Works by van Wüllen, Christoph

Results: 38

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

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 5, p. 1, doi. 10.1002/chem.202301099

By:

Krämer, Kristin;
Schmitz, Markus;
Kelm, Harald;
van Wüllen, Christoph;
Krüger, Hans‐Jörg

Publication type:

Article

Low-Valent Silicon Cations with Two-Coordinate Silicon and Aromatic Character.

Published in:

Angewandte Chemie, 2006, v. 118, n. 40, p. 6882, doi. 10.1002/ange.200602327

By:

Matthias Driess;
Shenglai Yao;
Markus Brym;
Christoph van Wüllen

Publication type:

Article

Molecular Physics. Theoretical Principles and Experimental Methods. Von Wolfgang Demtröder.

Published in:

Angewandte Chemie, 2006, v. 118, n. 35, p. 5863, doi. 10.1002/ange.200585402

By:

Christoph van Wüllen

Publication type:

Article

Ein Heterofulven-analoges Germylen mit Betain-Reaktivität.

Published in:

Angewandte Chemie, 2006, v. 118, n. 26, p. 4455, doi. 10.1002/ange.200600237

By:

Matthias Driess;
Shenglai Yao;
Markus Brym;
Christoph van Wüllen

Publication type:

Article

Stabilität von gasförmigem Thalliummonofluorid: TlF0, TlF+ und TlF2+ Diese Arbeit wurde von der Deutschen Forschungsgemeinschaft, der Europäischen Kommission (MCInet) und dem Fonds der Chemischen Industrie gefördert.

Published in:

Angewandte Chemie, 2005, v. 117, n. 27, p. 4326, doi. 10.1002/ange.200461334

By:

Detlef Schröder;
Christoph van Wüllen;
Helmut Schwarz;
Thomas M. Klapötke

Publication type:

Article

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

Published in:

Israel Journal of Chemistry, 2023, v. 63, n. 7/8, p. 1, doi. 10.1002/ijch.202300019

By:

Groß, Jessica;
van Wüllen, Christoph

Publication type:

Article

Magnetic anisotropy through cooperativity in multinuclear transition metal complexes: theoretical investigation of an anisotropic exchange mechanism.

Published in:

Molecular Physics, 2013, v. 111, n. 16/17, p. 2392, doi. 10.1080/00268976.2013.796069

By:

van Wüllen, Christoph

Publication type:

Article

Handbook of Molecular Physics and Quantum Chemistry. Band 13. Herausgegeben von Stephen Wilson, Peter F. Bernath und Roy McWeeny.

Published in:

Angewandte Chemie, 2003, v. 115, n. 46, p. 5843, doi. 10.1002/ange.200385046

By:

Christoph van Wüllen

Publication type:

Article

Web Site: Spielerei verdeckt Nützliches.

Published in:

Angewandte Chemie, 2003, v. 115, n. 19, p. 2156, doi. 10.1002/ange.200390479

By:

Christoph van Wüllen

Publication type:

Article

Ab initio calculation of magnetic properties by the 'direct' IGLO method.

Published in:

Journal of Computational Chemistry, 1992, v. 13, n. 5, p. 551, doi. 10.1002/jcc.540130503

By:

Meier, Ulrich;
Van Wüllen, Christoph;
Schindler, Michael

Publication type:

Article

Cover Feature: Development and Application of a Complete Active Space Spin‐Orbit Configuration Interaction Program Designed for Single Molecule Magnets (ChemPhysChem 1/2022).

Published in:

ChemPhysChem, 2022, v. 23, n. 1, p. 1, doi. 10.1002/cphc.202100870

By:

Bodenstein, Tilmann;
Heimermann, Andreas;
Fink, Karin;
van Wüllen, Christoph

Publication type:

Article

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

Published in:

ChemPhysChem, 2022, v. 23, n. 1, p. 1, doi. 10.1002/cphc.202100648

By:

Bodenstein, Tilmann;
Heimermann, Andreas;
Fink, Karin;
van Wüllen, Christoph

Publication type:

Article

How To Tame Planar and Main Group Metal-Substituted Onium Ions of Phosphorus and Arsenic.

