- ORCID iD
- 0000-0001-6613-5707
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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
Crosstalk between glucocorticoid and mineralocorticoid receptors boosts glucocorticoid-induced killing of multiple myeloma cells
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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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- 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
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
Polyaddition synthesis using alkyne esters for the design of vinylogous urethane vitrimers
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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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- Journal Article
- A1
- open access
Hierarchies of quantum chemical descriptors induced by statistical analyses of domain occupation number operators
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Quantifying the conceptual problems associated with the isotropic NICS through analyses of its underlying density
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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
The influence of correlation on (de)localization indices from a valence bond perspective
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Interpreting the behavior of the NICSzz by resolving in orbitals, sign, and positions
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- PhD Thesis
- open access
Maximum probability domains : theoretical foundations and computational algorithms
(2016) -
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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- Conference Paper
- C3
- open access
Maximum probability domains
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Assessing the quality of new quantum chemical methods by comparison with Full CI exchange-correlation holes
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Performance of DFT methods in momentum space : quantum similarity measures versus moments of momentum
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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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Extended random phase approximation method for atomic excitation energies from correlated and variationally optimized second-order density matrices
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Efficient calculation of reduced density matrices from Slater determinant expansions
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Influence of electron correlation and degeneracy on the Fukui matrix and extension of frontier molecular orbital theory to correlated quantum chemical methods
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The Fukui matrix : Fukui functions exposed!
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- Conference Paper
- C3
- open access
Performance of DFT methodologies using momentum space quantum similarity on diatomic molecules