Researcher
Patrick Bultinck
- Keywords:quantum chemistry, spectroscopy
- Disciplines:Statistical mechanics in chemistry, Theoretical and computational chemistry not elsewhere classified, Quantum chemistry, Physical chemistry not elsewhere classified, (Bio)molecular modelling and design, Molecular physics
Affiliations
- Department of Chemistry (Department)
Responsible
From1 Oct 2018 → Today - Department of Chemistry (Department)
Member
From1 Oct 2018 → Today - Department of Archaeology (Department)
Member
From1 Jun 2017 → 30 Sep 2017 - Department of Chemistry (Department)
Member
From1 Oct 1993 → Today
Projects
1 - 8 of 8
- Making a quantum computer talk chemistry: conceptual open quantum systems as insightful tools for quantum computing approaches to quantum chemistryFrom1 Nov 2023 → TodayFunding: FWO fellowships
- Making a quantum computer talk chemistry: conceptual open quantum systems as insightful tools for quantum computing approaches to quantum chemistryFrom1 Oct 2023 → 31 Oct 2023Funding: BOF - doctoral mandates
- Going against the current: dissecting the Nucleus-Independent Chemical Shift to reveal its fundamental flawsFrom1 Oct 2023 → TodayFunding: BOF - projects
- Discovering chemical rules and concepts using explainable deep learning.From1 Jan 2020 → 31 Dec 2023Funding: FWO research project (including WEAVE projects)
- Theoretical Extensions and Chemical Characterization of Maximum Probability Domains.From1 Oct 2019 → TodayFunding: BOF - projects
- Highly accurate and universally applicable geminals based electronic structure theory.From1 Jan 2017 → 31 Dec 2020Funding: FWO research project (including WEAVE projects)
- Chemical property prediction using spectral-signature Kriging of molecular surface topologyFrom1 Dec 2015 → 30 Nov 2019Funding: BOF - Other initiatives
- Pre-allocated professorship in Quantum ChemistryFrom1 Feb 2013 → 31 Jan 2018Funding: BOF - Research professorship
Publications
1 - 10 of 61
- Impact of conformation and intramolecular interactions on vibrational circular dichroism spectra identified with machine learning(2023)
Authors: Tom Vermeyen, Ana Cunha, Patrick Bultinck, Wouter Herrebout
- Three-dimensional fully pi-conjugated macrocycles : when 3D-aromatic and when 2D-aromatic-in-3D?(2022)
Authors: Ouissam El Bakouri, Dariusz W. Szczepanik, Kjell Jorner, Rabia Ayub, Patrick Bultinck, Miquel Sola, Henrik Ottosson
Pages: 8560 - 8575 - Chemical response functions in (quasi-)degenerate states(2022)
Authors: Patrick Bultinck, Carlos Cardenas, Shubin Liu
Pages: 93 - 109 - Constrained iterative Hirshfeld charges : a variational approach(2022)
Authors: Leila Pujal, Maximilian Van Zyl, Esteban Vöhringer-Martinez, Toon Verstraelen, Patrick Bultinck, Paul W. Ayers, Farnaz Heidar-Zadeh
- CFA-18 : a homochiral metal-organic framework (MOF) constructed from rigid enantiopure bistriazolate linker molecules(2020)
Authors: Katharina Knippen, Bjoern Bredenkoetter, Lisa Kanschat, Maryana Kraft, Tom Vermeyen, Wouter Herrebout, Kunihisa Sugimoto, Patrick Bultinck, Dirk Volkmer
Pages: 15758 - 15768 - A new type of zoomorphic brooch : sculptural Gallo- Roman squirrel brooches with enamel inlay(2019)
Authors: Patrick Bultinck, Ann Verlaeckt, Stijn Heeren
Pages: 23 - 25 - Comparative study of the vibrational optical activity techniques in structure elucidation : the case of galantamine(2019)
Authors: Kourosch Abbaspour Tehrani, Wouter A. Herrebout, Patrick Bultinck, Christian Johannessen
Pages: 14133 - 14139 - Method for making 2-electron response reduced density matrices approximately N-representable(2018)
Authors: Caitlin Lanssens, Paul W Ayers, Dimitri Van Neck, Stijn De Baerdemacker, Klaas Gunst, Patrick Bultinck
- Covalency and ionicity do not oppose each other : relationship between Si-O bond character and basicity of siloxanes(2018)
Authors: Malte Fugel, Maxie F Hesse, Rumpa Pal, Jens Beckmann, Dylan Jayatilaka, Michael J Turner, Amir Karton, Patrick Bultinck, Graham S Chandler, Simon Grabowsky
Pages: 15275 - 15286 - Triplet state homoaromaticity : concept, computational validation and experimental relevance(2018)
Authors: Kjell Jorner, Burkhard O Jahn, Patrick Bultinck, Henrik Ottosson
Pages: 3165 - 3176