Published in:

Phosphorus, Sulfur & Silicon & the Related Elements, 2002, v. 177, n. 6/7, p. 1613, doi. 10.1080/10426500212209

By:

Ackermann, Holger;
Aust, Joachim;
Driess, Matthias;
Merz, Klaus;
Monsé, Christian;
Van Wüllen, Christoph

Publication type:

Article

van't Hoff-Le Bel Stranger: Formation of a Phosphonium Cation with a Planar Tetracoordinate Phosphorus Atom.

Published in:

Angewandte Chemie International Edition, 1999, v. 38, n. 24, p. 3677, doi. 10.1002/(SICI)1521-3773(19991216)38:24<3677::AID-ANIE3677>3.0.CO;2-6

By:

Driess, Matthias;
Aust, Joachim;
Merz, Klaus;
van Wüllen, Christoph

Publication type:

Article

P‐N Bridged Dinuclear Rh‐METAMORPhos Complexes: NMR and Computational Studies.

Published in:

European Journal of Inorganic Chemistry, 2018, v. 2018, n. 33, p. 3761, doi. 10.1002/ejic.201800397

By:

Patureau, Frederic W.;
Groß, Jessica;
Ernsting, Jan Meine;
van Wüllen, Christoph;
Reek, Joost N. H.

Publication type:

Article

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

Published in:

Angewandte Chemie International Edition, 2008, v. 47, n. 17, p. 3250, doi. 10.1002/anie.200704939

By:

Yao, Shenglai;
van Wüllen, Christoph;
Sun, Xiao-Ying;
Driess, Matthias

Publication type:

Article

On the use of common effective core potentials in density functional calculations. I. Test calculations on transition-metal carbonyls.

Published in:

International Journal of Quantum Chemistry, 1996, v. 58, n. 2, p. 147, doi. 10.1002/(SICI)1097-461X(1996)58:2<147::AID-QUA3>3.0.CO;2-Y

By:

van Wüllen, Christoph

Publication type:

Article

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

Published in:

Chemistry - A European Journal, 2017, v. 23, n. 9, p. 2119, doi. 10.1002/chem.201604546

By:

Rupp, Fabian;
Chevalier, Katharina;
Graf, Michèle;
Schmitz, Markus;
Kelm, Harald;
Grün, Anneken;
Zimmer, Manuel;
Gerhards, Markus;
van Wüllen, Christoph;
Krüger, Hans‐Jörg;
Diller, Rolf

Publication type:

Article

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

Published in:

Chemistry - A European Journal, 2013, v. 19, n. 24, p. 7825, doi. 10.1002/chem.201204199

By:

Muller, Keven;
Sun, Yu;
Heimermann, Andreas;
Menges, Fabian;
Niedner‐Schatteburg, Gereon;
van Wüllen, Christoph;
Thiel, Werner R.

Publication type:

Article

The Blue Xe.

Published in:

Angewandte Chemie International Edition, 2007, v. 46, n. 35, p. 6717, doi. 10.1002/anie.200701688

By:

Seidel, Stefan;
Seppelt, Konrad;
van Wüllen, Christoph;
Sun, Xiao Ying

Publication type:

Article

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

Published in:

Angewandte Chemie International Edition, 2007, v. 46, n. 22, p. 4159, doi. 10.1002/anie.200700398

By:

Yao, Shenglai;
Brym, Markus;
van Wüllen, Christoph;
Driess, Matthias

Publication type:

Article

Low-Valent Silicon Cations with Two-Coordinate Silicon and Aromatic Character.

Published in:

Angewandte Chemie International Edition, 2006, v. 45, n. 40, p. 6730, doi. 10.1002/anie.200602327

By:

Matthias Driess;
Shenglai Yao;
Markus Brym;
Christoph van Wüllen

Publication type:

Article

Molecular Physics. Theoretical Principles and Experimental Methods. By Wolfgang Demtröder.

Published in:

Angewandte Chemie International Edition, 2006, v. 45, n. 35, p. 5733, doi. 10.1002/anie.200585402

By:

Christoph van Wüllen

Publication type:

Article

A Heterofulvene-Like Germylene with a Betain Reactivity.

