Frank Blockhuys
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Explore the profile of Frank Blockhuys including associated specialties, affiliations and a list of published articles.
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39
Citations
62
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Recent Articles
1.
Driscoll O, Van Hecke K, Vande Velde C, Blockhuys F, Rubens M, Kuwaba T, et al.
Int J Mol Sci
. 2024 Oct;
25(19).
PMID: 39409146
This article explores the important, and yet often overlooked, solid-state structures of selected bioaromatic compounds commonly found in lignin hydrogenolysis oil, a renewable bio-oil that holds great promise to substitute...
2.
Cunha A, Havenith R, Van Alsenoy C, Blockhuys F
Chemistry
. 2023 Aug;
29(67):e202302449.
PMID: 37650487
The surprising differences between the experimental solid-state and calculated gas-phase structures of 5-oxo-1,3,2,4-dithiadiazole (Roesky's ketone, 1) and 1-oxo-1,2,4,3,5-trithiadiazole (Roesky's sulfoxide, 2), identified and studied in a series of papers published...
3.
Gys N, Pawlak B, Marcoen K, Reekmans G, Velasco L, An R, et al.
Chempluschem
. 2023 Feb;
88(3):e202200441.
PMID: 36802130
While synthesis-properties-performance correlations are being studied for organophosphonic acid grafted TiO , their stability and the impact of the exposure conditions on possible changes in the interfacial surface chemistry remain...
4.
Gys N, Pawlak B, Luntadila Lufungula L, Marcoen K, Wyns K, Baert K, et al.
RSC Adv
. 2022 Dec;
12(55):36046-36062.
PMID: 36545072
Modification of metal oxides with organophosphonic acids (PAs) provides the ability to control and tailor the surface properties. The metal oxide phosphonic acid bond (M-O-P) is known to be stable...
5.
Gys N, An R, Pawlak B, Vogelsang D, Wyns K, Baert K, et al.
ACS Omega
. 2022 Dec;
7(49):45409-45421.
PMID: 36530305
Amino-alkylphosphonic acid-grafted TiO materials are of increasing interest in a variety of applications such as metal sorption, heterogeneous catalysis, CO capture, and enzyme immobilization. To date, systematic insights into the...
6.
Lehtola S, Blockhuys F, Van Alsenoy C
Molecules
. 2020 Mar;
25(5).
PMID: 32182727
A uniform derivation of the self-consistent field equations in a finite basis set is presented. Both restricted and unrestricted Hartree-Fock (HF) theory as well as various density functional approximations are...
7.
Cautereels J, Giribaldi J, Enjalbal C, Blockhuys F
Rapid Commun Mass Spectrom
. 2020 Mar;
34(12):e8778.
PMID: 32144813
Rationale: Both amide bond protonation triggering peptide fragmentations and the controversial b -ion structures have been subjects of intense research. The involvement of histidine (H), with its imidazole side chain...
8.
Cautereels J, Van Hee N, Chatterjee S, Van Alsenoy C, Lemiere F, Blockhuys F
J Mass Spectrom
. 2019 Oct;
55(7):e4446.
PMID: 31652378
The identification of peptides and proteins from tandem mass spectra is a difficult task and multiple tools have been developed to aid this identification. We present a new method called...
9.
Cautereels J, Blockhuys F
J Am Soc Mass Spectrom
. 2017 Mar;
28(6):1227-1235.
PMID: 28349436
The quantum chemical mass spectrometry for materials science (QCMS) method is used to verify the proposed mechanism for proton transfer - the Mobile Proton Model (MPM) - by histidine for...
10.
Cautereels J, Claeys M, Geldof D, Blockhuys F
J Mass Spectrom
. 2017 Feb;
51(8):602-614.
PMID: 28239969
The electron ionization mass spectra of four organic compounds are predicted based on the results of quantum chemical calculations at the DFT/B3LYP/6-311 + G* level of theory. This prediction is...