Zobrazeno 1 - 10
of 20
pro vyhledávání: '"Stephanie C. C. van der Lubbe"'
Publikováno v:
npj Computational Materials, Vol 9, Iss 1, Pp 1-7 (2023)
Abstract Understanding the thermodynamic properties of electrolyte solutions is of vital importance for a myriad of physiological and technological applications. The mean activity coefficient γ ± is associated with the deviation of an electrolyte s
Externí odkaz:
https://doaj.org/article/f489d669b86449deaf896612b81a46b2
Autor:
F. Matthias Bickelhaupt, Célia Fonseca Guerra, Stephanie C. C. van der Lubbe, Pascal Vermeeren
Publikováno v:
Chemistry (Weinheim an Der Bergstrasse, Germany)
Chemistry : a European Journal, 26, 15690-15699
Chemistry-A European Journal, 26(67), 15690-15699. Wiley-VCH Verlag
Chemistry : a European Journal, 26, 67, pp. 15690-15699
van der Lubbe, S C C, Vermeeren, P, Fonseca Guerra, C & Bickelhaupt, F M 2020, ' The Nature of Nonclassical Carbonyl Ligands Explained by Kohn–Sham Molecular Orbital Theory ', Chemistry-A European Journal, vol. 26, no. 67, pp. 15690-15699 . https://doi.org/10.1002/chem.202003768
Chemistry : a European Journal, 26, 15690-15699
Chemistry-A European Journal, 26(67), 15690-15699. Wiley-VCH Verlag
Chemistry : a European Journal, 26, 67, pp. 15690-15699
van der Lubbe, S C C, Vermeeren, P, Fonseca Guerra, C & Bickelhaupt, F M 2020, ' The Nature of Nonclassical Carbonyl Ligands Explained by Kohn–Sham Molecular Orbital Theory ', Chemistry-A European Journal, vol. 26, no. 67, pp. 15690-15699 . https://doi.org/10.1002/chem.202003768
When carbonyl ligands coordinate to transition metals, their bond distance either increases (classical) or decreases (nonclassical) with respect to the bond length in the isolated CO molecule. C−O expansion can easily be understood by π‐back‐d
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c180454d131db31025b0da6c3871365b
https://hdl.handle.net/2066/237713
https://hdl.handle.net/2066/237713
Autor:
Diego Cesario, Francesca Nunzi, Célia Fonseca Guerra, Stephanie C. C. van der Lubbe, Pascal Vermeeren, Lucas de Azevedo Santos
Publikováno v:
ChemPlusChem, 87(2):e202100436. Wiley-VCH Verlag
Santos, L A, Cesario, D, Vermeeren, P, Lubbe, S C C, Nunzi, F & Guerra, C F 2021, ' σ-Electrons Responsible for Cooperativity and Ring Equalization in Hydrogen-Bonded Supramolecular Polymers ', ChemPlusChem, vol. 87, no. 2, e202100436 . https://doi.org/10.1002/cplu.202100436
ChemPlusChem, 87(2). WILEY-V C H VERLAG GMBH
Santos, L A, Cesario, D, Vermeeren, P, Lubbe, S C C, Nunzi, F & Guerra, C F 2021, ' σ-Electrons Responsible for Cooperativity and Ring Equalization in Hydrogen-Bonded Supramolecular Polymers ', ChemPlusChem, vol. 87, no. 2, e202100436 . https://doi.org/10.1002/cplu.202100436
ChemPlusChem, 87(2). WILEY-V C H VERLAG GMBH
We have quantum chemically analyzed the cooperative effects and structural deformations of hydrogen-bonded urea, deltamide, and squaramide linear chains using dispersion-corrected density functional theory at BLYP-D3(BJ)/TZ2P level of theory. Our pur
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::77c61156caf76f1ea2f99adc2b3e83b1
https://research.vu.nl/en/publications/ad24660a-3117-4089-96d7-d05132323a0f
https://research.vu.nl/en/publications/ad24660a-3117-4089-96d7-d05132323a0f
Autor:
Stephanie C. C. van der Lubbe, Celine Nieuwland, Trevor A. Hamlin, Célia Fonseca Guerra, Francesco Zaccaria
Publikováno v:
CHEMPHYSCHEM, 22(22), 2286-2296. WILEY-V C H VERLAG GMBH
Zaccaria, F, van der Lubbe, S C C, Nieuwland, C, Hamlin, T A & Fonseca Guerra, C 2021, ' How Divalent Cations Interact with the Internal Channel Site of Guanine Quadruplexes ', ChemPhysChem, vol. 22, no. 22, pp. 2286-2296 . https://doi.org/10.1002/cphc.202100529
ChemPhysChem, 22(22), 2286-2296. Wiley-VCH Verlag