Published in:

Angewandte Chemie International Edition, 2006, v. 45, n. 26, p. 4349, doi. 10.1002/anie.200600237

By:

Matthias Driess;
Shenglai Yao;
Markus Brym;
Christoph van Wüllen

Publication type:

Article

Stability of Gaseous Thallium Monofluoride as TlF0, TlF+, and TlF2+Financial support by the Deutsche Forschungsgemeinschaft, the European Commission (MCInet), and the Fonds der Chemischen Industrie is acknowledged.

Published in:

Angewandte Chemie International Edition, 2005, v. 44, n. 27, p. 4254, doi. 10.1002/anie.200461334

By:

Detlef Schröder;
Christoph van Wüllen;
Helmut Schwarz;
Thomas M. Klapötke

Publication type:

Article

Handbook of Molecular Physics and Quantum Chemistry. Vols. 13. Edited by Stephen Wilson, Peter F. Bernath, and Roy McWeeny.

Published in:

Angewandte Chemie International Edition, 2003, v. 42, n. 46, p. 5667

By:

Christoph van Wüllen

Publication type:

Article

Web Site: A Playground with Hidden Treasures.

Published in:

Angewandte Chemie International Edition, 2003, v. 42, n. 19, p. 2110, doi. 10.1002/anie.200390453

By:

Christoph van Wüllen

Publication type:

Article

Perstannylated Ammonium and Phosphonium Ions: Organometallic Onium Ions That Are also Base-Stabilized Stannylium Ions.

Published in:

Angewandte Chemie International Edition, 2000, v. 39, n. 20, p. 3684, doi. 10.1002/1521-3773(20001016)39:20<3684::AID-ANIE3684>3.0.CO;2-U

By:

Driess, Matthias;
Monsé, Christian;
Merz, Klaus;
van Wüllen, Christoph

Publication type:

Article

Cover Picture.

Published in:

Angewandte Chemie International Edition, 2000, v. 39, n. 20, p. 3515, doi. 10.1002/1521-3773(20001016)39:20<3515::AID-ANIE3515>3.0.CO;2-7

By:

Driess, Matthias;
Monsé, Christian;
Merz, Klaus;
van Wüllen, Christoph

Publication type:

Article

Shared-memory parallelization of the TURBOMOLE programs AOFORCE, ESCF, and EGRAD: How to quickly parallelize legacy code.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 6, p. 1195, doi. 10.1002/jcc.21692

By:

van Wüllen, Christoph

Publication type:

Article

A systematic quantum chemical investigation of the C&bond;H bond activation in methane by gas phase vanadium oxide cation VO+.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 14, p. 2252, doi. 10.1002/jcc.20584

By:

Pykavy, Mikhail;
Van Wüllen, Christoph

Publication type:

Article

Numerical instabilities in the computation of pseudopotential matrix elements.

Published in:

Journal of Computational Chemistry, 2006, v. 27, n. 2, p. 135, doi. 10.1002/jcc.20325

By:

Van Wüllen, Christoph

Publication type:

Article

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

Published in:

Journal of Computational Chemistry, 2002, v. 23, n. 8, p. 779, doi. 10.1002/jcc.10043

By:

Van Wüllen, Christoph

Publication type:

Article

Relativistic all-electron density functional calculations.

Published in:

Journal of Computational Chemistry, 1999, v. 20, n. 1, p. 51, doi. 10.1002/(SICI)1096-987X(19990115)20:1<51::AID-JCC7>3.0.CO;2-K

By:

Van Wüllen, Christoph

Publication type:

Article

First-order relativistic corrections to MP2 energy from standard gradient codes: Comparison with results from density functional theory.

Published in:

Journal of Computational Chemistry, 1998, v. 19, n. 14, p. 1596, doi. 10.1002/(SICI)1096-987X(19981115)19:14<1596::AID-JCC5>3.0.CO;2-E

By:

Franke, Robert;
Van Wüllen, Christoph

Publication type:

Article

Molecular structure and binding energies of monosubstituted hexacarbonyls of chromium, molybdenum, and tungsten: Relativistic density functional study.

Published in:

Journal of Computational Chemistry, 1997, v. 18, n. 16, p. 1985, doi. 10.1002/(SICI)1096-987X(199712)18:16<1985::AID-JCC3>3.0.CO;2-I

By:

Van Wüllen, Christoph

Publication type:

Article

Mn12‐Acetate Complexes Studied as Single Molecules.

