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Researcher
Patrick Bultinck
Profile
Projects
Publications & Research Data
Activities
Awards & Distinctions
Patents
355
Results
2026
The role of the parameter landscape in Hartree–Fock quantum computing benchmarks
Ruben Van der Stichelen
Robbe Bohy
Patrick Bultinck
Guillaume Acke
U
Journal Article
in
The Journal of Chemical Physics
2026
2025
Quantum Information Theory of Conceptual Open Quantum Systems
Daria Van Hende
Patrick Bultinck
Guillaume Acke
Dissertation
2025
2024
Breaking the symmetry dilemma : quantum chemical generator coordinates for novel method development
Xeno De Vriendt
Patrick Bultinck
Guillaume Acke
Dissertation
2024
Quantum information patterns between atoms in a molecule
Daria Van Hende
Ruben Van der Stichelen
Patrick Bultinck
Guillaume Acke
A1
Journal Article
in
CHEMISTRY-A EUROPEAN JOURNAL
2024
Variational Hirshfeld partitioning : general framework and the additive variational Hirshfeld partitioning method
Farnaz Heidar-Zadeh
Carlos Castillo-Orellana
Maximilian van Zyl
Leila Pujal
Toon Verstraelen
Patrick Bultinck
Esteban Vöhringer-Martinez
Paul W. Ayers
A1
Journal Article
in
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
2024
2023
Capturing correlation in the spin frustrated H3-ring using the generator coordinate method and spin-constrained generalised Hartree-Fock states
Xeno De Vriendt
John De Vos
Stijn De Baerdemacker
Patrick Bultinck
Guillaume Acke
A2
Journal Article
in
MOLECULAR PHYSICS
2023
Extending conceptual density functional theory toward first-order reduced density matrices : an open subsystems viewpoint on the Fukui matrix
Guillaume Acke
Daria Van Hende
Xeno De Vriendt
Patrick Bultinck
A1
Journal Article
in
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
2023
Impact of conformation and intramolecular interactions on vibrational circular dichroism spectra identified with machine learning
Tom Vermeyen
Ana Cunha
Patrick Bultinck
Wouter Herrebout
A1
Journal Article
in
COMMUNICATIONS CHEMISTRY
2023
Machine learning for vibrational circular dichroism : constructing novel and accelerating established applications
Tom Vermeyen
Wouter Herrebout
Patrick Bultinck
Dissertation
2023
Spin-constrained Hartree-Fock and the generator coordinate method for the 2-site Hubbard model
Stijn De Baerdemacker
Amir Ayati
Hugh G. A. Burton
Xeno De Vriendt
Patrick Bultinck
Guillaume Acke
Bookchapter
2023
2022
Analyzing the behavior of spin phases in external magnetic fields by means of spin-constrained states
Laurent Lemmens
Xeno De Vriendt
Patrick Bultinck
Guillaume Acke
A1
Journal Article
in
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
2022
Chemical response functions in (quasi-)degenerate states
Patrick Bultinck
Carlos Cardenas
Bookchapter
in
Conceptual density functional theory : towards a new chemical reactivity theory
2022
Constrained iterative Hirshfeld charges : a variational approach
Leila Pujal
Maximilian Van Zyl
Esteban Vöhringer-Martinez
Toon Verstraelen
Patrick Bultinck
Paul W. Ayers
Farnaz Heidar-Zadeh
A1
Journal Article
in
JOURNAL OF CHEMICAL PHYSICS
2022
Design, implementation and application of a semantic computational toolbox for novel electronic structure method development
Laurent Lemmens
Patrick Bultinck
Guillaume Acke
Dissertation
2022
Near-exact treatment of seniority-zero ground and excited states with a Richardson-Gaudin mean-field
Charles-Émile Fecteau
Samuel Cloutier
Jean-David Moisset
Jeremy Boulay
Patrick Bultinck
Alexandre Faribault
Paul A. Johnson
A1
Journal Article
in
JOURNAL OF CHEMICAL PHYSICS
2022
Three-dimensional fully pi-conjugated macrocycles : when 3D-aromatic and when 2D-aromatic-in-3D?
Ouissam El Bakouri
Dariusz W. Szczepanik
Kjell Jorner
Rabia Ayub
Patrick Bultinck
Miquel Sola
Henrik Ottosson
A1
Journal Article
in
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
2022
Uncovering Clar's aromatic pi-sextet rule in the Hubbard model using Maximum Probability Domain Partitions
Daria Van Hende
Laurent Lemmens
Stijn De Baerdemacker
Dimitri Van Neck
Patrick Bultinck
Guillaume Acke
A1
Journal Article
in
JOURNAL OF COMPUTATIONAL CHEMISTRY
2022
Uncovering phase transitions that underpin the flat-planes in the tilted Hubbard model using subsystems and entanglement measures
Xeno De Vriendt
Daria Van Hende
Stijn De Baerdemacker
Patrick Bultinck
Guillaume Acke
A1
Journal Article
in
JOURNAL OF CHEMICAL PHYSICS
2022
2021
Exploring machine learning methods for absolute configuration determination with vibrational circular dichroism
Tom Vermeyen
Jure Brence
Robin Van Echelpoel
Roy Aerts
Guillaume Acke
Patrick Bultinck
Wouter Herrebout
A1
Journal Article
in
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
2021
GQCP : the Ghent quantum chemistry package
Laurent Lemmens
Xeno De Vriendt
Daria Van Hende
Tobias Huysentruyt
Patrick Bultinck
Guillaume Acke
A1
Journal Article
in
JOURNAL OF CHEMICAL PHYSICS
2021
Quantifying delocalization and static correlation errors by imposing (spin)population redistributions through constraints on atomic domains
Xeno De Vriendt
Laurent Lemmens
Stijn De Baerdemacker
Patrick Bultinck
Guillaume Acke
A1
Journal Article
in
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
2021
2020
A combined Raman optical activity and vibrational circular dichroism study on artemisinin-type products
Jonathan Bogaerts
Filip Desmet
Roy Aerts
Patrick Bultinck
Wouter Herrebout
Christian Johannessen
A1
Journal Article
in
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
2020
CFA-18 : a homochiral metal-organic framework (MOF) constructed from rigid enantiopure bistriazolate linker molecules
Katharina Knippen
Bjoern Bredenkoetter
Lisa Kanschat
Maryana Kraft
Tom Vermeyen
Wouter Herrebout
Kunihisa Sugimoto
Patrick Bultinck
Dirk Volkmer
A1
Journal Article
in
DALTON TRANSACTIONS
2020
Hierarchies of quantum chemical descriptors induced by statistical analyses of domain occupation number operators
Guillaume Acke
Stijn De Baerdemacker
Angel Martin Pendas
Patrick Bultinck
A1
Journal Article
in
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
2020
Richardson-Gaudin mean-field for strong correlation in quantum chemistry
Paul A. Johnson
Charles-Emile Fecteau
Frederic Berthiaume
Samuel Cloutier
Laurie Carrier
Marianne Gratton
Patrick Bultinck
Stijn De Baerdemacker
Dimitri Van Neck
Peter Limacher
et al.
A1
Journal Article
in
JOURNAL OF CHEMICAL PHYSICS
2020
2019
A new type of zoomorphic brooch : sculptural Gallo- Roman squirrel brooches with enamel inlay
Patrick Bultinck
Ann Verlaeckt
Stijn Heeren
A4
Journal Article
in
INSTRUMENTUM
2019
Absolute configuration and biological profile of pyrazoline enantiomers as MAO inhibitory activity
Umut Salgin Goksen
Sevgi Sarigul
Patrick Bultinck
Wouter Herrebout
Ilknur Dogan
Kemal Yelekci
Gulberk Ucar
Nesrin Gokhan Kelekci
A1
Journal Article
in
CHIRALITY
2019
Comparative study of the vibrational optical activity techniques in structure elucidation : the case of galantamine
Ewoud De Gussem
Kourosch Abbaspour Tehrani
Wouter A. Herrebout
Patrick Bultinck
Christian Johannessen
A1
Journal Article
in
ACS OMEGA
2019
Damme drukt zijn stempel
Patrick Bultinck
Ann Verlaeckt
Article in a magazine
2019
Quantifying the conceptual problems associated with the isotropic NICS through analyses of its underlying density
Guillaume Acke
Sofie Van Damme
Remco WA Havenith
Patrick Bultinck
A1
Journal Article
in
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
2019
The effect of protein backbone hydration on the amide vibrations in Raman and Raman optical activity spectra
Carl Mensch
Patrick Bultinck
Christian Johannessen
A1
Journal Article
in
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
2019
2018
A polynomial-scaling algorithm for computing the probability of observing specified numbers of electrons in multiple domains using correlation functions
Paul Ayers
Guillaume Acke
Stijn Fias
Debajit Chakraborty
Patrick Bultinck
Bookchapter
in
Theoretical and quantum chemistry at the dawn of the 21st century
2018
A simple algorithm for the Kohn-Sham inversion problem applicable to general target densities
Kati Finzel
Paul W Ayers
Patrick Bultinck
A1
Journal Article
in
THEORETICAL CHEMISTRY ACCOUNTS
2018
Characterisation of magnesium ascorbyl phosphate, a raw material in cell therapy
Xiaolong Xu
Magdalena Woźniczka
Toon Verstraelen
Kristof Van Hecke
Patrick Bultinck
Carl Mensch
Dieter Buyst
Eric Deconinck
Evelien Wynendaele
Karen Herman
et al.
