Celine NieuwlandVrije Universiteit Amsterdam | VU · Division of Theoretical Chemistry
Celine Nieuwland
Master of Science
PhD candidate in Theoretical Chemistry at VU Amsterdam
About
15
Publications
1,294
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213
Citations
Citations since 2017
Introduction
PhD candidate in theoretical chemistry at VU Amsterdam. My research focusses on the understanding of intermolecular interactions in supramolecular assemblies, varying from DNA to hydrogen-bonded polymers.
Additional affiliations
September 2019 - December 2019
Education
September 2017 - July 2019
September 2017 - July 2019
Publications
Publications (15)
The amino groups of thio- and selenoamides can act as stronger hydrogen-bond donors than of carboxamides, despite the lower electronegativity of S and Se. This phenomenon has been experimentally explored, particularly in organocatalysis, but a sound electronic explanation is lacking. Our quantum chemical investigations show that the NH2 groups in t...
We have quantum chemically analyzed the influence of nucleotide composition and sequence (that is, order) on the stability of double-stranded B-DNA triplets in aqueous solution. To this end, we have investigated the structure and bonding of all 32 possible DNA duplexes with Watson–Crick base pairing, using dispersion-corrected DFT at the BLYP-D3(BJ...
It has been experimentally observed that water–ice-embedded polycyclic aromatic hydrocarbons (PAHs) form radical cations when exposed to vacuum UV irradiation, whereas ammonia-embedded PAHs lead to the formation of radical anions. In this study, we explain this phenomenon by investigating the fundamental electronic differences between water and amm...
To gain better understanding of the stabilizing interactions between metal ions and DNA quadruplexes, dispersion-corrected density functional theory (DFT-D) based calculations were performed on double-, triple- and four-layer guanine tetrads interacting with alkali metal cations. All computations were performed in aqueous solution that mimics artif...
Invited for the cover of this issue are Celine Nieuwland and Célia Fonseca Guerra of the Vrije Universiteit Amsterdam. The image depicts how the increasing atom size of the chalcogen from O to S to Se elongates the carbon–chalcogen bond in amides due to the increase in the steric Pauli repulsion and thereby enhances the amide hydrogen‐bond donor st...
Thioamides and selenoamides are better hydrogen‐bond donors than carboxamides because their amino groups are more positively charged. Quantum chemical analyses reveal that this counterintuitive phenomenon, which cannot be explained by the electronegativity, originates from the larger electronic density flow from the nitrogen lone pair of the NH2 gr...
Invited for this month's cover are the groups of Célia Fonseca Guerra at the Vrije Universiteit Amsterdam and Leiden University, Giampaolo Barone from the Università degli Studi di Palermo, and F. Matthias Bickelhaupt at Vrije Universiteit Amsterdam and Radboud University Nijmegen. The cover picture shows the four primary interaction components (hy...
The front cover provided by the TheoCheM group from Vrije Universiteit Amsterdam shows the four primary interaction components (hydrogen bonding, cross-terms, base stacking, and solvation) that determine the stability of B-DNA duplexes. Quantum chemical analyses identify an interplay between the stabilizing hydrogen bonds between nucleotides that d...
The front cover artwork is provided by the TheoCheM group of the Vrije Universiteit Amsterdam. The image shows that guanine quadruplexes have a stronger binding affinity for divalent cations than monovalent cations. Read the full text of the Article at 10.1002/cphc.202100529. “In their contribution, Fonseca Guerra, Hamlin, and co‐workers report a u...
The Front Cover shows that guanine quadruplexes have a stronger binding affinity for divalent cations than monovalent cations. More information can be found in the Article by Trevor A. Hamlin, Célia Fonseca Guerra and co‐workers.
The formation of guanine quadruplexes (GQ) in DNA is crucial in telomere homeostasis and regulation of gene expression. Pollution metals can interfere with these DNA superstructures upon coordination. In this work, we study the affinity of the internal GQ channel site towards alkaline earth metal (Mg 2+ , Ca 2+ , Sr 2+ , and Ba 2+ ), and (post-)tra...
The design of molecular-level communication tools engages the field of nanobiotechnology. In this issue of Chem, Clayden and co-workers report a novel mechanism of spatial molecular communication through a single strand of hydrogen-bonded oligomers. These “minimalistic” polarity switches distinguish themselves from conventional strategies by not em...
In this work, the effect of the alkali cation (Li+, Na+, K+, and Cs+) in alkaline electrolytes with and without Fe impurities is investigated for enhancing the activity of nickel‐oxyhydroxide (NiOOH) for the oxygen evolution reaction (OER). Cyclic voltammograms show that Fe impurities have a significant catalytic effect on OER activity; however, bo...
In Übereinstimmung mit einem Modell für die pH‐Abhängigkeit der NiOOH‐Aktivität der Sauerstoffentwicklungsreaktion (OER) wird ein intrinsischer Kationeneffekt auf die OER‐Aktivität von Fe‐freien Ni‐Oxyhydroxid‐Katalysatoren identifiziert. Dieser Kationeneffekt bietet eine Erklärung für die Aktivierung von Ni(Fe)OOH‐Katalysatoren mit Elektrolytkatio...
Projects
Project (1)
The 3rd European Symposium on Chemical Bonding (CBOND2020) will be held from 22 till 25 September 2020 in Amsterdam, The Netherlands.
***SCOPE***
The primary objective of CBOND2020 is the exchange of the latest developments and ideas in the field of chemical bonding.
***SCHOOL FOR YOUNG RESEARCHERS***
On Monday 21-09-2020, the day before the main conference begins, CBOND2020 will have a school for PhD students on Kohn-Sham molecular orbital (MO) theory and the associated canonical energy decomposition analysis (EDA), as implemented in the ADF program. This school will have lectures in the morning and a hands-on computer lab in the afternoon.
For more information go to: https://science.vu.nl/en/research/chemistry-pharmaceutical-sciences/cbond2020-conference/index.aspx
Follow us on Twitter! https://twitter.com/cbond2020
