- ORCID iD
- 0000-0003-2766-2672
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- Book Chapter
- open access
Spin-constrained Hartree-Fock and the generator coordinate method for the 2-site Hubbard model
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- Journal Article
- A1
- open access
Extending conceptual density functional theory toward first-order reduced density matrices : an open subsystems viewpoint on the Fukui matrix
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- Journal Article
- A1
- open access
Impact of conformation and intramolecular interactions on vibrational circular dichroism spectra identified with machine learning
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- Journal Article
- A2
- open access
Capturing correlation in the spin frustrated H3-ring using the generator coordinate method and spin-constrained generalised Hartree-Fock states
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Chemical response functions in (quasi-)degenerate states
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- Journal Article
- A1
- open access
Uncovering phase transitions that underpin the flat-planes in the tilted Hubbard model using subsystems and entanglement measures
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- Journal Article
- A1
- open access
Near-exact treatment of seniority-zero ground and excited states with a Richardson-Gaudin mean-field
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- Journal Article
- A1
- open access
Three-dimensional fully pi-conjugated macrocycles : when 3D-aromatic and when 2D-aromatic-in-3D?
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- Journal Article
- A1
- open access
Constrained iterative Hirshfeld charges : a variational approach
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- Journal Article
- A1
- open access
Analyzing the behavior of spin phases in external magnetic fields by means of spin-constrained states
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- Journal Article
- A1
- open access
Uncovering Clar's aromatic pi-sextet rule in the Hubbard model using Maximum Probability Domain Partitions
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- Journal Article
- A1
- open access
Exploring machine learning methods for absolute configuration determination with vibrational circular dichroism
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Quantifying delocalization and static correlation errors by imposing (spin)population redistributions through constraints on atomic domains
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- Journal Article
- A1
- open access
GQCP : the Ghent quantum chemistry package
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A combined Raman optical activity and vibrational circular dichroism study on artemisinin-type products
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- Journal Article
- A1
- open access
Hierarchies of quantum chemical descriptors induced by statistical analyses of domain occupation number operators
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- Journal Article
- A1
- open access
Richardson-Gaudin mean-field for strong correlation in quantum chemistry
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CFA-18 : a homochiral metal-organic framework (MOF) constructed from rigid enantiopure bistriazolate linker molecules
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- Journal Article
- A1
- open access
Comparative study of the vibrational optical activity techniques in structure elucidation : the case of galantamine
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A new type of zoomorphic brooch : sculptural Gallo- Roman squirrel brooches with enamel inlay
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- Journal Article
- A1
- open access
The effect of protein backbone hydration on the amide vibrations in Raman and Raman optical activity spectra
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Quantifying the conceptual problems associated with the isotropic NICS through analyses of its underlying density
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Damme drukt zijn stempel
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- Journal Article
- A1
- open access
Absolute configuration and biological profile of pyrazoline enantiomers as MAO inhibitory activity
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A polynomial-scaling algorithm for computing the probability of observing specified numbers of electrons in multiple domains using correlation functions
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- Journal Article
- A1
- open access
Conformational disorder and dynamics of proteins sensed by Raman optical activity
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- Journal Article
- A1
- open access
Covalency and ionicity do not oppose each other : relationship between Si-O bond character and basicity of siloxanes
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Variational information-theoretic atoms-in-molecules
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- Journal Article
- A1
- open access
The influence of correlation on (de)localization indices from a valence bond perspective
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- Journal Article
- A1
- open access
Information-theoretic approaches to atoms-in-molecules : Hirshfeld family of partitioning schemes
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The influence of the exchange-correlation functional on the non-interacting kinetic energy and its implications for orbital-free density functional approximations
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- Journal Article
- A1
- open access
Triplet state homoaromaticity : concept, computational validation and experimental relevance
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- Journal Article
- A1
- open access
A simple algorithm for the Kohn-Sham inversion problem applicable to general target densities
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- Journal Article
- A1
- open access
Method for making 2-electron response reduced density matrices approximately N-representable
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- Conference Paper
- C3
- open access
Characterisation of magnesium ascorbyl phosphate, a raw material in cell therapy
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Interpreting the behavior of the NICSzz by resolving in orbitals, sign, and positions
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- Journal Article
- A1
- open access
Direct variational determination of the two-electron reduced density matrix for doubly occupied-configuration-interaction wave functions : the influence of three-index N-representability conditions
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Fractional nuclear charge approach to isolated anion densities for Hirshfeld partitioning methods
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Roman-provincial coin from Methymna (Lesbos) found in Merendree (Oost-Vlaanderen)
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Model-averaging of ab initio spectra for the absolute configuration assignment via vibrational circular dichroism
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- Journal Article
- A1
- open access
Analysis of molecular and (di)atomic dual-descriptor functions and matrices
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- Journal Article
- A1
- open access
Strategies for extending geminal-based wavefunctions : open shells and beyond
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4th International conference on chemical bonding
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When is the Fukui function not normalized? : the danger of inconsistent energy interpolation models in density functional theory
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Atom and bond Fukui functions and matrices : a Hirshfeld-I atoms-in-molecule approach
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Absolute configuration of the antimalarial erythro-mefloquine : vibrational circular dichroism and X-ray diffraction studies of mefloquine and its thiourea derivative
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Performance of Shannon-entropy compacted N-electron wave functions for configuration interaction methods
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Can the current density map topology be extracted from the nucleus independent chemical shifts?