C3
Conference
2018
Conformational disorder and dynamics of proteins sensed by Raman optical activity
Carl Mensch
Patrick Bultinck
Christian Johannessen
A1
Journal Article
in
ACS OMEGA
2018
Covalency and ionicity do not oppose each other : relationship between Si-O bond character and basicity of siloxanes
Malte Fugel
Maxie F Hesse
Rumpa Pal
Jens Beckmann
Dylan Jayatilaka
Michael J Turner
Amir Karton
Patrick Bultinck
Graham S Chandler
Simon Grabowsky
A1
Journal Article
in
CHEMISTRY-A EUROPEAN JOURNAL
2018
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
Diego R Alcoba
Alicia Torre
Luis Lain
Gustavo E Massaccesi
Ofelia B Ona
Eduardo M Honore
Ward Poelmans
Dimitri Van Neck
Patrick Bultinck
Stijn De Baerdemacker
A1
Journal Article
in
JOURNAL OF CHEMICAL PHYSICS
2018
Information-theoretic approaches to atoms-in-molecules : Hirshfeld family of partitioning schemes
Farnaz Heidar-Zadeh
Paul W Ayers
Toon Verstraelen
Ivan Vinogradov
Esteban Vohringer-Martinez
Patrick Bultinck
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY A
2018
Interpreting the behavior of the NICSzz by resolving in orbitals, sign, and positions
Guillaume Acke
Sofie Van Damme
Remco Havenith
Patrick Bultinck
A1
Journal Article
in
JOURNAL OF COMPUTATIONAL CHEMISTRY
2018
Method for making 2-electron response reduced density matrices approximately N-representable
Caitlin Lanssens
Paul W Ayers
Dimitri Van Neck
Stijn De Baerdemacker
Klaas Gunst
Patrick Bultinck
A1
Journal Article
in
JOURNAL OF CHEMICAL PHYSICS
2018
The influence of correlation on (de)localization indices from a valence bond perspective
Guillaume Acke
Patrick Bultinck
A1
Journal Article
in
JOURNAL OF MOLECULAR MODELING
2018
The influence of the exchange-correlation functional on the non-interacting kinetic energy and its implications for orbital-free density functional approximations
Kati Finzel
Patrick Bultinck
A1
Journal Article
in
ACTA PHYSICO-CHIMICA SINICA
2018
Triplet state homoaromaticity : concept, computational validation and experimental relevance
Kjell Jorner
Burkhard O Jahn
Patrick Bultinck
Henrik Ottosson
A1
Journal Article
in
CHEMICAL SCIENCE
2018
Unravelling structural motifs of intrinsically disordered proteins employing Raman optical activity : understanding the basis of neurodegenerative diseases
Carl Mensch
Christian Johannessen
Patrick Bultinck
Dissertation
2018
Variational information-theoretic atoms-in-molecules
Farnaz Heidar Zadeh
Toon Verstraelen
Esteban Vohringer-Martinez
Patrick Bultinck
Paul Ayers
C3
Conference
2018
2017
Analysis of molecular and (di)atomic dual-descriptor functions and matrices
Diego R Alcoba
Ofelia B Ona
Alicia Torre
Luis Lain
Patrick Bultinck
A1
Journal Article
in
JOURNAL OF MOLECULAR MODELING
2017
Fractional nuclear charge approach to isolated anion densities for Hirshfeld partitioning methods
Farnaz Heidar Zadeh
Paul W Ayers
Patrick Bultinck
A1
Journal Article
in
JOURNAL OF MOLECULAR MODELING
2017
Model-averaging of ab initio spectra for the absolute configuration assignment via vibrational circular dichroism
Guglielmo Monaco
Francesco Aquino
Riccardo Zanasi
Wouter Herrebout
Patrick Bultinck
Antonio Massa
A1
Journal Article
in
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
2017
Roman-provincial coin from Methymna (Lesbos) found in Merendree (Oost-Vlaanderen)
Koenraad Verboven
Patrick Bultinck
A2
Journal Article
in
REVUE BELGE DE NUMISMATIQUE ET DE SIGILLOGRAPHIE = BELGISCH TIJDSCHRIFT VOOR NUMISMATIEK EN ZEGELKUNDE
2017
Strategies for extending geminal-based wavefunctions : open shells and beyond
Paul A Johnson
Peter A Limacher
Taewon D Kim
Michael Richer
Ramon Alain Miranda-Quintana
Farnaz Heidar Zadeh
Paul W Ayers
Patrick Bultinck
Stijn De Baerdemacker
Dimitri Van Neck
A1
Journal Article
in
COMPUTATIONAL AND THEORETICAL CHEMISTRY
2017
Variational information-theoretic atoms-in-molecules
Farnaz Heidar Zadeh
Patrick Bultinck
Toon Verstraelen
Paul W Ayers
Dissertation
2017
2016
4th International conference on chemical bonding
Jesus M Ugalde
Patrick Bultinck
F Matthias Bickelhaupt
Anastassia N Alexandrova
Editorial material
2016
Absolute configuration of the antimalarial erythro-mefloquine : vibrational circular dichroism and X-ray diffraction studies of mefloquine and its thiourea derivative
M Kohout
Jelle Vandenbussche
A Roller
J Tuma
J Bogaerts
Patrick Bultinck
W Herrebout
W Lindner
A1
Journal Article
in
RSC ADVANCES
2016
Atom and bond Fukui functions and matrices : a Hirshfeld-I atoms-in-molecule approach
Ofelia B Oña
Olivier De Clercq
Diego R Alcoba
Alicia Torre
Luis Lain
Dimitri Van Neck
Patrick Bultinck
A1
Journal Article
in
CHEMPHYSCHEM
2016
Can the current density map topology be extracted from the nucleus independent chemical shifts?
Sofie Van Damme
Guillaume Acke
Remco Havenith
Patrick Bultinck
A1
Journal Article
in
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
2016
Constrained CI calculations to investigate charge transfer and the effects of the integer nature of the electron
Mario Van Raemdonck
Stijn De Baerdemacker
Guillaume Acke
Frank De Proft
Dimitri Van Neck
Patrick Bultinck
C3
Conference
2016
Exploring the role of the 3-center-4-electron bond in hypervalent λ³-iodanes using the methodology of domain averaged Fermi holes
Halua Pinto de Magalhães
Hans Peter Lüthi
Patrick Bultinck
A1
Journal Article
in
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
2016
Maximum probability domains : theoretical foundations and computational algorithms
Guillaume Acke
Patrick Bultinck
Dissertation
2016
Maximum probability domains for Hubbard models
Guillaume Acke
Stijn De Baerdemacker
Pieter Claeys
Mario Van Raemdonck
Ward Poelmans
Dimitri Van Neck
Patrick Bultinck
A1
Journal Article
in
MOLECULAR PHYSICS
2016
Performance of Shannon-entropy compacted N-electron wave functions for configuration interaction methods
Diego R Alcoba
Alicia Torre
Luis Lain
Gustavo E Massaccesi
Ofelia B Oña
Paul W Ayers
Mario Van Raemdonck
Patrick Bultinck
Dimitri Van Neck
A1
Journal Article
in
THEORETICAL CHEMISTRY ACCOUNTS
2016
Seniority as a tool for truncating configuration interaction wave functions, and constructing pair Hamiltonians
Mario Van Raemdonck
Patrick Bultinck
Dimitri Van Neck
Stijn De Baerdemacker
Frank De Proft
Dissertation
2016
Stereochemistry of the brivaracetam diastereoisomers
Shi Qiu
Kourosch Abbaspour Tehrani
Sergey Sergeyev
Patrick Bultinck
Wouter Herrebout
Benoit Mathieu
A1
Journal Article
in
CHIRALITY
2016
The effect of hydrogen bond strength on emission properties in 2-(2'-hydroxyphenyl)imidazo[1,2-a]pyridines
Anton J Stasyuk
Patrick Bultinck
Daniel T Gryko
Michał K Cyrański
A1
Journal Article
in
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
2016
When is the Fukui function not normalized? : the danger of inconsistent energy interpolation models in density functional theory
Farnaz Heidar Zadeh
Ramón Alain Miranda-Quintana
Toon Verstraelen
Patrick Bultinck
Paul W Ayers
A1
Journal Article
in
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
2016
2015
A problematic issue for atoms in molecules: impact of (quasi-)degenerate states on Quantum Theory Atoms in Molecules and Hirshfeld-I properties
Patrick Bultinck
Dylan Jayatilaka
Carlos Cardenas
A1
Journal Article
in
COMPUTATIONAL AND THEORETICAL CHEMISTRY
2015
Can the electronegativity equalization method predict spectroscopic properties?
Toon Verstraelen
Patrick Bultinck
A1
Journal Article
in
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
2015
Chiral spectroscopy : a multidisciplinary approach to chiral structure determination of organic molecules
Ewoud De Gussem
Wouter Herrebout
Patrick Bultinck
Dissertation
2015
Chiroptical studies on brevianamide B : vibrational and electronic circular dichroism confronted
Patrick Bultinck
Fanny L Cherblanc
Matthew J Fuchter
Wouter A Herrebout
Ya-Pei Lo
Henry S Rzepa
Giuliano Siligardi
Marko Weimar
A1
Journal Article
in
JOURNAL OF ORGANIC CHEMISTRY
2015
Doping of CeO2 as a tunable buffer layer for coated superconductors: a DFT study of mechanical and electronic properties
Danny Vanpoucke
Stefaan Cottenier
Patrick Bultinck
Veronique Van Speybroeck
Isabel Van Driessche
C3
Conference
2015
Elucidation of the absolute configuration of rhizopine by chiral supercritical fluid chromatography and vibrational circular dichroism
Alain Krief
Melissa Dunkle
Masoud Bahar
Patrick Bultinck
Wouter Herrebout
Patrick Sandra
A1
Journal Article
in
JOURNAL OF SEPARATION SCIENCE
2015
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
Crist Amelynck
Bernd Mees
N Schoon
Patrick Bultinck
A1
Journal Article
in
INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
2015
Maximum probability domains
Guillaume Acke
Benoît Braïda
Patrick Bultinck
Ángel Martín Pendas
C3
Conference
2015
More insight in multiple bonding with valence bond theory
Kevin Hendrickx
Benoît Braida
Patrick Bultinck
Philippe Charles Hiberty
A1
Journal Article
in
COMPUTATIONAL AND THEORETICAL CHEMISTRY
2015
Polynomial scaling approximations and dynamic correlation corrections to doubly occupied configuration interaction wave functions
Mario Van Raemdonck
Diego R Alcoba
Ward Poelmans
Stijn De Baerdemacker
Alicia Torre
Luis Lain
Gustavo E Massaccesi
Dimitri Van Neck
Patrick Bultinck
A1
Journal Article
in
JOURNAL OF CHEMICAL PHYSICS
2015
Ring currents in benzo- and benzocyclobutadieno-annelated biphenylene derivatives
Slavko Radenkovic
Jelena Tošović
Remco Havenith
Patrick Bultinck
A1
Journal Article
in
CHEMPHYSCHEM
2015
Six questions on topology in theoretical chemistry
Paul W Ayers
Russell J Boyd
Patrick Bultinck
Michel Caffarel
Ramon Carbó-Dorca
Mauro Causá
Jerzy Cioslowski
Julia Contreras-Garcia
David L Cooper
Philip Coppens
et al.
A1
Journal Article
in
COMPUTATIONAL AND THEORETICAL CHEMISTRY
2015
Three-dimensional networks containing rectangular Sr-4 and Ba-4 units : synthesis, structure, bonding, and potential application for Ne gas separation
Subhajit Mandal
Sudip Pan
Dibakar Deb
Santanab Giri
Soma Duley
Slavko Radenkovic
David L Cooper
Patrick Bultinck
Anakuthil Anoop
Manish Bhattacharjee
et al.
