Patrick Bultinck

Publication Activity (10 Years)

Years Active: 2016-2023
Publications (10 Years): 13

Top Topics

Molecularly Imprinted

Transition Metal

Molecular Dynamics

Top Venues

Journal of chemical theory and computation

Journal of molecular modeling

The Journal of chemical physics

Physical chemistry chemical physics : PCCP

This page only lists publications with an associated author ORCID identifier.

Publications

Guillaume Acke, Daria Tolstykh, Xeno De Vriendt, Patrick Bultinck
Extending Conceptual Density Functional Theory toward First-Order Reduced Density Matrices: An Open Subsystems Viewpoint on the Fukui Matrix. Journal of chemical theory and computation (2023)
Tom Vermeyen, Ana V Cunha, Patrick Bultinck, Wouter A Herrebout
Impact of conformation and intramolecular interactions on vibrational circular dichroism spectra identified with machine learning. Communications chemistry 6 (1) (2023)
Daria Tolstykh, Laurent Lemmens, Stijn De Baerdemacker, Dimitri Van Neck, Patrick Bultinck, Guillaume Acke
Uncovering Clar's aromatic π -sextet rule in the Hubbard model using Maximum Probability Domain Partitions. Journal of computational chemistry 43 (7) (2022)
Laurent Lemmens, Xeno De Vriendt, Patrick Bultinck, Guillaume Acke
Analyzing the Behavior of Spin Phases in External Magnetic Fields by Means of Spin-Constrained States. Journal of chemical theory and computation 18 (6) (2022)
Ouissam El Bakouri, Dariusz W Szczepanik, Kjell Jorner, Rabia Ayub, Patrick Bultinck, Miquel Solá, Henrik Ottosson
Three-Dimensional Fully π-Conjugated Macrocycles: When 3D-Aromatic and When 2D-Aromatic-in-3D? Journal of the American Chemical Society 144 (19) (2022)
Tom Vermeyen, Jure Brence, Robin Van Echelpoel, Roy Aerts, Guillaume Acke, Patrick Bultinck, Wouter A Herrebout
Exploring machine learning methods for absolute configuration determination with vibrational circular dichroism. Physical chemistry chemical physics : PCCP 23 (35) (2021)
Xeno De Vriendt, Laurent Lemmens, Stijn De Baerdemacker, Patrick Bultinck, Guillaume Acke
Quantifying Delocalization and Static Correlation Errors by Imposing (Spin)Population Redistributions through Constraints on Atomic Domains. Journal of chemical theory and computation 17 (11) (2021)
Caitlin Lanssens, Paul W Ayers, Dimitri Van Neck, Stijn De Baerdemacker, Klaas Gunst, Patrick Bultinck
Method for making 2-electron response reduced density matrices approximately N-representable. The Journal of chemical physics 148 (8) (2018)
Diego R Alcoba, Alicia Torre, Luis Lain, Gustavo E Massaccesi, Ofelia B Oña, Eduardo M Honoré, Ward Poelmans, Dimitri Van Neck, Patrick Bultinck, Stijn De Baerdemacker
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. The Journal of chemical physics 148 (2) (2018)
Kjell Jorner, Burkhard O Jahn, Patrick Bultinck, Henrik Ottosson
Triplet state homoaromaticity: concept, computational validation and experimental relevance. Chemical science 9 (12) (2018)
Guillaume Acke, Patrick Bultinck
The influence of correlation on (de)localization indices from a valence bond perspective. Journal of molecular modeling 24 (10) (2018)
Diego R Alcoba, Ofelia B Oña, Alicia Torre, Luis Lain, Patrick Bultinck
Analysis of molecular and (di)atomic dual-descriptor functions and matrices. Journal of molecular modeling 23 (6) (2017)
Ofelia B Oña, Olivier De Clercq, Diego R Alcoba, Alicia Torre, Luis Lain, Dimitri Van Neck, Patrick Bultinck
Atom and Bond Fukui Functions and Matrices: A Hirshfeld-I Atoms-in-Molecule Approach. Chemphyschem : a European journal of chemical physics and physical chemistry 17 (18) (2016)