Zaccaria, F, van der Lubbe, S C C, Nieuwland, C, Hamlin, T A & Fonseca Guerra, C 2021, ' How Divalent Cations Interact with the Internal Channel Site of Guanine Quadruplexes ', ChemPhysChem, vol. 22, no. 22, pp. 2286-2296 . https://doi.org/10.1002/cphc.202100529
ChemPhysChem, 22(22), 2286-2296. Wiley-VCH Verlag
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 intern
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1f56c3a935f103e1d069440ae41f2fc1
https://pubmed.ncbi.nlm.nih.gov/34435425
https://pubmed.ncbi.nlm.nih.gov/34435425
Publikováno v:
Van Der Lubbe, S C C, Zaccaria, F, Sun, X & Guerra, C F 2019, ' Secondary Electrostatic Interaction Model Revised : Prediction Comes Mainly from Measuring Charge Accumulation in Hydrogen-Bonded Monomers ', Journal of the American Chemical Society, vol. 141, no. 12, pp. 4878-4885 . https://doi.org/10.1021/jacs.8b13358
Journal of the American Chemical Society
Journal of the American Chemical Society, 141(12), 4878-4885. American Chemical Society
Journal of the American Chemical Society
Journal of the American Chemical Society, 141(12), 4878-4885. American Chemical Society
The secondary electrostatic interaction (SEI) model is often used to predict and explain relative hydrogen bond strengths of self-assembled systems. The SEI model oversimplifies the hydrogen-bonding mechanisms by viewing them as interacting point cha
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::46fab3df4f2abdc9c4118ed3f2c1b60f
https://doi.org/10.1021/jacs.8b13358
https://doi.org/10.1021/jacs.8b13358
Autor:
Lucas de Azevedo Santos, Teodorico C. Ramalho, Trevor A. Hamlin, F. Matthias Bickelhaupt, Stephanie C. C. van der Lubbe
Publikováno v:
ChemistryOpen
The Front Cover shows the key message of our work, that is, the covalency of the chalcogen bonds, in an elegantly simple and attractive manner. To that end, the chalcogen bonds are represented by schematic 3D structures of the bond donor D(2)Ch and t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c295744513dab63e49d118b232c73592
https://europepmc.org/articles/PMC8015728/
https://europepmc.org/articles/PMC8015728/
Publikováno v:
Van Der Lubbe, S C C, Haim, A, Van Heesch, T & Fonseca Guerra, C 2020, ' Tuning the Binding Strength of even and Uneven Hydrogen-Bonded Arrays with Remote Substituents ', Journal of Physical Chemistry A, vol. 124, no. 45, pp. 9451-9463 . https://doi.org/10.1021/acs.jpca.0c07815
The Journal of Physical Chemistry. a
Journal of Physical Chemistry A, 124(45), 9451-9463. American Chemical Society
The Journal of Physical Chemistry. a
Journal of Physical Chemistry A, 124(45), 9451-9463. American Chemical Society
We investigated the tunability of hydrogen bond strength by altering the charge accumulation around the frontier atoms with remote substituents. For pyridine···H2O with NH2 and CN substituted at different positions on pyridine, we find that the el
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ae31b7f4ef12a2ef2567e18d829d165e
https://hdl.handle.net/1871.1/06628eb4-2f59-43f1-a097-5bd91d89ee8d
https://hdl.handle.net/1871.1/06628eb4-2f59-43f1-a097-5bd91d89ee8d
Autor:
F. Matthias Bickelhaupt, Célia Fonseca Guerra, Stephanie C. C. van der Lubbe, Enrico Margiotta, Stefano Moro, Gábor Paragi, Lucas de Azevedo Santos
Publikováno v:
Journal of Chemical Information and Modeling
Journal of Chemical Information and Modeling, 60, 1317-1328
Journal of chemical information and modeling, 60(3), 1317-1328. American Chemical Society
Journal of Chemical Information and Modeling, 60, 3, pp. 1317-1328
Margiotta, E, van der Lubbe, S C C, de Azevedo Santos, L, Paragi, G, Moro, S, Bickelhaupt, F M & Fonseca Guerra, C 2020, ' Halogen Bonds in Ligand-Protein Systems : Molecular Orbital Theory for Drug Design ', Journal of chemical information and modeling, vol. 60, no. 3, pp. 1317-1328 . https://doi.org/10.1021/acs.jcim.9b00946
