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Mechanism of Cu/Pd-Catalyzed Decarboxylative Cross-Couplings: A DFT Investigation

Journal of the American Chemical Society, 2014-07, Vol.136 (28), p.10007-10023

2014

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The spin and orbital contributions to the total magnetic moments of free Fe, Co, and Ni clusters

The Journal of chemical physics, 2015-09, Vol.143 (10), p.104302-104302

2015

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Broken symmetry approach to density functional calculation of zero field splittings including anisotropic exchange interactions

The Journal of chemical physics, 2013-11, Vol.139 (18), p.184110-184110

2013

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Dichotomic Reactivity of a Stable Silylene toward Terminal Alkynes: Facile C----H Bond Insertion versus Autocatalytic Formation of Silacycloprop-3-ene

Angewandte Chemie (International ed.), 2008-04, Vol.47 (17), p.3250-3253

2008

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Analyzing Anisotropic Exchange in a Pentanuclear Os2Ni3 Complex

Chemistry : a European journal, 2021-11, Vol.27 (61), p.15147-15157

2021

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Development and Application of a Complete Active Space Spin‐Orbit Configuration Interaction Program Designed for Single Molecule Magnets

Chemphyschem, 2022-01, Vol.23 (1), p.e202100648-n/a

2022

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Computational Study on a Transfer Hydrogenation Catalysed by a Ru(II) Bis‐Pyrazolyl Pyridine Complex

Israel journal of chemistry, 2023-08, Vol.63 (7-8), p.n/a

2023

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Unexpected Reduction of a Coordinated Diazapyridinophane Ligand Bound to Chromium(III) Ion Leading to Delocalization of the Unpaired Electron across Two Isolated Pyridine Units

Chemistry : a European journal, 2024-01, Vol.30 (5), p.e202301099-n/a

2024

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Broken Symmetry Approach to Magnetic Properties of Oligonuclear Transition-Metal Complexes: Application to Hyperfine Tensors of Mixed-Valence Manganese Compounds

Journal of physical chemistry. C, 2019-04, Vol.123 (13), p.7717-7730

2019

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Zero-field splittings from density functional calculations: Analysis and improvement of known methods

The Journal of chemical physics, 2011-05, Vol.134 (19), p.194113-194113-11

2011

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Hyperfine tensors for a model system for the oxygen evolving complex of photosystem II: calculation of the anisotropy shift that occurs beyond the strong exchange limit

Physical chemistry chemical physics : PCCP, 2019-10, Vol.21 (41), p.2292-2299

2019

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From a Stable Silylene to a Mixed-Valent Disiloxane and an Isolable Silaformamide-Borane Complex with Considerable Silicon-Oxygen Double-Bond Character

Angewandte Chemie International Edition, 2007-01, Vol.46 (22), p.4159-4162

2007

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Magnetic anisotropy from density functional calculations. Comparison of different approaches: Mn12O12 acetate as a test case

The Journal of chemical physics, 2009-05, Vol.130 (19), p.194109-194109

van Wüllen, Christoph

2009

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Reply to the 'Comment on "Magnetostructural correlations in isolated trinuclear iron(iii) oxo acetate complexes"' by M. Antkowiak, G. Kamieniarz and W. Florek, Phys. Chem. Chem. Phys., 2018, 20, DOI: 10.1039/C8CP04691C

Physical chemistry chemical physics : PCCP, 2019, Vol.21 (1), p.55-56

2019

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From an N-Heterocyclic Silacyclopropene to Donor-Supported Silacyclopropenylium Cations

Organometallics, 2009-03, Vol.28 (6), p.1610-1612

2009

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Magnetostructural correlation in isolated trinuclear iron(iii) oxo acetate complexes

Physical chemistry chemical physics : PCCP, 2018-06, Vol.20 (24), p.16673-16685

2018

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Broken Symmetry Approach to Density Functional Calculation of Magnetic Anisotropy or Zero Field Splittings for Multinuclear Complexes with Antiferromagnetic Coupling

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-10, Vol.113 (43), p.11535-11540

van Wüllen, Christoph

2009

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Structure-Reactivity Relationships in the Hydrogenation of Carbon Dioxide with Ruthenium Complexes Bearing Pyridinylazolato Ligands

Chemistry : a European journal, 2013-06, Vol.19 (24), p.7825-7834

2013

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Spin densities in two-component relativistic density functional calculations: Noncollinear versus collinear approach

