENBERG, Stefan; DELEUZE, Michael; HAJGATO, Balazs | Journal Contribution | A1 |
| 57 | 2010 | Imaging orbital distortions induced by conformational rearrangements and bond breakings in momentum space | DELEUZE, Michael; Hajgató, B.; MORINI, Filippo | Conference Material | C2 |
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