A1
Journal Article
in
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
2015
Variational determination of the two-particle density matrix : the case of doubly-occupied space
Ward Poelmans
Dimitri Van Neck
Patrick Bultinck
Dissertation
2015
Variational optimization of the second-order density matrix corresponding to a seniority-zero configuration interaction wave function
Ward Poelmans
Mario Van Raemdonck
Brecht Verstichel
Stijn De Baerdemacker
Alicia Torre
Luis Lain
Gustavo E Massaccesi
Diego R Alcoba
Patrick Bultinck
Dimitri Van Neck
A1
Journal Article
in
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
2015
2014
A hybrid configuration interaction treatment based on seniority number and excitation schemes
Diego R Alcoba
Alicia Torre
Luis Lain
Ofelia B Oña
Pablo Capuzzi
Mario Van Raemdonck
Patrick Bultinck
Dimitri Van Neck
A1
Journal Article
in
JOURNAL OF CHEMICAL PHYSICS
2014
Aliovalent doping of CeO2 : DFT study of oxidation state and vacancy effects
Danny Vanpoucke
Patrick Bultinck
Stefaan Cottenier
Veronique Van Speybroeck
Isabel Van Driessche
A1
Journal Article
in
JOURNAL OF MATERIALS CHEMISTRY A
2014
Assessing the quality of new quantum chemical methods by comparison with Full CI exchange-correlation holes
Guillaume Acke
Helen van Aggelen
Paul W Ayers
Dimitri Van Neck
Patrick Bultinck
Carlos Cardenas
C3
Conference
2014
Axially chiral BODIPYs
Reinner I Lerrick
Thomas PL Winstanley
Karen Haggerty
Corinne Wills
William Clegg
Ross W Harrington
Patrick Bultinck
Wouter Herrebout
Andrew C Benniston
Michael J Hall
A1
Journal Article
in
CHEMICAL COMMUNICATIONS
2014
Deriving the Hirshfeld partitioning using distance metrics
Farnaz Heidar Zadeh
Paul W Ayers
Patrick Bultinck
A1
Journal Article
in
JOURNAL OF CHEMICAL PHYSICS
2014
Efficient description of strongly correlated electrons with mean-field cost
Katharina Boguslawski
Paweł Tecmer
Paul W Ayers
Patrick Bultinck
Stijn De Baerdemacker
Dimitri Van Neck
A1
Journal Article
in
PHYSICAL REVIEW B
2014
Hirshfeld-I charges : from molecules to solids : implementation, pitfalls and applications
Danny Vanpoucke
Stefaan Cottenier
Toon Verstraelen
Veronique Van Speybroeck
Sofie Van Damme
Patrick Bultinck
Isabel Van Driessche
C3
Conference
2014
How to calculate the electrostatic potential for systems with (quasi-) degenerate ground states
Sofie Van Damme
Patrick Bultinck
C3
Conference
2014
How to compute the Fukui matrix and function for systems with (quasi-)degenerate states
Patrick Bultinck
Carlos Cardenas
Patricio Fuentealba
Paul Johnson
Paul W Ayers
A1
Journal Article
in
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
2014
Model wavefunction forms to describe strong correlation in quantum chemistry
Paul Johnson
Paul WA Ayers
Dimitri Van Neck
Patrick Bultinck
Dissertation
2014
Nonvariational orbital optimization techniques for the AP1roG wave function
Katharina Boguslawski
Pawel Tecmer
Patrick Bultinck
Stijn De Baerdemacker
Dimitri Van Neck
Paul W Ayers
A1
Journal Article
in
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
2014
Projected seniority-two orbital optimization of the antisymmetric product of one-reference orbital geminal
Katharina Boguslawski
Pawel Tecmer
Peter A Limacher
Paul Johnson
Paul W Ayers
Patrick Bultinck
Stijn De Baerdemacker
Dimitri Van Neck
A1
Journal Article
in
JOURNAL OF CHEMICAL PHYSICS
2014
Simple and inexpensive perturbative correction schemes for antisymmetric products of nonorthogonal geminals
Peter A Limacher
Paul W Ayers
Paul Johnson
Stijn De Baerdemacker
Dimitri Van Neck
Patrick Bultinck
A1
Journal Article
in
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
2014
Strength by joining methods: combining synthesis with NMR, IR, and vibrational circular dichroism spectroscopy for the determination of the relative configuration in hemicalide
Ewoud De Gussem
Wouter Herrebout
Simon Specklin
Christophe Meyer
Janine Cossy
Patrick Bultinck
A1
Journal Article
in
CHEMISTRY-A EUROPEAN JOURNAL
2014
Tetravalent doping of CeO2 : the impact of valence electron character on group IV dopant influence
Danny Vanpoucke
Stefaan Cottenier
Veronique Van Speybroeck
Isabel Van Driessche
Patrick Bultinck
A1
Journal Article
in
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
2014
The influence of orbital rotation on the energy of closed-shell wavefunctions
Peter A Limacher
Taewon D Kim
Paul W Ayers
Paul Johnson
Stijn De Baerdemacker
Dimitri Van Neck
Patrick Bultinck
A1
Journal Article
in
MOLECULAR PHYSICS
2014
Tribenzotriquinacene receptors for C60 fullerene rotors : towards C3 symmetrical chiral stators for unidirectionally operating nanoratchets
Björn Bredenkötter
Maciej Grzywa
Mohammad Alaghemandi
Rochus Schmid
Wouter Herrebout
Patrick Bultinck
Dirk Volkmer
A1
Journal Article
in
CHEMISTRY-A EUROPEAN JOURNAL
2014
2013
A new mean-field method suitable for strongly correlated electrons : computationally facile antisymmetric products of nonorthogonal geminals
Peter A Limacher
Paul W Ayers
Paul Johnson
Stijn De Baerdemacker
Dimitri Van Neck
Patrick Bultinck
A1
Journal Article
in
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
2013
A size-consistent approach to strongly correlated systems using a generalized antisymmetrized product of nonorthogonal geminals
Paul Johnson
Paul W Ayers
Peter A Limacher
Stijn De Baerdemacker
Dimitri Van Neck
Patrick Bultinck
A1
Journal Article
in
COMPUTATIONAL AND THEORETICAL CHEMISTRY
2013
Across chiral and achiral worlds : statistical validation in VCD and explorations in momentum space
Jelle Vandenbussche
Patrick Bultinck
Wouter A Herrebout
Dissertation
2013
Aromaticity of closed-shell charged polybenzenoid hydrocarbons
Nicolás Ramos-Berdullas
Slavko Radenkovic
Patrick Bultinck
Marcos Mandado
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY A
2013
Assessing the quality of new quantum chemical methods by comparison with Full CI exchange-correlation holes
Guillaume Acke
Helen van Aggelen
Paul W Ayers
Patrick Bultinck
Carlos Cardenas
C3
Conference
2013
Atomic charges and the electrostatic potential are ill-defined in degenerate ground states
Patrick Bultinck
Carlos Cardenas
Patricio Fuentealba
Paul Johnson
Paul W Ayers
A1
Journal Article
in
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
2013
Bond Fukui indices: comparison of frozen molecular orbital and finite differences through Mulliken populations
Patrick Bultinck
Sofie Van Damme
Jose Andres Cedillo Ortiz
A1
Journal Article
in
JOURNAL OF COMPUTATIONAL CHEMISTRY
2013
Calculating Hirschfeld-I charges in solids: implementation, pitfalls and applications
Danny Vanpoucke
Stefaan Cottenier
Veronique Van Speybroeck
Sofie Van Damme
Patrick Bultinck
Isabel Van Driessche
C3
Conference
2013
Calculating Hirshfeld-I charges in solids: implementation, pitfalls and applications
Danny Vanpoucke
Sofie Van Damme
Stefaan Cottenier
Patrick Bultinck
Isabel Van Driessche
Veronique Van Speybroeck
C3
Conference
2013
Electron momentum spectroscopy of 1-butene : a theoretical analysis using molecular dynamics and molecular quantum similarity
SH Reza Shojaeia
Jelle Vandenbussche
Michael S Deleuze
Patrick Bultinck
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY A
2013
Enantio- and diastereoselective palladium catalysed arylative and vinylative allene carbocyclisation cascades
Meiling Li
Alison Hawkins
David M Barber
Patrick Bultinck
Wouter Herrebout
Darren J Dixon
A1
Journal Article
in
CHEMICAL COMMUNICATIONS
2013
Extended random phase approximation method for atomic excitation energies from correlated and variationally optimized second-order density matrices
Helen van Aggelen
Brecht Verstichel
Guillaume Acke
Matthias Degroote
Patrick Bultinck
Paul W Ayers
Dimitri Van Neck
A1
Journal Article
in
COMPUTATIONAL AND THEORETICAL CHEMISTRY
2013
Extending Hirshfeld-I to bulk and periodic materials
Danny Vanpoucke
Patrick Bultinck
Isabel Van Driessche
A1
Journal Article
in
JOURNAL OF COMPUTATIONAL CHEMISTRY
2013
Mechanistic and chiroptical studies on the desulfurization of epidithiodioxopiperazines reveal universal retention of configuration at the bridgehead carbon atoms
Fanny L Cherblanc
Ya-Pei Lo
Wouter A Herrebout
Patrick Bultinck
Henry S Rzepa
Matthew J Fuchter
A1
Journal Article
in
JOURNAL OF ORGANIC CHEMISTRY
2013
Performance of DFT methods in momentum space : quantum similarity measures versus moments of momentum
Jelle Vandenbussche
Guillaume Acke
Patrick Bultinck
A1
Journal Article
in
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
2013
Removal of the pyridine directing group from alpha-substituted N-(pyridin-2-yl)piperidines obtained via directed Ru-catalyzed sp³ C-H functionalization
Veerle Smout
Aldo Peschiulli
Stefan Verbeeck
Emily A Mitchell
Wouter Herrebout
Patrick Bultinck
Christophe ML Vande Velde
Didier Berthelot
Lieven Meerpoel
Bert UW Maes
A1
Journal Article
in
JOURNAL OF ORGANIC CHEMISTRY
2013
Reply to 'comment on ''extending Hirshfeld-I to bulk and periodic materials'''
Danny Vanpoucke
Isabel Van Driessche
Patrick Bultinck
A1
Journal Article
in
JOURNAL OF COMPUTATIONAL CHEMISTRY
2013
Richardson-Gaudin integrable systems (and beyond) for strongly correlated quantum many-body systems
Stijn De Baerdemacker
Paul W Ayers
Patrick Bultinck
Paul A Johnson
Peter A Limacher
Dimitri Van Neck
Mario Van Raemdonck
C3
Conference
2013
Statistical validation of absolute configuration assignment in vibrational optical activity
Jelle Vandenbussche
Patrick Bultinck
Anna K Przybyl
Wouter A Herrebout
A1
Journal Article
in
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
2013
Stereochemistry of the Tadalafil diastereoisomers : a critical assessment of vibrational circular dichroism, electronic circular dichroism, and optical rotatory dispersion
Shi Qiu
Ewoud De Gussem
Kourosch Abbaspour Tehrani
Sergey Sergeyev
Patrick Bultinck
Wouter Herrebout
A1
Journal Article
in
JOURNAL OF MEDICINAL CHEMISTRY
2013
Synthesis of the natural product building block 5-(3-bromophenyl)-4-hydroxy-5-methylhexan-2-one and its chiral characterization by using chiroptical spectroscopy
Ewoud De Gussem
Jelle Cornelus
Sam Pieters
Dries Van den Bossche
Johan Van der Eycken
Wouter Herrebout
Patrick Bultinck
A1
Journal Article
in
CHEMPHYSCHEM
2013
Theoretical studies on the transport mechanism of 5-fluorouracil through cyclic peptide based nanotubes
Vijayaraj Ramadoss
Sofie Van Damme
Patrick Bultinck
Venkatesan Subramanian
A1
Journal Article
in
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
2013
Variational determination of the two-particle reduced density matrix on the GPU
Ward Poelmans
Brecht Verstichel
Dimitri Van Neck
Patrick Bultinck
C3
Conference
2013
2012
A Khon-Sham-like model for the l-body reduced density matrix from a strongly-correlated reference
PA Johnson
PW Ayers
Stijn De Baerdemacker
Dimitri Van Neck
Patrick Bultinck
C3
Conference
2012
Atomic charges in solids : calculating Hirshfeld-I charges for overlapping atoms from the electron density distribution
Danny Vanpoucke
Isabel Van Driessche
Patrick Bultinck
C3
Conference
2012
Blocking channels for electron delocalization: an ab initio BRE?