Journal of Chemical Information and Modeling, 60, 1317-1328
Journal of chemical information and modeling, 60(3), 1317-1328. American Chemical Society
Journal of Chemical Information and Modeling, 60, 3, pp. 1317-1328
Margiotta, E, van der Lubbe, S C C, de Azevedo Santos, L, Paragi, G, Moro, S, Bickelhaupt, F M & Fonseca Guerra, C 2020, ' Halogen Bonds in Ligand-Protein Systems : Molecular Orbital Theory for Drug Design ', Journal of chemical information and modeling, vol. 60, no. 3, pp. 1317-1328 . https://doi.org/10.1021/acs.jcim.9b00946
Halogen bonds are highly important in medicinal chemistry as halogenation of drugs, generally, improves both selectivity and efficacy toward protein active sites. However, accurate modeling of halogen bond interactions remains a challenge, since a th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8d4d7fd285c66fa80b4881c37ee11d6d
https://pubmed.ncbi.nlm.nih.gov/32003997
https://pubmed.ncbi.nlm.nih.gov/32003997
Autor:
Trevor A. Hamlin, Pascal Vermeeren, Célia Fonseca Guerra, Stephanie C. C. van der Lubbe, F. Matthias Bickelhaupt
Publikováno v:
Nature Protocols
Vermeeren, P, van der Lubbe, S C C, Fonseca Guerra, C, Bickelhaupt, F M & Hamlin, T A 2020, ' Understanding chemical reactivity using the activation strain model ', Nature Protocols, vol. 15, no. 2, pp. 649-667 . https://doi.org/10.1038/s41596-019-0265-0
Nature Protocols, 15(2), 649-667. Nature Publishing Group
Vermeeren, P, van der Lubbe, S C C, Fonseca Guerra, C, Bickelhaupt, F M & Hamlin, T A 2020, ' Understanding chemical reactivity using the activation strain model ', Nature Protocols, vol. 15, no. 2, pp. 649-667 . https://doi.org/10.1038/s41596-019-0265-0
Nature Protocols, 15(2), 649-667. Nature Publishing Group
Understanding chemical reactivity through the use of state-of-the-art computational techniques enables chemists to both predict reactivity and rationally design novel reactions. This protocol aims to provide chemists with the tools to implement a pow
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::69a806403ba8804b155d9f54c793bd8f
https://hdl.handle.net/2066/216198
https://hdl.handle.net/2066/216198
Autor:
Jun Zhou, Stephanie C. C. van der Lubbe, Jean-Louis Mergny, Mingpan Cheng, Dehui Qiu, Jiawei Wang, Jielin Chen, Huangxian Ju, David Monchaud, Célia Fonseca Guerra
Publikováno v:
CCS Chemistry
CCS Chemistry, 2020, 2, pp.2183-2193. ⟨10.31635/ccschem.020.202000473⟩
CCS Chemistry, Chinese Chemical Society, 2020, 2, pp.2183-2193. ⟨10.31635/ccschem.020.202000473⟩
Chen, J, Wang, J, van der Lubbe, S C C, Cheng, M, Qiu, D, Monchaud, D, Mergny, J L, Fonseca Guerra, C, Ju, H & Zhou, J 2021, ' A push–pull mechanism helps design highly competent G-quadruplex-DNA catalysts ', CCS Chemistry, vol. 3, no. 8, pp. 2183-2193 . https://doi.org/10.31635/ccschem.020.202000473
CCS Chemistry, 3(8), 2183-2193. Chinese Chemical Society
CCS Chemistry, 2020, 2, pp.2183-2193. ⟨10.31635/ccschem.020.202000473⟩
CCS Chemistry, Chinese Chemical Society, 2020, 2, pp.2183-2193. ⟨10.31635/ccschem.020.202000473⟩
Chen, J, Wang, J, van der Lubbe, S C C, Cheng, M, Qiu, D, Monchaud, D, Mergny, J L, Fonseca Guerra, C, Ju, H & Zhou, J 2021, ' A push–pull mechanism helps design highly competent G-quadruplex-DNA catalysts ', CCS Chemistry, vol. 3, no. 8, pp. 2183-2193 . https://doi.org/10.31635/ccschem.020.202000473
CCS Chemistry, 3(8), 2183-2193. Chinese Chemical Society
International audience; Massive efforts are currently being invested to improve the performance, versatility, and scope of applications of nucleic acid catalysts. G-quadruplex (G4)/hemin DNAzymes are of particular interest owing to their structural p
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::00414e3edeae44b6f593bff5cee72788
https://hal.science/hal-02955772
https://hal.science/hal-02955772