Search Results - "Guerra, Célia Fonseca"

RNA versus DNA G‐Quadruplex: The Origin of Increased Stability by Zaccaria, Francesco, Fonseca Guerra, Célia

“…DNA quadruplexes have been the subject of investigation because of their biological relevance and because of their potential application in supramolecular…”
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The Nature of Hydrogen Bonds: A Delineation of the Role of Different Energy Components on Hydrogen Bond Strengths and Lengths by van der Lubbe, Stephanie C C, Fonseca Guerra, Célia

“…Hydrogen bonds are a complex interplay between different energy components, and their nature is still subject of an ongoing debate. In this minireview, we…”
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Secondary Electrostatic Interaction Model Revised: Prediction Comes Mainly from Measuring Charge Accumulation in Hydrogen-Bonded Monomers by van der Lubbe, Stephanie C. C, Zaccaria, Francesco, Sun, Xiaobo, Fonseca Guerra, Célia

“…The secondary electrostatic interaction (SEI) model is often used to predict and explain relative hydrogen bond strengths of self-assembled systems. The SEI…”
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Comparison of the DFT-SAPT and Canonical EDA Schemes for the Energy Decomposition of Various Types of Noncovalent Interactions by Stasyuk, Olga A, Sedlak, Robert, Guerra, Célia Fonseca, Hobza, Pavel

“…Interaction energies computed with density functional theory can be divided into physically meaningful components by symmetry-adapted perturbation theory…”
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Understanding chemistry with the symmetry‐decomposed Voronoi deformation density charge analysis by Nieuwland, Celine, Vermeeren, Pascal, Bickelhaupt, F. Matthias, Fonseca Guerra, Célia

“…The symmetry‐decomposed Voronoi deformation density (VDD) charge analysis is an insightful and robust computational tool to aid the understanding of chemical…”
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Hydrogen-Bonded Rosettes of Aminotriazines for Selective-Ion Recognition by Petelski, Andre N, Fonseca Guerra, Célia

“…Ion recognition is still an emerging topic in supramolecular chemistry and has aroused great attention in the last few years. In this work, we have examined…”
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Relevance of Orbital Interactions and Pauli Repulsion in the Metal–Metal Bond of Coinage Metals by Brands, Maria B, Nitsch, Jörn, Guerra, Célia Fonseca

“…The importance of relativity and dispersion in metallophilicity has been discussed in numerous studies. The existence of hybridization in the bonding between…”
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NMR 1H‑Shielding Constants of Hydrogen-Bond Donor Reflect Manifestation of the Pauli Principle by Zarycz, M. Natalia C, Fonseca Guerra, Célia

“…NMR spectroscopy is one of the most useful methods for detection and characterization of hydrogen bond (H-bond) interactions in biological systems. For H bonds…”
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How the Chalcogen Atom Size Dictates the Hydrogen‐Bond Donor Capability of Carboxamides, Thioamides, and Selenoamides by Nieuwland, Celine, Fonseca Guerra, Célia

“…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…”
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Cooperativity in the Self‐Assembly of the Guanine Nucleobase into Quartet and Ribbon Structures on Surfaces by Paragi, Gábor, Fonseca Guerra, Célia

“…The guanine nucleobase can self‐assemble into tetrameric or ribbon structures on surfaces or in solution. The origin for the occurrence of different…”
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Efficient Copper-Catalyzed Multicomponent Synthesis of N-Acyl Amidines via Acyl Nitrenes by van Vliet, Kaj M, Polak, Lara H, Siegler, Maxime A, van der Vlugt, Jarl Ivar, Guerra, Célia Fonseca, de Bruin, Bas

“…Direct synthetic routes to amidines are desired, as they are widely present in many biologically active compounds and organometallic complexes. N-Acyl amidines…”
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“Hydridic Hydrogen-Bond Donors” Are Not Hydrogen-Bond Donors by de Azevedo Santos, Lucas, Vermeeren, Pascal, Bickelhaupt, F. Matthias, Fonseca Guerra, Célia

“…Herein, we dismiss a recent proposal by Civiš, Hobza, and co-workers to modify the IUPAC definition of hydrogen bonds in order to expand the scope from…”
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Insights on selenium and tellurium diaryldichalcogenides: A benchmark DFT study by Zaccaria, Francesco, Wolters, Lando P., Fonseca Guerra, Célia, Orian, Laura

“…Selenium based diaryl dichalcogenides are compounds that are receiving attention in organic synthesis as eco‐friendly oxidation agents as well as in…”
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Halogen Bonds in Ligand–Protein Systems: Molecular Orbital Theory for Drug Design by Margiotta, Enrico, van der Lubbe, Stephanie C. C, de Azevedo Santos, Lucas, Paragi, Gabor, Moro, Stefano, Bickelhaupt, F. Matthias, Fonseca Guerra, Célia

“…Halogen bonds are highly important in medicinal chemistry as halogenation of drugs, generally, improves both selectivity and efficacy toward protein active…”
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Normal-to-Abnormal Rearrangement and NHC Activation in Three-Coordinate Iron(II) Carbene Complexes by Day, Benjamin M., Pugh, Thomas, Hendriks, Daniël, Guerra, Célia Fonseca, Evans, David J., Bickelhaupt, F. Matthias, Layfield, Richard A.

“…The ‘normal’ three-coordinate iron–NHC complex [(IPr)Fe(N′′)2] (N″ = N(SiMe3)2) rearranges to its abnormal NHC analogue [(aIPr)Fe(N″)2] (6) on heating,…”
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Nature and Strength of Lewis Acid/Base Interaction in Boron and Nitrogen Trihalides by Rodrigues Silva, Daniela, Azevedo Santos, Lucas, P. Freitas, Matheus, Fonseca Guerra, Célia, Hamlin, Trevor A.

“…We have quantum chemically investigated the bonding between archetypical Lewis acids and bases. Our state‐of‐the‐art computations on the X3B−NY3 Lewis pairs…”
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Nature of Intramolecular Resonance Assisted Hydrogen Bonding in Malonaldehyde and Its Saturated Analogue by Grosch, Alice A, van der Lubbe, Stephanie C. C, Fonseca Guerra, Célia

“…The nature of resonance-assisted hydrogen bonds (RAHB) is still subject of an ongoing debate. We therefore analyzed the σ and π charge redistributions…”
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Telomere Structure and Stability: Covalency in Hydrogen Bonds, Not Resonance Assistance, Causes Cooperativity in Guanine Quartets by Fonseca Guerra, Célia, Zijlstra, Hester, Paragi, Gábor, Bickelhaupt, F. Matthias

“…We show that the cooperative reinforcement between hydrogen bonds in guanine quartets is not caused by resonance‐assisted hydrogen bonding (RAHB). This follows…”
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Probing the redox-conversion of Co(II)-disulfide to Co(III)-thiolate complexes: the effect of ligand-field strength by Marvelous, Christian, de Azevedo Santos, Lucas, Siegler, Maxime A, Fonseca Guerra, Célia, Bouwman, Elisabeth

“…The redox-conversion reaction of cobalt(II)-disulfide to cobalt(III)-thiolate complexes triggered by addition of the bidentate ligand 2,2'-bipyridine has been…”
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Hydrogen‐Bond Strength of CC and GG Pairs Determined by Steric Repulsion: Electrostatics and Charge Transfer Overruled by van der Lubbe, Stephanie C C, Fonseca Guerra, Célia

“…Theoretical and experimental studies have elucidated the bonding mechanism in hydrogen bonds as an electrostatic interaction, which also exhibits considerable…”
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