Patrick Bultinck
C3
Conference
2012
Chemical concepts in momentum space
Patrick Bultinck
Jelle Vandenbussche
C3
Conference
2012
Chemistry in solids: extending the Hirshfeld-I method
Danny Vanpoucke
Patrick Bultinck
Isabel Van Driessche
C3
Conference
2012
Comparative study of aromaticity in tetraoxa[8]circulenes
Slavko Radenkovic
Ivan Gutman
Patrick Bultinck
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY A
2012
Considerations on describing non-singlet spin states in variational second order density matrix methods
Helen van Aggelen
Brecht Verstichel
Patrick Bultinck
Dimitri Van Neck
Paul W Ayers
A1
Journal Article
in
JOURNAL OF CHEMICAL PHYSICS
2012
Efficient calculation of reduced density matrices from Slater determinant expansions
Guillaume Acke
Patrick Bultinck
Koen De Bosschere
C3
Conference
2012
Heterotrimetallic compounds containing Mo-M-Li [M = K, Rb and Cs] clusters : synthesis, structure, bonding, aromaticity and theoretical investigations of Li₂M₂ [M = K and Rb] and Cs₄ rings
Dibakar Deb
Soma Duley
Slavko Radenkovic
Patrick Bultinck
Pratim K Chattaraj
Manish Bhattacharjee
A1
Journal Article
in
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
2012
Identification of diastereoisomers using VCD versus ECD and ORD : the stereochemistry of tadalafil
Shi Qiu
Wouter Herrebout
Ewoud De Gussem
Patrick Bultinck
Sergey Sergeyev
C3
Conference
2012
Influence of electron correlation and degeneracy on the Fukui matrix and extension of frontier molecular orbital theory to correlated quantum chemical methods
Patrick Bultinck
Dimitri Van Neck
Guillaume Acke
Paul W Ayers
A1
Journal Article
in
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
2012
Investigation of tunable buffer layers for coated superconductors : from solid state physics to quantum chemistry
Danny Vanpoucke
Isabel Van Driessche
Patrick Bultinck
Dissertation
2012
Local aromaticity of the five-membered rings in acenaphthylene derivatives
Slavko Radenkovic
Jelena Đurđević
Patrick Bultinck
A1
Journal Article
in
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
2012
Molecular dynamics and umbrella sampling study of stabilizing factors in cyclic peptide-based nanotubes
Vijayaraj Ramadoss
Sofie Van Damme
Patrick Bultinck
V Subramanian
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY B
2012
Momentum space quantum similarity measures versus moments of momentum
Jelle Vandenbussche
Patrick Bultinck
C3
Conference
2012
On induced current density in the perylene/bisanthrene homologous series
Slavko Radenkovic
Patrick Bultinck
Ivan Gutman
Jelena Đurđević
A1
Journal Article
in
CHEMICAL PHYSICS LETTERS
2012
On the determination of the stereochemistry of semisynthetic natural product analogues using chiroptical spectroscopy : desulfurization of epidithiodioxopiperazine fungal metabolites
Ewoud De Gussem
Fanny Cherblanc
Y Lo
L Alcazar-Fuoli
E Bignell
Yanan He
N Chapman-Rothe
Patrick Bultinck
Wouter Herrebout
R Brown
et al.
C3
Conference
2012
Performance of DFT methodologies using momentum space quantum similarity on diatomic molecules
Jelle Vandenbussche
Guillaume Acke
Patrick Bultinck
C3
Conference
2012
Scramble test as absolute configuration assignment quality measure in VCD
Jelle Vandenbussche
Patrick Bultinck
C3
Conference
2012
Self-consistent methods constrained to a fixed number of particles in a given fragment and its relation to the electronegativity equalization method
Jose Andres Cedillo Ortiz
Dimitri Van Neck
Patrick Bultinck
A1
Journal Article
in
THEORETICAL CHEMISTRY ACCOUNTS
2012
Stockholder projector analysis: a Hilbert-space partitioning of the molecular one-electron density matrix with orthogonal projectors
Diederik Vanfleteren
Dimitri Van Neck
Patrick Bultinck
Paul W Ayers
Michel Waroquier
A1
Journal Article
in
JOURNAL OF CHEMICAL PHYSICS
2012
Striking a compromise : polar functional group tolerance versus insertion barrier height for olefin polymerization catalysts
Wouter Heyndrickx
Giovanni Occhipinti
Patrick Bultinck
Vidar R Jensen
A1
Journal Article
in
ORGANOMETALLICS
2012
Structure and stability of cyclic peptide based nanotubes : a molecular dynamics study of the influence of amino acid composition
Vijayaraj Ramadoss
Sofie Van Damme
Patrick Bultinck
Venkatesan Subramanian
A1
Journal Article
in
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
2012
Substituent effects in 1,4-disubstituted benzene and cyclohexadiene : olefinic vs aromatic electron shift pathway of the substituent effect
Tadeusz M Krygowski
Michał A Dobrowolski
Michał K Cyrański
Wojciech P Oziminski
Patrick Bultinck
A1
Journal Article
in
COMPUTATIONAL AND THEORETICAL CHEMISTRY
2012
The Fukui matrix : Fukui functions exposed!
Patrick Bultinck
Guillaume Acke
Dorien Clarisse
Dimitri Van Neck
Paul W Ayers
C3
Conference
2012
Tuning of CeO₂ buffer layers for coated superconductors through doping
Danny Vanpoucke
Stefaan Cottenier
Veronique Van Speybroeck
Patrick Bultinck
Isabel Van Driessche
A1
Journal Article
in
APPLIED SURFACE SCIENCE
2012
Variational determination of the two-particle density matrix as a quantum many-body technique
Brecht Verstichel
Dimitri Van Neck
Patrick Bultinck
Dissertation
2012
Variational optimization of second order density matrices: the past, the present and the future
Helen van Aggelen
Brecht Verstichel
Patrick Bultinck
Dimitri Van Neck
Paul W Ayers
C3
Conference
2012
VCD: assignment, comparison to other methods and localizing modes
Patrick Bultinck
Ewoud De Gussem
Jelle Vandenbussche
Wouter Herrebout
C3
Conference
2012
Vibrational circular dichroism versus optical rotation dispersion and electronic circular dichroism for diastereomers : the stereochemistry of 3-(1'-hydroxyethyl)-1-(3'-phenylpropanoyl)-azetidin-2-one
Ewoud De Gussem
Patrick Bultinck
Marion Feledziak
Jacqueline Marchand-Brynaert
Christian Stevens
Wouter Herrebout
A1
Journal Article
in
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
2012
2011
A confidence level algorithm for the determination of absolute configuration using vibrational circular dichroism or raman optical activity
Elke Debie
Ewoud De Gussem
Rina K Dukor
Wouter Herrebout
Laurence A Nafie
Patrick Bultinck
A1
Journal Article
in
CHEMPHYSCHEM
2011
A primal-dual semidefinite programming algorithm tailored to the variational determination of the two-body density matrix
Brecht Verstichel
Helen van Aggelen
Dimitri Van Neck
Patrick Bultinck
Stijn De Baerdemacker
A1
Journal Article
in
COMPUTER PHYSICS COMMUNICATIONS
2011
A self-consistent Hirshfeld method for the atom in the molecule based on minimization of information loss
Dieter Ghillemijn
Patrick Bultinck
Dimitri Van Neck
Paul W. Ayers
A1
Journal Article
in
JOURNAL OF COMPUTATIONAL CHEMISTRY
2011
Aromaticity in all-metal annular systems : the counter-ion effect
Arindam Chakraborty
Santanab Giri
Soma Duley
Anakuthi Anoop
Patrick Bultinck
Pratim K Chattaraj
A1
Journal Article
in
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
2011
Aromaticity in heterocyclic analogues of benzene : comprehensive analysis of structural aspects, electron delocalization and magnetic characteristics
Irina V Omelchenko
Oleg V Shishkin
Leonid Gorb
Jerzy Leszczynski
Stijn Fias
Patrick Bultinck
A1
Journal Article
in
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
2011
Assessing the quality of VCD based absolute configuration assignment : the Compare-VOA algorithm
Ewoud De Gussem
Elke Debie
Patrick Bultinck
Rina Dukor
Laurence Nafie
Wouter Herrebout
Sergey Sergeyev
C3
Conference
2011
Density functional theory study of La2Ce2O7 : disordered fluorite versus pyrochlore structure
Danny Vanpoucke
Patrick Bultinck
Stefaan Cottenier
Veronique Van Speybroeck
Isabel Van Driessche
A1
Journal Article
in
PHYSICAL REVIEW B
2011
DFT study of La2Ce2O7 : a question of order
Danny Vanpoucke
Vyshnavi Narayanan
Stefaan Cottenier
Veronique Van Speybroeck
Patrick Bultinck
Isabel Van Driessche
C3
Conference
2011
Electron delocalization and aromaticity in low-lying excited states of archetypal organic compounds
Ferran Feixas
Jelle Vandenbussche
Patrick Bultinck
Eduard Matito
Miquel Solà
A1
Journal Article
in
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
2011
Fast density matrix-based partitioning of the energy over the atoms in a molecule consistent with the Hirshfeld-I partitioning of the electron density
Diederik Vanfleteren
Dieter Ghillemijn
Dimitri Van Neck
Patrick Bultinck
Michel Waroquier
Paul W Ayers
A1
Journal Article
in
JOURNAL OF COMPUTATIONAL CHEMISTRY
2011
How does aromaticity rule the thermodynamic stability of hydroporphyrins?
