Research Explorer

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Project

Discovering chemical rules and concepts using explainable deep learning.

Outputs and Outcomes

Publications

Extending conceptual density functional theory toward first-order reduced density matrices : an open subsystems viewpoint on the Fukui matrix

Guillaume AckeDaria Van HendeXeno De VriendtPatrick Bultinck

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

Impact of conformation and intramolecular interactions on vibrational circular dichroism spectra identified with machine learning

Tom VermeyenAna CunhaPatrick BultinckWouter Herrebout

A1 Journal Article in COMMUNICATIONS CHEMISTRY

Pushing the boundaries of VCD spectroscopy in natural product chemistry

Tom VermeyenAndrea N. L. BatistaAlessandra L. ValverdeWouter HerreboutJoão M. Batista Jr

A1 Journal Article in PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Capturing correlation in the spin frustrated H3-ring using the generator coordinate method and spin-constrained generalised Hartree-Fock states

Xeno De VriendtJohn De VosStijn De BaerdemackerPatrick BultinckGuillaume Acke

A2 Journal Article in MOLECULAR PHYSICS

Uncovering phase transitions that underpin the flat-planes in the tilted Hubbard model using subsystems and entanglement measures

Xeno De VriendtDaria Van HendeStijn De BaerdemackerPatrick BultinckGuillaume Acke

A1 Journal Article in JOURNAL OF CHEMICAL PHYSICS

Analyzing the behavior of spin phases in external magnetic fields by means of spin-constrained states

Laurent LemmensXeno De VriendtPatrick BultinckGuillaume Acke

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

Exploring machine learning methods for absolute configuration determination with vibrational circular dichroism

Tom VermeyenJure BrenceRobin Van EchelpoelRoy AertsGuillaume AckePatrick BultinckWouter Herrebout

A1 Journal Article in PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Quantifying delocalization and static correlation errors by imposing (spin)population redistributions through constraints on atomic domains

Xeno De VriendtLaurent LemmensStijn De BaerdemackerPatrick BultinckGuillaume Acke

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

GQCP : the Ghent quantum chemistry package

Laurent LemmensXeno De VriendtDaria Van HendeTobias HuysentruytPatrick BultinckGuillaume Acke

A1 Journal Article in JOURNAL OF CHEMICAL PHYSICS