Search Results - "Swart, Marcel"

Atomic Radii Derived From the Expectation Value r4.

Authors: Linker, Gerrit‐Jan Swart, Marcel van Duijnen, Piet Th.

Source: International Journal of Quantum Chemistry. 4/5/2025, Vol. 125 Issue 7, p1-7. 7p.

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Copper‐Catalysed Synthesis of (E)‐Allylic Organophosphorus Derivatives: A Low Toxic, Mild, Economical, and Ligand‐Free Method.

Authors: Pagès, Lucas Kurpik, Gracjan Mollfulleda, Rosa et al.

Source: ChemSusChem; 1/14/2025, Vol. 18 Issue 2, p1-6, 6p

Exohedral Diels‐Alder Reactivity of Endohedral Metallofullerene C36.

Authors: Santha Bhaskaran, Athul Romero del Blanco, Dani Romero‐Rivera, Adrià et al.

Source: Chemistry - A European Journal; 10/17/2024, Vol. 30 Issue 58, p1-8, 8p

Torsion Effects Beyond the δ Bond and the Role of π Metal‐Ligand Interactions.

Authors: Inchausti, Almudena Mollfulleda, Rosa Swart, Marcel et al.

Source: Advanced Science; 7/3/2024, Vol. 11 Issue 25, p1-8, 8p

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C–S couplings catalyzed by Ni(II) complexes of the type [(NHC)Ni(Cp)(Br)].

Authors: Jaimes–Romano, Eduardo Valdés, Hugo Hernández–Ortega, Simon et al.

Source: Journal of Catalysis; Oct2023, Vol. 426, p247-256, 10p

Solvent induced charge separation in the excited states of symmetrical ethylene: a direct reaction field study.

Authors: Zijlstra, Robert W. J. Grozema, Ferdinand C. Swart, Marcel

Source: Journal of Physical Chemistry A; April 12 2001, Vol. 105 Issue 14, p3583-3590, 8p

Why the Flavin Adenine Dinucleotide (FAD) Cofactor Needs To Be Covalently Linked to Complex II of the Electron‐Transport Chain for the Conversion of FADH2 into FAD.

Authors: Dourado, Daniel F. A. R. Swart, Marcel Carvalho, Alexandra T. P.

Source: Chemistry - A European Journal. 4/6/2018, Vol. 24 Issue 20, p5246-5252. 7p.

Molecular and atomic polarizabilities: Thole's model revisited.

Authors: van Duijnen, Piet Th Swart, Marcel

Source: Journal of Physical Chemistry A; April 2 1998, Vol. 102 Issue 14, p2399-2407, 9p

Synthesis of FeIII and FeIV Cyanide Complexes Using Hypervalent Iodine Reagents as Cyano‐Transfer One‐Electron Oxidants.

Authors: Souilah, Charafa Jannuzzi, Sergio A. V. Demirbas, Derya et al.

Source: Angewandte Chemie International Edition; 5/23/2022, Vol. 61 Issue 22, p1-7, 7p

Benchmark Study on the Smallest Bimolecular Nucleophilic Substitution Reaction: H^-+CH4 → CH4+H^-.

Authors: Swart, Marcel Bickelhaupt, F. Matthias

Source: Molecules. Jul2013, Vol. 18 Issue 7, p7726-7738. 13p. 1 Diagram, 3 Charts.

Spin states of (bio)inorganic systems: Successes and pitfalls.

Authors: Swart, Marcel^1,2 marcel.swart@icrea.cat

Source: International Journal of Quantum Chemistry. Jan2013, Vol. 113 Issue 1, p2-7. 6p.

Chemical Shifts in Nucleic Acids Studied by Density Functional Theory Calculations and Comparison with Experiment.

Authors: Fonville, Judith M. Swart, Marcel Vokáčová, Zuzana et al.

Source: Chemistry - A European Journal. Sep2012, Vol. 18 Issue 39, p12372-12387. 16p.

Atomic radii in molecules for use in a polarizable force field.

Authors: Swart, Marcel Van Duijnen, Piet TH.

Source: International Journal of Quantum Chemistry. 2011, Vol. 111 Issue 7/8, p1763-1772. 10p. 3 Diagrams, 1 Chart, 5 Graphs.

Switching between OPTX and PBE exchange functionals.

Authors: Swart, Marcel Solà, Miquel Bickelhaupt, F. Matthias

Source: Journal of Computational Methods in Sciences & Engineering (Sage Publications Inc.); 2009, Vol. 9 Issue 1-2, p69-77, 9p, 1 Chart, 6 Graphs

Circular dichroism spectrum of [Co(en)3]³⁺ in water: A discrete solvent reaction field study.

Authors: Jensen, L. Swart, Marcel van Duijnen, Piet Th. et al.

Source: International Journal of Quantum Chemistry. 2006, Vol. 106 Issue 12, p2479-2488. 10p.

Optimization of strong and weak coordinates.

Authors: Swart, Marcel Matthias Bickelhaupt, F.

Source: International Journal of Quantum Chemistry. 2006, Vol. 106 Issue 12, p2536-2544. 9p.

A Pseudotetrahedral Terminal Oxoiron(IV) Complex: Mechanistic Promiscuity in C−H Bond Oxidation Reactions.

Authors: Warm, Katrin Paskin, Alice Kuhlmann, Uwe et al.

Source: Angewandte Chemie International Edition; Mar2021, Vol. 60 Issue 12, p6752-6756, 5p

A Unified Framework for Understanding Nucleophilicity and Protophilicity in the SN2/E2 Competition.

Authors: Vermeeren, Pascal Hansen, Thomas Jansen, Paul et al.

Source: Chemistry - A European Journal; Dec2020, Vol. 26 Issue 67, p15538-15548, 11p