Nico Otero
Stijn Fias
Slavko Radenkovic
Patrick Bultinck
Ana M Grana
Marcos Mandado
A1
Journal Article
in
CHEMISTRY-A EUROPEAN JOURNAL
2011
Nonstandard N-representability constraints and their application to chemical and physical systems
Dimitri Van Neck
Brecht Verstichel
Helen van Aggelen
Patrick Bultinck
Paul W Ayers
C3
Conference
2011
On the determination of the stereochemistry of semisynthetic natural product analogues using chiroptical spectroscopy : desulfurization of epidithiodioxopiperazine fungal metabolites
Fanny Cherblanc
Ya-Pei Lo
Ewoud De Gussem
Laura Alcazar-Fuoli
Elaine Bignell
Yanan He
Nadine Chapman-Rothe
Patrick Bultinck
Wouter A Herrebout
Robert Brown
et al.
A1
Journal Article
in
CHEMISTRY-A EUROPEAN JOURNAL
2011
Performance of 3D-space-based atoms-in-molecules methods for electronic delocalization aromaticity indices
Wouter Heyndrickx
Pedro Salvador
Patrick Bultinck
Miquel Sola
Eduard Matito
A1
Journal Article
in
JOURNAL OF COMPUTATIONAL CHEMISTRY
2011
Pt Nanowires on Ge(001) : sheep in wolf's clothing?
Danny Vanpoucke
Patrick Bultinck
Isabel Van Driessche
C3
Conference
2011
Ring currents in polycyclic sodium clusters
Slavko Radenkovic
Patrick Bultinck
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY A
2011
Ring currents in polycyclic sodium clusters
Slavko Radenkovic
Patrick Bultinck
C3
Conference
2011
Structure and stability of cyclic peptide based nanotubes : a computational chemistry investigation
Vijayaraj Ramadoss
S Sundar Raman
R Mahesh Kumar
Patrick Bultinck
V Subramanian
C3
Conference
2011
The Atom-In-Molecule concept from a density-matrix perspective
Diederik Vanfleteren
Dimitri Van Neck
Patrick Bultinck
Dissertation
2011
The Fukui matrix : a simple approach to the analysis of the Fukui function and its positive character
Patrick Bultinck
Dorien Clarisse
Paul W Ayers
Ramon Carbo-Dorca Carre
A1
Journal Article
in
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
2011
The Hirshfeld-I method : atoms in molecules and chemical bonding perspective
Patrick Bultinck
C3
Conference
2011
The multi-centre bond index as a measure of aromaticity : is aromaticity a multidimensional concept or not?
Stijn Fias
Patrick Bultinck
Dissertation
2011
The significance of parameters in charge equilibration models
Toon Verstraelen
Patrick Bultinck
Veronique Van Speybroeck
PW Ayers
Dimitri Van Neck
Michel Waroquier
A1
Journal Article
in
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
2011
Theory-based mechanistic insight as stepping stone for catalyst development in olefin polymerization
Wouter Heyndrickx
Patrick Bultinck
Vidar Jensen
Giovanni Occhipinti
Dissertation
2011
Tuning of CeO2 buffer layers for coated superconductors through metal doping
Danny Vanpoucke
Stefaan Cottenier
Veronique Van Speybroeck
Patrick Bultinck
Isabel Van Driessche
C3
Conference
2011
Variational density matrix optimization using semidefinite programming
Brecht Verstichel
Helen van Aggelen
Dimitri Van Neck
Paul W Ayers
Patrick Bultinck
A1
Journal Article
in
COMPUTER PHYSICS COMMUNICATIONS
2011
Variational optimization of second order density matrices for electronic structure calculation
Helen van Aggelen
Patrick Bultinck
Dimitri Van Neck
Dissertation
2011
Variational second order density matrix study of F3- : importance of subspace constraints for size-consistency
Helen van Aggelen
Brecht Verstichel
Patrick Bultinck
Dimitri Van Neck
Paul W Ayers
David L Cooper
A1
Journal Article
in
JOURNAL OF CHEMICAL PHYSICS
2011
2010
(Is there) chemistry in momentum space
Patrick Bultinck
Dieter Ghillemijn
Jelle Vandenbussche
Dimitri Van Neck
Ramon Carbo-Dorca Carre
C1
Conference
2010
3D QSAR based on conceptual DFT molecular fields : antituberculotic activity
Sofie Van Damme
Patrick Bultinck
A1
Journal Article
in
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
2010
A new variational, information theory based atoms in molecules method
Dieter Ghillemijn
Dimitri Van Neck
Paul Ayers
Patrick Bultinck
C3
Conference
2010
A VCD robust mode analysis of induced chirality: the case of pulegone in chloroform
Valentin Paul Nicu
Elke Debie
Wouter Herrebout
Benjamin Van der Veken
Patrick Bultinck
Evert Jan Baerends
A1
Journal Article
in
CHIRALITY
2010
Alternative Kullback-Leibler information entropy for enantiomers
Sara Janssens
Patrick Bultinck
Alex Borgoo
Christian Van Alsenoy
Paul Geerlings
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY A
2010
Chemical verification of variational second-order density matrix based potential energy surfaces for the N-2 isoelectronic series
Helen van Aggelen
Brecht Verstichel
Patrick Bultinck
Dimitri Van Neck
Paul W Ayers
David L Cooper
A1
Journal Article
in
JOURNAL OF CHEMICAL PHYSICS
2010
Chemical verification of variationally optimized second order density matrices
Helen van Aggelen
Brecht Verstichel
Patrick Bultinck
Dimitri Van Neck
Paul W Ayers
David L Cooper
C3
Conference
2010
Communication: Hilbert-space partitioning of the molecular one-electron density matrix with orthogonal projectors
Diederik Vanfleteren
Dimitri Van Neck
Patrick Bultinck
PW Ayers
Michel Waroquier
A1
Journal Article
in
JOURNAL OF CHEMICAL PHYSICS
2010
Correlation between electron delocalization and ring currents in all metallic 'aromatic' compounds
Patrick Bultinck
Stijn Fias
Marcos Mandado
Robert Ponec
Bookchapter
in
Aromaticity and metal clusters
2010
Density matrix based methods for bonded and non-bonded interactions
Patrick Bultinck
C3
Conference
2010
Hilbert-space partitioning of the molecular one-electron density matrix with orthogonal projectors
Diederik Vanfleteren
Dimitri Van Neck
Patrick Bultinck
Paul W Ayers
Michel Waroquier
C3
Conference
2010
Hirshfeld atoms in molecules revisited
Patrick Bultinck
C3
Conference
2010
Influence of atoms-in-molecules methods on shared-electron distribution indices and domain averaged Fermi holes
Patrick Bultinck
David L Cooper
Robert Ponec
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY A
2010
Multidimensionality of delocalization indices and nucleus independent chemical shifts in polycyclic aromatic hydrocarbons, II : proof of further non-locality
Stijn Fias
Sofie Van Damme
Patrick Bultinck
A1
Journal Article
in
JOURNAL OF COMPUTATIONAL CHEMISTRY
2010
Partitioning of the molecular density matrix over atoms and bonds
Diederik Vanfleteren
Dimitri Van Neck
Patrick Bultinck
Paul W Ayers
Michel Waroquier
A1
Journal Article
in
JOURNAL OF CHEMICAL PHYSICS
2010
Quantum similarity of isosteres coordinate versus momentum space and influence of alignment
Ricardo Vivas-Reyes
Andersson Arias
Jelle Vandenbussche
Christian Van Alsenoy
Patrick Bultinck
A1
Journal Article
in
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
2010
Robust mode analysis of VCD spectra : how reliable are VCD spectra?
Patrick Bultinck
C3
Conference
2010
Subsystem constraints in variational second order density matrix optimization : curing the dissociative behavior
Brecht Verstichel
Helen van Aggelen
Dimitri Van Neck
Paul W Ayers
Patrick Bultinck
A1
Journal Article
in
JOURNAL OF CHEMICAL PHYSICS
2010
The influence of atoms-in-molecules methods on shared-electron distribution indices and domain averaged Fermi holes
Patrick Bultinck
David L Cooper
Robert Ponec
C3
Conference
2010
Tuning Of CeO2 buffer layers through doping
Danny Vanpoucke
Stefaan Cottenier
Patrick Bultinck
Isabel Van Driessche
C3
Conference
2010
2009
3D QSAR with molecular interaction fields based on conceptual DFT local properties
Sofie Van Damme
Patrick Bultinck
C3
Conference
2009
A critical assessment of possible pitfalls in absolute configuration assignment using Vibrational Circular Dichroism
Elke Debie
Patrick Bultinck
WA Herrebout
Dissertation
2009
Atoms in Molecules and Population Analysis
Patrick Bultinck
Paul Popelier
Bookchapter
in
Chemical Reactivity Theory
2009
Chemical implications of variational second-order density matrix theory : study of diatomic molecules along the potential energy curve
Helen van Aggelen
Brecht Verstichel
Paul W. Ayers
Patrick Bultinck
David L. Cooper
Dimitri Van Neck
C3
Conference
2009
Comparison of the Hirshfeld-I and iterated stockholder atoms in molecules schemes
Patrick Bultinck
David L. Cooper
Dimitri Van Neck
A1
Journal Article
in
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
2009
Conceptual DFT properties-based 3D QSAR : analysis of inhibitors of the nicotine metabolizing CYP2A6 enzyme
Sofie Van Damme
Patrick Bultinck
A1
Journal Article
in
JOURNAL OF COMPUTATIONAL CHEMISTRY
2009
Dissociation curves from variational second order density matrices : an Atoms in Molecules perspective
Patrick Bultinck
Helen van Aggelen
Brecht Verstichel
Dimitri Van Neck
Paul W. Ayers
C3
Conference
2009
Electrostatic potentials from self-consistent Hirshfeld atomic charges
Sofie Van Damme
Patrick Bultinck
Stijn Fias
A1
Journal Article
in
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
2009
Exact ionization potentials from wavefunction asymptotics : the extended Koopmans' theorem, revisited
Diederik Vanfleteren
Dimitri Van Neck
Paul W Ayers
Robert C Morrison
Patrick Bultinck
A1
Journal Article
in
JOURNAL OF CHEMICAL PHYSICS
2009
Incorrect diatomic dissociation in variational reduced density matrix theory arises from the flawed description of fractionally charged atoms
Helen van Aggelen
Patrick Bultinck
Brecht Verstichel
Dimitri Van Neck
Paul W. Ayers
A1
Journal Article
in
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
2009
Information theoretical study of the chirality of enantiomers
Sara Janssens
Alex Borgoo
Christian Van Alsenoy
Patrick Bultinck
Paul Geerlings
C3
Conference
2009
Investigation of the chirality of enantiomers through information theory
Sara Janssens
Alex Borgoo
Patrick Bultinck
Christian Van Alsenoy
Paul Geerlings
C3
Conference
2009
Molecular quantum similarity
Patrick Bultinck
Sofie Van Damme
