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
11 - 20 of 61
- Model-averaging of ab initio spectra for the absolute configuration assignment via vibrational circular dichroism(2017)
Authors: Guglielmo Monaco, Francesco Aquino, Riccardo Zanasi, Wouter Herrebout, Patrick Bultinck, Antonio Massa
Pages: 28028 - 28036 - Analysis of molecular and (di)atomic dual-descriptor functions and matrices(2017)
Authors: Diego R Alcoba, Ofelia B Ona, Alicia Torre, Luis Lain, Patrick Bultinck
- The effect of hydrogen bond strength on emission properties in 2-(2'-hydroxyphenyl)imidazo[1,2-a]pyridines(2016)
Authors: Anton J Stasyuk, Patrick Bultinck, Daniel T Gryko, Michal K Cyranski
Pages: 198 - 213 - 4th International conference on chemical bonding(2016)
Authors: Jesus M Ugalde, Patrick Bultinck, F Matthias Bickelhaupt, Anastassia N Alexandrova
Pages: 9353 - 9356 - Constrained CI calculations to investigate charge transfer and the effects of the integer nature of the electron(2016)
Authors: Mario Van Raemdonck, Stijn De Baerdemacker, Guillaume Acke, Frank De Proft, Dimitri Van Neck, Patrick Bultinck
Number of pages: 1 - Exploring the role of the 3-center-4-electron bond in hypervalent U+03BB³-iodanes using the methodology of domain averaged Fermi holes(2016)
Authors: Halua Pinto de Magalhães, Hans Peter Lüthi, Patrick Bultinck
Pages: 846 - 856 - Three-dimensional networks containing rectangular Sr-4 and Ba-4 units : synthesis, structure, bonding, and potential application for Ne gas separation(2015)
Authors: Subhajit Mandal, Sudip Pan, Dibakar Deb, Santanab Giri, Soma Duley, Slavko Radenkovic, David L Cooper, Patrick Bultinck, Anakuthil Anoop, Manish Bhattacharjee, et al.
Pages: 1501 - 1509 - A problematic issue for atoms in molecules: impact of (quasi-)degenerate states on Quantum Theory Atoms in Molecules and Hirshfeld-I properties(2015)
Authors: Patrick Bultinck, Dylan Jayatilaka, Carlos Cardenas, Ángel Martín Pendás, Julia Contreras-García
Pages: 106 - 111 - Chiroptical studies on brevianamide B : vibrational and electronic circular dichroism confronted(2015)
Authors: Patrick Bultinck, Fanny L Cherblanc, Matthew J Fuchter, Wouter A Herrebout, Ya-Pei Lo, Henry S Rzepa, Giuliano Siligardi, Marko Weimar
Pages: 3359 - 3367 - Six questions on topology in theoretical chemistry(2015)
Authors: 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.
Pages: 2 - 16