Research Explorer

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Researcher

Guillaume Acke

Awards & Distinctions

32 Results

2024

Breaking the symmetry dilemma : quantum chemical generator coordinates for novel method development

Xeno De VriendtPatrick BultinckGuillaume Acke

Quantum information patterns between atoms in a molecule

Daria Van HendeRuben Van der StichelenPatrick BultinckGuillaume Acke

A1 Journal Article in CHEMISTRY-A EUROPEAN JOURNAL

2023

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

Crosstalk between glucocorticoid and mineralocorticoid receptors boosts glucocorticoid-induced killing of multiple myeloma cells

Dorien ClarisseStefan PrekovicPhilip VlummensEleni StaessensKarlien Van WesemaelJonathan ThommisDaria FijalkowskaGuillaume AckeWilbert ZwartIlse M. Beck et al.

A1 Journal Article in CELLULAR AND MOLECULAR LIFE SCIENCES

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

Spin-constrained Hartree-Fock and the generator coordinate method for the 2-site Hubbard model

Stijn De BaerdemackerAmir AyatiHugh G. A. BurtonXeno De VriendtPatrick BultinckGuillaume Acke

2022

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

Design, implementation and application of a semantic computational toolbox for novel electronic structure method development

Laurent LemmensPatrick BultinckGuillaume Acke

Uncovering Clar's aromatic pi-sextet rule in the Hubbard model using Maximum Probability Domain Partitions

Daria Van HendeLaurent LemmensStijn De BaerdemackerDimitri Van NeckPatrick BultinckGuillaume Acke

A1 Journal Article in JOURNAL OF COMPUTATIONAL CHEMISTRY

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

2021

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

GQCP : the Ghent quantum chemistry package

Laurent LemmensXeno De VriendtDaria Van HendeTobias HuysentruytPatrick BultinckGuillaume Acke

A1 Journal Article in JOURNAL OF CHEMICAL PHYSICS

Polyaddition synthesis using alkyne esters for the design of vinylogous urethane vitrimers

Yann SpiesschaertJens DanneelsNiels Van HerckMarc GuerreGuillaume AckeJohan WinneFilip Du Prez

A1 Journal Article in MACROMOLECULES

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

2020

Hierarchies of quantum chemical descriptors induced by statistical analyses of domain occupation number operators

Guillaume AckeStijn De BaerdemackerAngel Martin PendasPatrick Bultinck

A1 Journal Article in WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE

2019

Quantifying the conceptual problems associated with the isotropic NICS through analyses of its underlying density

Guillaume AckeSofie Van DammeRemco WA HavenithPatrick Bultinck

A1 Journal Article in PHYSICAL CHEMISTRY CHEMICAL PHYSICS

2018

A polynomial-scaling algorithm for computing the probability of observing specified numbers of electrons in multiple domains using correlation functions

Paul AyersGuillaume AckeStijn FiasDebajit ChakrabortyPatrick Bultinck

Bookchapter in Theoretical and quantum chemistry at the dawn of the 21st century

Interpreting the behavior of the NICSzz by resolving in orbitals, sign, and positions

Guillaume AckeSofie Van DammeRemco HavenithPatrick Bultinck

A1 Journal Article in JOURNAL OF COMPUTATIONAL CHEMISTRY

The influence of correlation on (de)localization indices from a valence bond perspective

Guillaume AckePatrick Bultinck

A1 Journal Article in JOURNAL OF MOLECULAR MODELING

2016

Can the current density map topology be extracted from the nucleus independent chemical shifts?

Sofie Van DammeGuillaume AckeRemco HavenithPatrick Bultinck

A1 Journal Article in PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Constrained CI calculations to investigate charge transfer and the effects of the integer nature of the electron

Mario Van RaemdonckStijn De BaerdemackerGuillaume AckeFrank De ProftDimitri Van NeckPatrick Bultinck

Maximum probability domains : theoretical foundations and computational algorithms

Guillaume AckePatrick Bultinck

Maximum probability domains for Hubbard models

Guillaume AckeStijn De BaerdemackerPieter ClaeysMario Van RaemdonckWard PoelmansDimitri Van NeckPatrick Bultinck

A1 Journal Article in MOLECULAR PHYSICS

2015

Maximum probability domains

Guillaume AckeBenoît BraïdaPatrick BultinckÁngel Martín Pendas

2014

Assessing the quality of new quantum chemical methods by comparison with Full CI exchange-correlation holes

Guillaume AckeHelen van AggelenPaul W AyersDimitri Van NeckPatrick BultinckCarlos Cardenas

2013

Assessing the quality of new quantum chemical methods by comparison with Full CI exchange-correlation holes

Guillaume AckeHelen van AggelenPaul W AyersPatrick BultinckCarlos Cardenas

Extended random phase approximation method for atomic excitation energies from correlated and variationally optimized second-order density matrices

Helen van AggelenBrecht VerstichelGuillaume AckeMatthias DegrootePatrick BultinckPaul W AyersDimitri Van Neck

A1 Journal Article in COMPUTATIONAL AND THEORETICAL CHEMISTRY

Performance of DFT methods in momentum space : quantum similarity measures versus moments of momentum

Jelle VandenbusscheGuillaume AckePatrick Bultinck

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

2012

Efficient calculation of reduced density matrices from Slater determinant expansions

Guillaume AckePatrick BultinckKoen De Bosschere

Influence of electron correlation and degeneracy on the Fukui matrix and extension of frontier molecular orbital theory to correlated quantum chemical methods

Patrick BultinckDimitri Van NeckGuillaume AckePaul W Ayers

A1 Journal Article in PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Performance of DFT methodologies using momentum space quantum similarity on diatomic molecules

Jelle VandenbusscheGuillaume AckePatrick Bultinck

The Fukui matrix : Fukui functions exposed!

Patrick BultinckGuillaume AckeDorien ClarisseDimitri Van NeckPaul W Ayers