Ramon Carbo-Dorca Carre
Bookchapter
in
Chemical reactivity theory : a density functional view
2009
New results of Hirshfeld type atoms in molecules
Patrick Bultinck
C3
Conference
2009
QSAR analysis of salicylamide isosteres with the use of quantum chemical molecular descriptors
R. Dolezal
Sofie Van Damme
Patrick Bultinck
K. Waisser
A1
Journal Article
in
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
2009
Quantum chemistry in QSAR : quantum chemical descriptors: use, benefits and drawbacks
Sofie Van Damme
Patrick Bultinck
Dissertation
2009
The close relation between cyclic delocalization, energy effects of cycles and aromaticity
Robert Ponec
Stijn Fias
Sofie Van Damme
Patrick Bultinck
Ivan Gutman
Sonja Stankovic
A1
Journal Article
in
COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS
2009
The promise (or not) of quantum chemistry in QSAR
Patrick Bultinck
Sofie Van Damme
C3
Conference
2009
Variational determination of the second-order density matrix
Brecht Verstichel
Helen van Aggelen
Dimitri Van Neck
Paul W. Ayers
Patrick Bultinck
C3
Conference
2009
Variational determination of the second-order density matrix for the isoelectronic series of beryllium, neon, and silicon
Brecht Verstichel
Helen van Aggelen
Dimitri Van Neck
Paul W Ayers
Patrick Bultinck
A1
Journal Article
in
PHYSICAL REVIEW A
2009
Variational optimization of the second-order density matrix: application to molecular dissociation
Helen van Aggelen
Brecht Verstichel
Patrick Bultinck
Dimitri Van Neck
Paul W. Ayers
C3
Conference
2009
Variational optimizaton of the second order density matrix apllied to the dissociation of diatomic molecules
Helen van Aggelen
Patrick Bultinck
Dimitri Van Neck
Brecht Verstichel
Paul W Ayers
C3
Conference
2009
Variational reduced density matrix theory : successes and failures
Paul W Ayers
Dimitri Van Neck
Patrick Bultinck
Helen van Aggelen
Brecht Verstichel
C3
Conference
2009
2008
3D QSAR WITH MOLECULAR INTERACTION FIELDS BASED ON CONCEPTUAL DFT LOCAL PROPERTIES
Sofie Van Damme
Patrick Bultinck
C3
Conference
2008
3D QSAR WITH MOLECULAR INTERACTION FIELDS BASED ON CONCEPTUAL DFT LOCAL PROPERTIES
Sofie Van Damme
Patrick Bultinck
C3
Conference
2008
A selected ion flow tube study of the reactions of H3O+, NO+ and O-2(center dot+) with a series of sesquiterpenes
Frederik Dhooghe
C AMELYNCK
Niels Schoon
Elke Debie
Patrick Bultinck
Frank Vanhaecke
A1
Journal Article
in
INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
2008
An atom counting QSPR protocol
S GIRI
DR ROY
Sofie Van Damme
Patrick Bultinck
V SUBRAMANIAN
PK CHATTARAJ
A1
Journal Article
in
QSAR & COMBINATORIAL SCIENCE
2008
Applying novel three-dimensional holographic vector of atomic interaction field to QSAR studies of artemisinin derivatives (vol 27, pg 208, 2008)
S GIRI
DR ROY
Sofie Van Damme
Patrick Bultinck
V SUBRAMANIAN
PK CHATTARAJ
Correction
2008
Aromaticity in cyclic alkali clusters
S KHATUA
DR ROY
Patrick Bultinck
M BHATTACHARJEE
PK CHATTARAJ
A1
Journal Article
in
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
2008
Benzoid szénhidrogének aromas és lokális aromás tulajdonságairól
Robert Ponec
Stijn Fias
Patrick Bultinck
Ivan Gutman
Sonja Stankovic
A2
Journal Article
in
Magyar kémiai folyóirat, Kémiai közlemények (Nyomtatott)
2008
Bond indices in dihydrogen bonds
MMS DE GIAMBIAGI
Patrick Bultinck
A1
Journal Article
in
JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY
2008
Bonding, reactivity and aromaticity in the light of the multicenter indices
DR ROY
Patrick Bultinck
V SUBRAMANIAN
PK CHATTARAJ
A1
Journal Article
in
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
2008
Correlation of delocalization indices and current-density maps in polycyclic aromatic hydrocarbons
Stijn Fias
PW FOWLER
JL DELGADO
U HAHN
Patrick Bultinck
A1
Journal Article
in
CHEMISTRY-A EUROPEAN JOURNAL
2008
Evidence from current-density mapping for sigma-delocalisation in the aromatic hexaiodobenzene cation
Remco Havenith
PW FOWLER
Stijn Fias
Patrick Bultinck
A1
Journal Article
in
TETRAHEDRON LETTERS
2008
Induced solvent chirality : a VCD study of camphor in CDCl3
Elke Debie
L JASPERS
Patrick Bultinck
W HERREBOUT
Bert Van der Veken
A1
Journal Article
in
CHEMICAL PHYSICS LETTERS
2008
Interplay between hydrogen bond formation and multicenter pi-electron delocalization: Intermolecular hydrogen bonds
Pieterjan Lenain
M MANDADO
RA MOSQUERA
Patrick Bultinck
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY A
2008
Interplay between Hydrogen-Bond Formation and Multicenter pi-Electron Delocalization: Intramolecular Hydrogen Bonds
Pieterjan Lenain
M MANDADO
RA MOSQUERA
Patrick Bultinck
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY A
2008
IS AROMATICITY A MULTIDIMENSIONAL CONCEPT OR NOT
Stijn Fias
Patrick Bultinck
Sofie Van Damme
P.W. Fowler
C3
Conference
2008
Mathematical aspects of the LCAO MO first order density function (3) : a general localization procedure
Ramon Carbo-Dorca Carre
Patrick Bultinck
A1
Journal Article
in
JOURNAL OF MATHEMATICAL CHEMISTRY
2008
Multidimensionality of delocalization indices and nucleus independent chemical shifts in polycyclic aromatic hydrocarbons
Stijn Fias
Sofie Van Damme
Patrick Bultinck
A1
Journal Article
in
JOURNAL OF COMPUTATIONAL CHEMISTRY
2008
Prediction of blood-brain partitioning : a model based on ab initio calculated quantum chemical descriptors
Sofie Van Damme
W LANGENAEKER
Patrick Bultinck
A1
Journal Article
in
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
2008
PRINCIPLES AND APPLICATION OF THE SELF-CONSISTENT HIRSHFELD ATOMS-IN-MOLECULES METHOD
Stijn Fias
Patrick Bultinck
C3
Conference
2008
Quantifying degrees of local aromaticity through multicenter indices
Patrick Bultinck
C3
Conference
2008
Recovering chemical concepts from quantum chemistry
Patrick Bultinck
C3
Conference
2008
SOLUTE INDUCED SOLVENT CHIRALITY: A QUANTUM CHEMICAL AND VIBRATIONAL CIRCULAR DICHROISM STUDY
Elke Debie
Patrick Bultinck
W. Herrebout
C3
Conference
2008
Solvent effects on IR and VCD spectra of natural products: an experimental and theoretical VCD study of pulegone
Elke Debie
Patrick Bultinck
W HERREBOUT
B VAN DER VEKEN
A1
Journal Article
in
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
2008
STUDY OF THE DISSOCIATION OF DIATOMIC MOLECULES BY MEANS OF THE CORRELATED DELOCALIZATION INDEX
Helen van Aggelen
D. Van Neck
Patrick Bultinck
C3
Conference
2008
STUDY OF THE MULTICENTER INDEX IN THE HIRSHFELD AND HIRSHFELD-I PARTITIONING
W.G.J. Heyndrickx
Patrick Bultinck
E. Matito
P. Salvador
M. Solà
C3
Conference
2008
The pseudo-pi method examined for the computation of multicenter aromaticity indices
Patrick Bultinck
M MANDADO
R MOSQUERA
A1
Journal Article
in
JOURNAL OF MATHEMATICAL CHEMISTRY
2008
2007
A DFT conformational analysis and VCD study on methyl tetrahydrofuran-2-carboxylate
Tom Kuppens
Koen Vandyck
Johan Van der Eycken
W HERREBOUT
Bert Van der Veken
Patrick Bultinck
A1
Journal Article
in
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
2007
A new computer program for QSAR-Analysis : ARTE-QSAR
Sofie Van Damme
Patrick Bultinck
A1
Journal Article
in
JOURNAL OF COMPUTATIONAL CHEMISTRY
2007
A selected ion flow tube study of the reactions of H3O+, NO+ and. O-2(center dot+) with a series Of C-5, C-6 and C-8 unsaturated biogenic alcohols
N SCHOON
C AMELYNCK
Elke Debie
Patrick Bultinck
E ARIJS
A1
Journal Article
in
INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
2007
An atom counting and electrophilicity based QSTR approach
PK CHATTARAJ
DR ROY
S GIRI
S MUKHERJEE
V SUBRAMANIAN
R PARTHASARATHI
Patrick Bultinck
Sofie Van Damme
A1
Journal Article
in
JOURNAL OF CHEMICAL SCIENCES
2007
An atom counting strategy towards analyzing the biological activity of sex hormones
DR ROY
N PAL
A MITRA
Patrick Bultinck
R PARTHASARANTHI
V SUBRAMANIAN
PK CHATTARAJ
A1
Journal Article
in
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
2007
Are there atoms in molecules? : the Hirshfeld method revisited
Stijn Fias
Patrick Bultinck
C3
Conference
2007
Aromaticity and homoaromaticity in methano[10]annulenes
GF CARAMORI
KT DE OLIVEIRA
SE GALEMBECK
Patrick Bultinck
MG CONSTANTINO
A1
Journal Article
in
JOURNAL OF ORGANIC CHEMISTRY
2007
Aromaticity in linear polyacenes : generalized population analysis and molecular quantum similarity approach
Patrick Bultinck
R PONEC
Ramon Carbo-Dorca Carre
A1
Journal Article
in
JOURNAL OF COMPUTATIONAL CHEMISTRY
2007
Bonding study in all-metal clusters containing Al-4 units
M MANDADO
A KRISHTAL
C VAN ALSENOY
Patrick Bultinck
JM HERMIDA-RAMON
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY A
2007
Chemical Space of Auxins, their Multi-Phenomenology and Multiple Protein Interaction
Noel Ferro
Patrick Bultinck
Thomas Bredow
Thomas Reinard
C1
Conference
2007
Chirality Transfer from Solute towards Solvent through Hydrogen Bonding: the VCD Study of Camphor in CDCl3
Elke Debie
Lize Jaspers
Patrick Bultinck
Wouter Herrebout
Benjamin Van Der Veken
C3
Conference
2007
Comment on 'Chemoselectives in acetalization, thioacetalization, oxathioacetalization and azathioacetalization'
Patrick Bultinck
Ramon Carbo-Dorca Carre
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY A
2007
Critical analysis and extension of the Hirshfeld atoms in molecules
Patrick Bultinck
C VAN ALSENOY
PW AYERS
Ramon Carbo-Dorca Carre
A1
Journal Article
in
JOURNAL OF CHEMICAL PHYSICS
2007
Critical analysis of the local aromaticity concept in polyaromatic hydrocarbons
Patrick Bultinck
A1
Journal Article
in
FARADAY DISCUSSIONS
2007
Critical thoughts on computing atom condensed Fukui functions
Patrick Bultinck
Stijn Fias
C VAN ALSENOY
PW AYERS
Ramon Carbo-Dorca Carre
A1
Journal Article
in
JOURNAL OF CHEMICAL PHYSICS
2007
General discussion
D ASTURIOL
P AYERS
RFW BADER
N BANDEIRA
MA BLANCO
B BRAIDA
Patrick Bultinck
N BURTON
M CHAPMAN
D CLARY
et al.