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 2, p. 1, doi. 10.1002/chem.202102592

By:

Tombers, Matthias;
Meyer, Jennifer;
Meyer, Jonathan;
Lawicki, Arkadiusz;
Zamudio‐Bayer, Vicente;
Hirsch, Konstantin;
Lau, J. Tobias;
von Issendorff, Bernd;
Terasaki, Akira;
Schlathölter, Thomas A.;
Hoekstra, Ronnie A.;
Schmidt, Sebastian;
Powell, Annie K.;
Kessler, Eva;
Prosenc, Marc H.;
van Wüllen, Christoph;
Niedner‐Schatteburg, Gereon

Publication type:

Article

Analyzing Anisotropic Exchange in a Pentanuclear Os2Ni3 Complex.

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 61, p. 15147, doi. 10.1002/chem.202101972

By:

Heimermann, Andreas;
van Wüllen, Christoph

Publication type:

Article

Works by van Wüllen, Christoph

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

Low-Valent Silicon Cations with Two-Coordinate Silicon and Aromatic Character.

Molecular Physics. Theoretical Principles and Experimental Methods. Von Wolfgang Demtröder.

Ein Heterofulven-analoges Germylen mit Betain-Reaktivität.

Stabilität von gasförmigem Thalliummonofluorid: TlF0, TlF+ und TlF2+ Diese Arbeit wurde von der Deutschen Forschungsgemeinschaft, der Europäischen Kommission (MCInet) und dem Fonds der Chemischen Industrie gefördert.

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

Magnetic anisotropy through cooperativity in multinuclear transition metal complexes: theoretical investigation of an anisotropic exchange mechanism.

Handbook of Molecular Physics and Quantum Chemistry. Band 13. Herausgegeben von Stephen Wilson, Peter F. Bernath und Roy McWeeny.

Web Site: Spielerei verdeckt Nützliches.

Ab initio calculation of magnetic properties by the 'direct' IGLO method.

Cover Feature: Development and Application of a Complete Active Space Spin‐Orbit Configuration Interaction Program Designed for Single Molecule Magnets (ChemPhysChem 1/2022).

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

How To Tame Planar and Main Group Metal-Substituted Onium Ions of Phosphorus and Arsenic.

van't Hoff-Le Bel Stranger: Formation of a Phosphonium Cation with a Planar Tetracoordinate Phosphorus Atom.

P‐N Bridged Dinuclear Rh‐METAMORPhos Complexes: NMR and Computational Studies.

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

On the use of common effective core potentials in density functional calculations. I. Test calculations on transition-metal carbonyls.

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

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

The Blue Xe.

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

Low-Valent Silicon Cations with Two-Coordinate Silicon and Aromatic Character.

Molecular Physics. Theoretical Principles and Experimental Methods. By Wolfgang Demtröder.

A Heterofulvene-Like Germylene with a Betain Reactivity.

Stability of Gaseous Thallium Monofluoride as TlF0, TlF+, and TlF2+Financial support by the Deutsche Forschungsgemeinschaft, the European Commission (MCInet), and the Fonds der Chemischen Industrie is acknowledged.

Handbook of Molecular Physics and Quantum Chemistry. Vols. 13. Edited by Stephen Wilson, Peter F. Bernath, and Roy McWeeny.

Web Site: A Playground with Hidden Treasures.

Perstannylated Ammonium and Phosphonium Ions: Organometallic Onium Ions That Are also Base-Stabilized Stannylium Ions.

Cover Picture.

Shared-memory parallelization of the TURBOMOLE programs AOFORCE, ESCF, and EGRAD: How to quickly parallelize legacy code.

A systematic quantum chemical investigation of the C&bond;H bond activation in methane by gas phase vanadium oxide cation VO<sup>+</sup>.

Numerical instabilities in the computation of pseudopotential matrix elements.

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

Relativistic all-electron density functional calculations.

First-order relativistic corrections to MP2 energy from standard gradient codes: Comparison with results from density functional theory.

Molecular structure and binding energies of monosubstituted hexacarbonyls of chromium, molybdenum, and tungsten: Relativistic density functional study.

Mn<sub>12</sub>‐Acetate Complexes Studied as Single Molecules.

Analyzing Anisotropic Exchange in a Pentanuclear Os<sub>2</sub>Ni<sub>3</sub> Complex.