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- Journal Article
- A1
- open access
Maximum probability domains for Hubbard models
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Constrained CI calculations to investigate charge transfer and the effects of the integer nature of the electron
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- Journal Article
- A1
- open access
Stereochemistry of the brivaracetam diastereoisomers
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Exploring the role of the 3-center-4-electron bond in hypervalent λ³-iodanes using the methodology of domain averaged Fermi holes
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The effect of hydrogen bond strength on emission properties in 2-(2'-hydroxyphenyl)imidazo[1,2-a]pyridines
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- Conference Paper
- C3
- open access
Maximum probability domains
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- Journal Article
- A1
- open access
Polynomial scaling approximations and dynamic correlation corrections to doubly occupied configuration interaction wave functions
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Variational optimization of the second-order density matrix corresponding to a seniority-zero configuration interaction wave function
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- Journal Article
- A1
- open access
Three-dimensional networks containing rectangular Sr-4 and Ba-4 units : synthesis, structure, bonding, and potential application for Ne gas separation
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Elucidation of the absolute configuration of rhizopine by chiral supercritical fluid chromatography and vibrational circular dichroism
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- Journal Article
- A1
- open access
FA-SIFT study of the reactions of H₃O⁺∙(H₂O)n (n=0, 1, 2), NO⁺ and O₂˙⁺ with the terpenoid aldehydes citral, citronellal and myrtenal and their alcohol analogues
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- Journal Article
- A1
- open access
Chiroptical studies on brevianamide B : vibrational and electronic circular dichroism confronted
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- Journal Article
- A1
- open access
Six questions on topology in theoretical chemistry
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- Journal Article
- A1
- open access
A problematic issue for atoms in molecules: impact of (quasi-)degenerate states on Quantum Theory Atoms in Molecules and Hirshfeld-I properties
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- Conference Paper
- C3
- open access
Doping of CeO2 as a tunable buffer layer for coated superconductors: a DFT study of mechanical and electronic properties
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More insight in multiple bonding with valence bond theory
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- Journal Article
- A1
- open access
Ring currents in benzo- and benzocyclobutadieno-annelated biphenylene derivatives
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- Journal Article
- A1
- open access
Can the electronegativity equalization method predict spectroscopic properties?
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- Journal Article
- A1
- open access
A hybrid configuration interaction treatment based on seniority number and excitation schemes
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Strength by joining methods: combining synthesis with NMR, IR, and vibrational circular dichroism spectroscopy for the determination of the relative configuration in hemicalide
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- Conference Paper
- C3
- open access
Hirshfeld-I charges : from molecules to solids : implementation, pitfalls and applications
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Nonvariational orbital optimization techniques for the AP1roG wave function
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- Journal Article
- A1
- open access
Deriving the Hirshfeld partitioning using distance metrics
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- Conference Paper
- C3
- open access
How to calculate the electrostatic potential for systems with (quasi-) degenerate ground states
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- Journal Article
- A1
- open access
Aliovalent doping of CeO2 : DFT study of oxidation state and vacancy effects
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Tribenzotriquinacene receptors for C60 fullerene rotors : towards C3 symmetrical chiral stators for unidirectionally operating nanoratchets
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Projected seniority-two orbital optimization of the antisymmetric product of one-reference orbital geminal
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- Journal Article
- A1
- open access
Efficient description of strongly correlated electrons with mean-field cost
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Axially chiral BODIPYs
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- Journal Article
- A1
- open access
The influence of orbital rotation on the energy of closed-shell wavefunctions
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- Journal Article
- A1
- open access
Simple and inexpensive perturbative correction schemes for antisymmetric products of nonorthogonal geminals
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How to compute the Fukui matrix and function for systems with (quasi-)degenerate states
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Assessing the quality of new quantum chemical methods by comparison with Full CI exchange-correlation holes
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- Journal Article
- A1
- open access
Tetravalent doping of CeO2 : the impact of valence electron character on group IV dopant influence
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Statistical validation of absolute configuration assignment in vibrational optical activity
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Mechanistic and chiroptical studies on the desulfurization of epidithiodioxopiperazines reveal universal retention of configuration at the bridgehead carbon atoms
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Atomic charges and the electrostatic potential are ill-defined in degenerate ground states
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Electron momentum spectroscopy of 1-butene : a theoretical analysis using molecular dynamics and molecular quantum similarity
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Performance of DFT methods in momentum space : quantum similarity measures versus moments of momentum
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Stereochemistry of the Tadalafil diastereoisomers : a critical assessment of vibrational circular dichroism, electronic circular dichroism, and optical rotatory dispersion
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Removal of the pyridine directing group from alpha-substituted N-(pyridin-2-yl)piperidines obtained via directed Ru-catalyzed sp³ C-H functionalization
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- Journal Article
- A1
- open access
Bond Fukui indices: comparison of frozen molecular orbital and finite differences through Mulliken populations
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Synthesis of the natural product building block 5-(3-bromophenyl)-4-hydroxy-5-methylhexan-2-one and its chiral characterization by using chiroptical spectroscopy
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- Conference Paper
- C3
- open access
Variational determination of the two-particle reduced density matrix on the GPU
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- Conference Paper
- C3
- open access
Richardson-Gaudin integrable systems (and beyond) for strongly correlated quantum many-body systems
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- Conference Paper
- C3
- open access
Calculating Hirschfeld-I charges in solids: implementation, pitfalls and applications
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Aromaticity of closed-shell charged polybenzenoid hydrocarbons
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Enantio- and diastereoselective palladium catalysed arylative and vinylative allene carbocyclisation cascades
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- Conference Paper
- C3
- open access
Assessing the quality of new quantum chemical methods by comparison with Full CI exchange-correlation holes
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- Conference Paper
- C3
- open access
Calculating Hirshfeld-I charges in solids: implementation, pitfalls and applications
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A new mean-field method suitable for strongly correlated electrons : computationally facile antisymmetric products of nonorthogonal geminals
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Extended random phase approximation method for atomic excitation energies from correlated and variationally optimized second-order density matrices