Editorial material
2007
General discussion
Patrick Bultinck
Stijn Fias
M Sola
Editorial material
2007
General discussion
M Pendas
Patrick Bultinck
Editorial material
2007
Ion/molecule reaction studies in support of the detection of sesquiterpenes by CIMS
Crist Amelynck
Niels Schoon
Elke Debie
Patrick Bultinck
C1
Conference
2007
MOLECULAR BASIS OF LFER. THEORETICAL STUDY OF POLAR SUBSTITUENT EFFICIENT IN ALIPHATIC SERIES
Patrick Bultinck
Sofie Van Damme
Robert Ponec
C3
Conference
2007
THE HIRSHFELD ATOM IN THE MOLECULE CRITICALLY EXAMINED
Patrick Bultinck
Ramon Carbo-Dorca Carre
C3
Conference
2007
The Hirshfeld Atom in the Molecule Revisited
Stijn Fias
Patrick Bultinck
C3
Conference
2007
THE INFLUENCE OF TEMPERATURE ON VCD SPECTRA
Elke Debie
Patrick Bultinck
Wouter Herrebout
C3
Conference
2007
Uniqueness and basis set dependence of iterative Hirshfeld charges
Patrick Bultinck
PW AYERS
Stijn Fias
Koen Tiels
C VAN ALSENOY
A1
Journal Article
in
CHEMICAL PHYSICS LETTERS
2007
Unrevealed structural requirements for auxin-like molecules by theoretical and experimental evidences
N FERRO
Patrick Bultinck
A GALLEGOS
HJ JACOBSEN
Ramon Carbo-Dorca Carre
T REINARD
A1
Journal Article
in
PHYTOCHEMISTRY
2007
2006
Analyzing toxicity through electrophilicity
DR ROY
U SARKAR
PK CHATTARAJ
A MITRA
J PADMANABHAN
R PARTHASARATHI
V SUBRAMANIAN
Sofie Van Damme
Patrick Bultinck
A1
Journal Article
in
MOLECULAR DIVERSITY
2006
Bond indices in dihydrogen bonds
Myriam Giambiagi
Patrick Bultinck
C3
Conference
2006
Coulomb and overlap self-similarities : a comparative selectivity analysis of structure-function relationships for auxin-like molecules
N FERRO
A GALLEGOS
Patrick Bultinck
HJ JACOBSEN
Ramon Carbo-Dorca Carre
T REINARD
A1
Journal Article
in
JOURNAL OF CHEMICAL INFORMATION AND MODELING
2006
Determination of the absolute configuration of three as-hydrindacene
Tom Kuppens
Koen Vandyck
Wouter Herrebout
Patrick Bultinck
C3
Conference
2006
Development of methodology to assign absolute configurations using vibrational circular dichroism
Tom Kuppens
Patrick Bultinck
W Herrebout
Dissertation
2006
Electron delocalization and aromaticity in linear polyacenes : atoms in molecules multicenter delocalization index
Patrick Bultinck
M RAFAT
R PONEC
Bart Van Gheluwe
Ramon Carbo-Dorca Carre
P POPELIER
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY A
2006
Elucidation of the absolute configuration of JNJ-27553292, a CCR2 receptor antagonist, by vibrational circular dichroism analysis of two precursors
Tom Kuppens
W HERREBOUT
Bert Van der Veken
D CORENS
A DE GROOT
J DOYON
G VAN LOMMEN
Patrick Bultinck
A1
Journal Article
in
CHIRALITY
2006
Generalized Polansky Index as an aromaticity measure in polycyclic aromatic hydrocarbons
Patrick Bultinck
Robert Ponec
Ana Gallegos
Stijn Fias
Sofie Van Damme
Ramon Carbo-Dorca Carre
A1
Journal Article
in
CROATICA CHEMICA ACTA
2006
GENERALIZED POPULATION ANALYSIS AND QUANTUM SIMILARITY APPROACH TOWARDS AROMATICITY
Patrick Bultinck
Robert Ponec
Stijn Fias
Ramon Carbo-Dorca Carre
C3
Conference
2006
Generalized population analysis as a means to quantify aromaticity
Robert Ponec
Patrick Bultinck
Ramon Carbo-Dorca Carre
C3
Conference
2006
Intermolecular association of tetrahydrofuran-2-carboxylic acid in solution : a vibrational circular dichroism study
Tom Kuppens
W HERREBOUT
Bert Van der Veken
Patrick Bultinck
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY A
2006
Local aromaticity in polycyclic aromatic hydrocarbons : electron delocalization versus magnetic indices
Patrick Bultinck
Stijn Fias
R PONEC
A1
Journal Article
in
CHEMISTRY-A EUROPEAN JOURNAL
2006
Measuring electron delocalization in aromatic molecules
Patrick Bultinck
Robert Ponec
Ramon Carbo-Dorca Carre
C3
Conference
2006
Multicenter bonding in carbocations with tetracoordinate protons
R PONEC
Patrick Bultinck
P GUTTA
DJ TANTILLO
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY A
2006
Multicenter delocalization indices vs. properties of the electron density at ring critical points : a study on polycyclic aromatic hydrocarbons
M MANDADO
Patrick Bultinck
MJ GONZALEZ-MOA
RA MOSQUERA
A1
Journal Article
in
CHEMICAL PHYSICS LETTERS
2006
Quantifying aromaticity though electron delocalization measures
Patrick Bultinck
Robert Ponec
Ramon Carbo-Dorca Carre
C3
Conference
2006
QUANTUM CHEMICAL PREDICTION OF ADME-Tox PROPERTIES
Sofie Van Damme
Wilfried Langenaeker
Patrick Bultinck
C3
Conference
2006
Structure-activity analysis on ecdysteroids : a structural and quantum chemical approach based on two biological systems
Noel Ferro
Juan E Tacoronte
Thomas Reinard
Patrick Bultinck
Luis A Montero
A1
Journal Article
in
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
2006
Study of molecular quantum similarity of enantiomers of amino acids
G BOON
C VAN ALSENOY
Filip De Proft
Patrick Bultinck
P GEERLINGS
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY A
2006
Toward an alternative hardness kernel matrix structure in the Electronegativity Equalization Method (EEM)
J CHAVES
JM BARROSO
Patrick Bultinck
Ramon Carbo-Dorca Carre
A1
Journal Article
in
JOURNAL OF CHEMICAL INFORMATION AND MODELING
2006
Vibrational circular dichroism DFT study on bicyclo[3.3.0]octane derivatives
Elke Debie
Tom Kuppens
Koen Vandyck
Johan Van der Eycken
Bert Van der Veken
W HERREBOUT
Patrick Bultinck
A1
Journal Article
in
TETRAHEDRON-ASYMMETRY
2006
2005
A MOLECULAR QUANTUM SIMILARITY APPROACH TO AROMATICITY
Patrick Bultinck
Ana Gallegos
Sofie Van Damme
Robert Ponec
Ramon Carbo-Dorca Carre
C3
Conference
2005
A selected ion flow tube study of the reactions of H3O+, NO+ and O-2(center dot+) with some oxygenated biogenic volatile organic compounds
C AMELYNCK
N SCHOON
Tom Kuppens
Patrick Bultinck
E ARIJS
A1
Journal Article
in
INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
2005
Determination of the absolute configuration of three as-hydrindacene compounds by vibrational circular dichroism
Tom Kuppens
Koen Vandyck
Johan Van der Eycken
W HERREBOUT
BJ VAN DER VEKEN
Patrick Bultinck
A1
Journal Article
in
JOURNAL OF ORGANIC CHEMISTRY
2005
Generalized Population Analysis and molecular quantum similarity for molecular aromaticity
Patrick Bultinck
Ramon Carbo-Dorca Carre
R PONEC
P1
Conference
2005
Geometric and electronic similarities between transition structures for electrocyclizations and sigmatropic hydrogen shifts
R PONEC
Patrick Bultinck
Sofie Van Damme
Ramon Carbo-Dorca Carre
DJ TANTILLO
A1
Journal Article
in
THEORETICAL CHEMISTRY ACCOUNTS
2005
Molecular quantum similarity : theory and applications
Patrick Bultinck
X GIRONES
Ramon Carbo-Dorca Carre
A1
Journal Article
in
REVIEWS IN COMPUTATIONAL CHEMISTRY, VOL 21
2005
Molecular quantum similarity of enantiomers of amino acids
Greet Boon
Christian Van Alsenoy
Frank De Proft
Patrick Bultinck
Paul Geerlings
C3
Conference
2005
Molecular quantum similarity of enantiomers of amino acids : a case study
G BOON
C VAN ALSENOY
F DE PROFT
Patrick Bultinck
P GEERLINGS
A1
Journal Article
in
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
2005
Molecular quantum similarity using conceptual DFT descriptors
Patrick Bultinck
Ramon Carbo-Dorca Carre
A1
Journal Article
in
JOURNAL OF CHEMICAL SCIENCES
2005
Multicenter bond indices as a new means for the quantitative characterization of homoaromaticity
R PONEC
Patrick Bultinck
AG SALINER
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY A
2005
Multicenter bond indices as a new measure of aromaticity in polycyclic aromatic hydrocarbons
Patrick Bultinck
R PONEC
Sofie Van Damme
A1
Journal Article
in
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY
2005
Quantum chemical applications in a distributed computing environment
Patrick Bultinck
Tom Kuppens
C3
Conference
2005
Study of the deposition and Raman and XPS characterization of a metal ion tetrasulphonated phthalocyanine layer at gold surfaces : density functional theory calculations to model the vibrational spectra
Karolien De Wael
Philippe Westbroek
Patrick Bultinck
Diederik Depla
Peter Vandenabeele
Mieke Adriaens
Eduard Temmerman
A1
Journal Article
in
ELECTROCHEMISTRY COMMUNICATIONS
2005
The electronegativity equalization method and its application in computational medicinal chemistry
Patrick Bultinck
P1
Conference
2005
2004
A general procedure to obtain quantum mechanical charge and bond order molecular parameters
Ramon Carbo-Dorca Carre
Patrick Bultinck
A1
Journal Article
in
JOURNAL OF MATHEMATICAL CHEMISTRY
2004
A mathematical discussion on density and shape functions, vector semispaces and related questions
Patrick Bultinck
Ramon Carbo-Dorca Carre
A1
Journal Article
in
JOURNAL OF MATHEMATICAL CHEMISTRY
2004
Computational Medicinal Chemistry for Drug Discovery
Book editor
2004
Determination of absolute configuration via vibrational circular dichroism
Tom Kuppens
Patrick Bultinck
Wilfried Langenaeker
A2
Journal Article
