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Browsing by Author DELEUZE, Michael

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Showing results 1 to 20 of 93
TitleTypeIssue Date
A benchmark theoretical study of the electron affinities of benzene and linear acenes
JOURNAL OF CHEMICAL PHYSICS, 129(8)
Journal Contribution2008
A benchmark theoretical study of the electronic ground state and of the singlet-triplet split of benzene and linear acenes
JOURNAL OF CHEMICAL PHYSICS, 131(22)
Journal Contribution2009
Ab initio and density functional theory calculation of the structure and vibrational properties of n-vertex closo-carboranes, n=5, 6 and 7
CHEMICAL PHYSICS, 271(1-2). p. 17-30
Journal Contribution2001
Aromaticity of giant polycyclic aromatic hydrocarbons with hollow sites: Super ring currents in super-rings.
CHEMISTRY-A EUROPEAN JOURNAL, 12(22). p. 5757-5769
Journal Contribution2006
Benchmark Dyson orbital study of the ionization spectrum and electron momentum distributions of ethanol in conformational equilibrium
JOURNAL OF PHYSICAL CHEMISTRY A, 112(38). p. 9083-9096
Journal Contribution2008
Benchmark theoretical study of the electric polarizabilities of naphthalene, anthracene and tetracene
JOURNAL OF CHEMICAL PHYSICS, 138, p. Article 24319
Journal Contribution2013
Benchmark theoretical study of the ionization energies, electron affinities and singlet-triplet energy gaps of azulene, phenanthrene, pyrene, chrysene and perylene
CHEMICAL PHYSICS, 406, p. 55-64
Journal Contribution2012
Benchmark theoretical study of the ionization threshold of benzene and oligoacenes
JOURNAL OF CHEMICAL PHYSICS, 119(6). p. 3106-3119
Journal Contribution2003
Bonding in negative ions: the role of d orbitals in the heavy analogues of pyridine and furan radical anions
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13(4). p. 1663-1668
Journal Contribution2011
Calculation of molecular response properties with the second-order coupled perturbed electron propagator
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 77(3). p. 625-640
Journal Contribution2000
Can Benzylic Amide [2]Catenane Rings Rotate on Graphite?
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 122(6). p. 1130-1143
Journal Contribution2000
Collision-energy-resolved Penning ionization electron spectroscopy of bromomethanes (CH3Br, CH2Br2, and CHBr3) by collision with He*(2(3)S) metastable atoms
JOURNAL OF CHEMICAL PHYSICS, 121(7). p. 3074-3086
Journal Contribution2004
Comparative study of the molecular structure of stilbene using molecular mechanics, Hartree-Fock, and density functional theories
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 549. p. 63-67
Journal Contribution2001
Comparison of Geant4-DNA simulation of S-values with other Monte Carlo codes
NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 319, p. 87-94
Journal Contribution2014
Computational study of the structural and vibrational properties of ten and twelve vertex closo-carboranes
CHEMICAL PHYSICS, 286(1). p. 45-61
Journal Contribution2003
Controlling the frequency of macrocyclic rotation in benzylic amide [2] catenanes
Journal of the American Chemical Society, 120. p. 6458-6467
Journal Contribution1998
Correlation effects in the valence ionization spectra of large conjugated molecules: p-Benzoquinone, anthracenequinone and pentacenequinone
JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA, 178. p. 61-79
Journal Contribution2010
Effect of Thermal Motions on the Structure and UV-Visible Electronic Spectra of Stilbene and Model Oligomers of Poly(p-Phenylene Vinylene)
J. Phys. Chem. A, 107(26). p. 5168-5180
Journal Contribution2003
Electron Momentum Spectroscopy of 1‑Butene: A Theoretical Analysis Using Molecular Dynamics and Molecular Quantum Similarity
JOURNAL OF PHYSICAL CHEMISTRY A, 117 (35), p. 8388-8398
Journal Contribution2013
Electron momentum spectroscopy of metal carbonyls: a reinvestigation of the role of nuclear dynamics
THEORETICAL CHEMISTRY ACCOUNTS, 131 (7), p. 1244
Journal Contribution2012
Showing results 1 to 20 of 93