Journal of computational chemistry, 2002-06, Vol.23 (8), p.779-785

Van Wüllen, Christoph

2002

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Correction to Spin-Free CC2 Implementation of Induced Transitions between Singlet Ground and Triplet Excited States

Journal of chemical theory and computation, 2017-07, Vol.13 (7), p.3426-3426

2017

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Mn12‐Acetate Complexes Studied as Single Molecules

Chemistry : a European journal, 2022-01, Vol.28 (2), p.e202102592-n/a

2022

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Why spin contamination is a major problem in the calculation of spin-spin coupling in triplet biradicals

Physical chemistry chemical physics : PCCP, 2013-10, Vol.15 (39), p.16426-16427

2013

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A Quasirelativistic Two-component Density Functional and Hartree-Fock Program

Zeitschrift für physikalische Chemie (Neue Folge), 2010-04, Vol.224 (3), p.413-426

Wüllen, Christoph van

2010

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Spectroscopic, Structural, and Kinetic Investigation of the Ultrafast Spin Crossover in an Unusual Cobalt(II) Semiquinonate Radical Complex

Chemistry : a European journal, 2017-02, Vol.23 (9), p.2119-2132

2017

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Mechanism of Cu/Pd-Catalyzed Decarboxylative Cross-Couplings: A DFT Investigation

The spin and orbital contributions to the total magnetic moments of free Fe, Co, and Ni clusters

Broken symmetry approach to density functional calculation of zero field splittings including anisotropic exchange interactions

Dichotomic Reactivity of a Stable Silylene toward Terminal Alkynes: Facile C----H Bond Insertion versus Autocatalytic Formation of Silacycloprop-3-ene

TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations

Analyzing Anisotropic Exchange in a Pentanuclear Os2Ni3 Complex

Development and Application of a Complete Active Space Spin‐Orbit Configuration Interaction Program Designed for Single Molecule Magnets

Computational Study on a Transfer Hydrogenation Catalysed by a Ru(II) Bis‐Pyrazolyl Pyridine Complex

Unexpected Reduction of a Coordinated Diazapyridinophane Ligand Bound to Chromium(III) Ion Leading to Delocalization of the Unpaired Electron across Two Isolated Pyridine Units

Broken Symmetry Approach to Magnetic Properties of Oligonuclear Transition-Metal Complexes: Application to Hyperfine Tensors of Mixed-Valence Manganese Compounds

Zero-field splittings from density functional calculations: Analysis and improvement of known methods

Hyperfine tensors for a model system for the oxygen evolving complex of photosystem II: calculation of the anisotropy shift that occurs beyond the strong exchange limit

From a Stable Silylene to a Mixed-Valent Disiloxane and an Isolable Silaformamide-Borane Complex with Considerable Silicon-Oxygen Double-Bond Character

Magnetic anisotropy from density functional calculations. Comparison of different approaches: Mn12O12 acetate as a test case

Reply to the 'Comment on "Magnetostructural correlations in isolated trinuclear iron(iii) oxo acetate complexes"' by M. Antkowiak, G. Kamieniarz and W. Florek, Phys. Chem. Chem. Phys., 2018, 20, DOI: 10.1039/C8CP04691C

From an N-Heterocyclic Silacyclopropene to Donor-Supported Silacyclopropenylium Cations

Magnetostructural correlation in isolated trinuclear iron(iii) oxo acetate complexes

Broken Symmetry Approach to Density Functional Calculation of Magnetic Anisotropy or Zero Field Splittings for Multinuclear Complexes with Antiferromagnetic Coupling

Structure-Reactivity Relationships in the Hydrogenation of Carbon Dioxide with Ruthenium Complexes Bearing Pyridinylazolato Ligands

Spin densities in two-component relativistic density functional calculations: Noncollinear versus collinear approach

Correction to Spin-Free CC2 Implementation of Induced Transitions between Singlet Ground and Triplet Excited States

Mn12‐Acetate Complexes Studied as Single Molecules

Why spin contamination is a major problem in the calculation of spin-spin coupling in triplet biradicals

A Quasirelativistic Two-component Density Functional and Hartree-Fock Program

Spectroscopic, Structural, and Kinetic Investigation of the Ultrafast Spin Crossover in an Unusual Cobalt(II) Semiquinonate Radical Complex

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