in
DRUG DISCOVERY TODAY. TECHNOLOGIES
2004
High-speed calculation of AIM charges through the electronegativity equalization method
Patrick Bultinck
Ruben Vanholme
PLA POPELIER
F DE PROFT
P GEERLINGS
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY A
2004
Multicenter bond indices from projection density population analysis
Patrick Bultinck
Ramon Carbo-Dorca Carre
C3
Conference
2004
Quantum mechanical basis for Mulliken population analysis
Ramon Carbo-Dorca Carre
Patrick Bultinck
A1
Journal Article
in
JOURNAL OF MATHEMATICAL CHEMISTRY
2004
Quantumchemische studie van dissimilariteit van enantiomeren
G Boon
C Van Alsenoy
F De Proft
Patrick Bultinck
C3
Conference
2004
The atomic shell approximation (ASA) revisited
Patrick Bultinck
Ramon Carbo-Dorca Carre
C3
Conference
2004
Vibrationeel circulair dichroïsme als methode voor het bepalen van de absolute configuratie van chirale moleculen
Tom Kuppens
Patrick Bultinck
C3
Conference
2004
2003
ALGEBRAIC INSIGHTS IN NEGATIVE ATOM CONDENSED FUKUI FUNCTIONS
Patrick Bultinck
Ramon Carbo-Dorca Carre
Wilfried Langenaeker
C3
Conference
2003
ALGEBRAIC INSIGHTS IN NEGATIVE ATOM CONDENSED FUKUI FUNCTIONS
Patrick Bultinck
Ramon Carbo-Dorca Carre
Wilfried Langenaeker
C3
Conference
2003
ALGEBRAIC RELATIONSHIPS BETWEEN CONCEPTUAL DFT DESCRIPTORS FROM EEM
Patrick Bultinck
Ramon Carbo-Dorca Carre
C3
Conference
2003
ALGEBRAIC RELATIONSHIPS BETWEEN CONCEPTUAL DFT DESCRIPTORS FROM EEM
Patrick Bultinck
Ramon Carbo-Dorca Carre
C3
Conference
2003
Analysis of a general theorem concerning two non-commuting Hermitian matrices : quantum mechanical implications for ground and excited states
Ramon Carbo-Dorca Carre
Patrick Bultinck
A1
Journal Article
in
JOURNAL OF MATHEMATICAL CHEMISTRY
2003
Computational Aspects of Molecular Quantum Similarity
Patrick Bultinck
Ramon Carbo-Dorca Carre
C3
Conference
2003
Determination of the stereochemistry of 3-hydroxymethyl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine by vibrational circular dichroism and the effect of DFT integration grids
Tom Kuppens
W LANGENAEKER
JP TOLLENAERE
Patrick Bultinck
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY A
2003
Fast calculation of quantum chemical molecular descriptors from the electronegativity equalization method
Patrick Bultinck
W LANGENAEKER
Ramon Carbo-Dorca Carre
JP TOLLENAERE
A1
Journal Article
in
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES
2003
Molecular quantum similarity matrix based clustering of molecules using dendrograms
Patrick Bultinck
Ramon Carbo-Dorca Carre
A1
Journal Article
in
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES
2003
Negative and infinite Fukui functions : the role of diagonal dominance in the hardness matrix
Patrick Bultinck
Ramon Carbo-Dorca Carre
A1
Journal Article
in
JOURNAL OF MATHEMATICAL CHEMISTRY
2003
Negative Fukui functions : new insights based on electronegativity equalization
Patrick Bultinck
Ramon Carbo-Dorca Carre
W LANGENAEKER
A1
Journal Article
in
JOURNAL OF CHEMICAL PHYSICS
2003
Pruning the conformational dependence in the determination of the absolute configuration and the proposal of an algorithm to assign the absolute configuration
Patrick Bultinck
Tom Kuppens
C3
Conference
2003
Quality of approximate electron densities and internal consistency of molecular alignment algorithms in molecular quantum similarity
Patrick Bultinck
Ramon Carbo-Dorca Carre
C VAN ALSENOY
A1
Journal Article
in
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES
2003
Quantum similarity superposition algorithm (QSSA) : a consistent scheme for molecular alignment and molecular similarity based on quantum chemistry
Patrick Bultinck
Tom Kuppens
X GIRONE
Ramon Carbo-Dorca Carre
A1
Journal Article
in
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES
2003
Role of solution conformation and flexibility of short peptide ligands that bind to the p56(lck) SH2 domain
FJ DEKKER
NJ DE MOL
Patrick Bultinck
J KEMMINK
HW HILBERS
RMJ LISKAMP
A1
Journal Article
in
BIOORGANIC & MEDICINAL CHEMISTRY
2003
Similarity and chirality : quantum chemical study of dissimilarity of enantiomers
G BOON
C VAN ALSENOY
F DE PROFT
Patrick Bultinck
P GEERLINGS
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY A
2003
Towards new electronegaticity equalization method (EEM) hardness kernel matrix structure: atomic electronegativities and hardnesses calibration
Juan Barroso
Joaquim Chaves
Ramon Carbo-Dorca Carre
Patrick Bultinck
C3
Conference
2003
VIBRATIONAL CIRCULAR DICHROISM AS A TOOL FOR THE DETERMINATION OF THE STEREOCHEMISTRY AND THE EFFECT OF DFT INTEGRATION GRIDS
Patrick Bultinck
Wilfried Langenaeker
Tom Kuppens
C3
Conference
2003
2002
Algebraic relationships between conceptual DFT quantities and the electronegativity equalization hardness matrix
Patrick Bultinck
Ramon Carbo-Dorca Carre
A1
Journal Article
in
CHEMICAL PHYSICS LETTERS
2002
Generate: a program for 3-d structure generation and conformational analysis of peptides and peptidomimetics
Patrick Bultinck
S Augustynen
HW Hilbers
E Moret
JP Moret
A1
Journal Article
in
JOURNAL OF COMPUTATIONAL CHEMISTRY
2002
Study of ion/molecule reactions of atmospherically important negative ions with methane sulfonic acid
N SCHOON
C AMELYNCK
Patrick Bultinck
E ARIJS
A1
Journal Article
in
INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
2002
The electronegativity equalization method for the fast calculation of atomic charges with quantum chemical accuracy
Patrick Bultinck
Wilfried Langenaeker
Jan P. Tollenaere
C3
Conference
2002
The electronegativity equalization method, I : parametrization and validation for atomic charge calculations
Patrick Bultinck
W LANGENAEKER
P LAHORTE
F DE PROFT
P GEERLINGS
Michel Waroquier
JP TOLLENAERE
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY A
2002
The electronegativity equalization method, II : applicability of different atomic charge schemes
Patrick Bultinck
W LANGENAEKER
P LAHORTE
F DE PROFT
P GEERLINGS
C VAN ALSENOY
JP TOLLENAERE
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY A
2002
2001
GENERATE : a program for peptide 3-structure generation
Patrick Bultinck
S. Augustynen
E.E. Moret
C3
Conference
2001
Kwantumchemie als toegepaste wetenschap
Patrick Bultinck
W Langenaeker
JP Tollenaere
Newsarticle
2001
Molecular mechanics and ab initio conformational analysis of 12-membered and 14-membered tetrathia-crown ethers
Patrick Bultinck
Annelies Huyghebaert
C VAN ALSENOY
André Goeminne
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY A
2001
QUANTUM CHEMISTRY AS ADDED VALUE IN APPLIED CHEMICAL RESEARCH
Patrick Bultinck
C3
Conference
2001
THE ELECTRONEGATIVITY EQUILIBRATION METHOD APPLIED TO GENERATING AB INITIO QUALITY ATOMIC CHARGES
Patrick Bultinck
W. Langenaeker
J.P.A.E. Tollenaere
C3
Conference
2001
Theoretical conformational analysis of 1,3-dimethoxypropane and 14-crown-4 : importance of stabilizing intramolecular interactions
Patrick Bultinck
C VAN ALSENOY
André Goeminne
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY A
2001
2000
Conformational analysis of [12]aneN(4) (1,4,7,10-tetraazacyclododecane) and [14]aneN(4) (1,4,8,11-tetraazacyclotetradecane) using molecular mechanics and ab initio methods
Patrick Bultinck
C Van Alsenoy
André Goeminne
Dirk Van De Vondel
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY A
2000
1999
Ab initio and molecular mechanics study of 1,2-dimethoxyethane and 12-crown-4
Patrick Bultinck
André Goeminne
Dirk Van De Vondel
A1
Journal Article
in
THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE
1999
Ab initio studie aan complexen van (aard)alkalimetaalionen met C2 en C3 bidentaat- en macrocyclische liganden
Patrick Bultinck
Dirk Van De Vondel
A. Goeminne
Dissertation
1999
QUANTUM CHEMISTRY AS A TOOL IN COORDINATION CHEMISTRY : THE CHELATE AND CHELATE RING-SIZE EFFECT
Patrick Bultinck
Dirk Van de Vondel
André Goeminne
C3
Conference
1999
1997
Ab initio studies on chelate compounds with group I and II metal ions
Patrick Bultinck
André Goeminne
Dirk Van de Vondel
C3
Conference
1997
1996
Ab initio conformational analysis of 1,3-propanedithiol
Patrick Bultinck
André Goeminne
Dirk Van De Vondel
A1
Journal Article
in
THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE
1996
1995
Ab-initio conformational analysis of ethane-1,2-dithiol
Patrick Bultinck
André Goeminne
Dirk Van De Vondel
A1
Journal Article
in
THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE
1995
Ab-initio conformational-analysis of ethyleneglycol and 1,3-propanediol
Patrick Bultinck
André Goeminne
Dirk Van De Vondel
A1
Journal Article
in
THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE
1995
Ab-initio conformational-analysis of the chelating bidentate ligands ethylenediamine and 1,3-propanediamine
Patrick Bultinck
André Goeminne
Dirk Van De Vondel
A1
Journal Article
in
THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE
1995