Search Results - "van Beek, Bas"

Nucleophilic Substitution in Solution: Activation Strain Analysis of Weak and Strong Solvent Effects by Hamlin, Trevor A., van Beek, Bas, Wolters, Lando P., Bickelhaupt, F. Matthias

“…We have quantum chemically studied the effect of various polar and apolar solvents on the shape of the potential energy surface (PES) of a diverse collection…”
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CAT: A Compound Attachment Tool for the Construction of Composite Chemical Compounds by van Beek, Bas, Zito, Juliette, Visscher, Lucas, Infante, Ivan

“…The continuous improvement of computer architectures allows for the simulation of molecular systems of growing sizes. However, such calculations still require…”
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The Reactivity of CsPbBr3 Nanocrystals toward Acid/Base Ligands by Zaccaria, Francesco, Zhang, Baowei, Goldoni, Luca, Imran, Muhammad, Zito, Juliette, van Beek, Bas, Lauciello, Simone, De Trizio, Luca, Manna, Liberato, Infante, Ivan

“…The interaction of lead bromide perovskite nanocrystals with charged ligands, such as salts, zwitterions, or acid–base pairs, has been extensively documented…”
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Stable Ligand Coordination at the Surface of Colloidal CsPbBr3 Nanocrystals by Quarta, Danila, Imran, Muhammad, Capodilupo, Agostina-Lina, Petralanda, Urko, van Beek, Bas, De Angelis, Filippo, Manna, Liberato, Infante, Ivan, De Trizio, Luca, Giansante, Carlo

“…Ruling over the surface chemistry of metal halide perovskite nanocrystals (NCs) is crucial to access reliable luminophores. Here, we provide an atomic-level…”
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A methodology for the photocatalyzed radical trifluoromethylation of indoles: A combined experimental and computational study by Miller, Shelli A., van Beek, Bas, Hamlin, Trevor A., Bickelhaupt, F. Matthias, Leadbeater, Nicholas E.

“…[Display omitted] •A methodology for the direct introduction of the trifluoromethyl group on to indole scaffolds is presented.•Sodium trifluoromethylsulfinate…”
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Typical rise and fall of troponin in(peri-procedural) myocardial infarction:A systematic review by van Beek, Dianne, van Zaane, Bas, Looije, Marjolein, Peelen, Linda, van Klei, Wilton

“…AIM: To identify the typical shape of the rise and fall curve of troponin(Tn) following the different types of myocardial infarction(MI). METHODS: We conducted…”
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Classical Force-Field Parameters for CsPbBr3 Perovskite Nanocrystals by Pascazio, Roberta, Zaccaria, Francesco, van Beek, Bas, Infante, Ivan

“…Understanding the chemico-physical properties of colloidal semiconductor nanocrystals (NCs) requires exploration of the dynamic processes occurring at the NC…”
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Classical Force-Field Parameters for CsPbBr 3 Perovskite Nanocrystals by Pascazio, Roberta, Zaccaria, Francesco, van Beek, Bas, Infante, Ivan

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Classical Force Field Parameters for InP and InAs Quantum Dots with Various Surface Passivations by Dümbgen, Kim Corinna, Pascazio, Roberta, van Beek, Bas, Hens, Zeger, Infante, Ivan

“…Classical molecular dynamics (MD) simulations on realistic colloidal quantum dot (QD) systems are often hampered by missing force field (FF) parameters for an…”
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Systematic Computational Design and Optimization of Light Absorbing Dyes by Belić, Jelena, van Beek, Bas, Menzel, Jan Paul, Buda, Francesco, Visscher, Lucas

“…We present a workflow to aid the discovery of new dyes for the role of a photosensitive unit in the dye-sensitized photo-electrochemical cells (DS-PECs). New…”
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The Reactivity of CsPbBr 3 Nanocrystals toward Acid/Base Ligands by Zaccaria, Francesco, Zhang, Baowei, Goldoni, Luca, Imran, Muhammad, Zito, Juliette, van Beek, Bas, Lauciello, Simone, De Trizio, Luca, Manna, Liberato, Infante, Ivan

“…The interaction of lead bromide perovskite nanocrystals with charged ligands, such as salts, zwitterions, or acid-base pairs, has been extensively documented…”
Get full text

Stable Ligand Coordination at the Surface of Colloidal CsPbBr 3 Nanocrystals by Quarta, Danila, Imran, Muhammad, Capodilupo, Agostina-Lina, Petralanda, Urko, van Beek, Bas, De Angelis, Filippo, Manna, Liberato, Infante, Ivan, De Trizio, Luca, Giansante, Carlo

“…Ruling over the surface chemistry of metal halide perovskite nanocrystals (NCs) is crucial to access reliable luminophores. Here, we provide an atomic-level…”
Get full text

Trifluoromethyl Vinyl Sulfide: A Building Block for the Synthesis of CF3S‑Containing Isoxazolidines by Riesco-Domínguez, Alejandra, van de Wiel, Jeroen, Hamlin, Trevor A, van Beek, Bas, Lindell, Stephen D, Blanco-Ania, Daniel, Bickelhaupt, F. Matthias, Rutjes, Floris P. J. T

“…Trifluoromethyl vinyl sulfide, a potential building block for pharmaceutically and agrochemically relevant products, is prepared and used for the first time in…”
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Trifluoromethyl Vinyl Sulfide: A Building Block for the Synthesis of CF 3 S-Containing Isoxazolidines by Riesco-Domínguez, Alejandra, van de Wiel, Jeroen, Hamlin, Trevor A, van Beek, Bas, Lindell, Stephen D, Blanco-Ania, Daniel, Bickelhaupt, F Matthias, Rutjes, Floris P J T

“…Trifluoromethyl vinyl sulfide, a potential building block for pharmaceutically and agrochemically relevant products, is prepared and used for the first time in…”
Get full text