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List of works by Christoph van Wüllen

A heterofulvene-like germylene with a betain reactivity

scientific article published in June 2006

A new type of N-heterocyclic silylene with ambivalent reactivity

scientific article published in August 2006

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

scientific article published in November 2007

Accurate and efficient treatment of two-electron contributions in quasirelativistic high-order Douglas-Kroll density-functional calculations

scientific article published in November 2005

Breakdown of the pseudopotential approximation for magnetizabilities and electric multipole moments. II. The importance of gauge invariance for large-core semi-local pseudopotentials

scientific article published in July 2012

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

scientific article published in 2018

Broken symmetry approach to density functional calculation of magnetic anisotropy or zero field splittings for multinuclear complexes with antiferromagnetic coupling

scientific article published on 01 October 2009

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

scientific article published in November 2013

Closed-shell coupled-cluster theory with spin-orbit coupling

scientific article published on 01 August 2008

Communications: Adsorption of element 112 on the gold surface: many-body wave function versus density functional theory.

scientific article published in February 2010

Density functional calculations of molecular parity-violating effects within the zeroth-order regular approximation

scientific article published in April 2005

Editorial of the PCCP themed issue on "Physical Chemistry for Life Sciences"

scientific article published on 01 May 2017

Electronic ground states of the V2O4+/0/- species from multireference correlation and density functional studies

scientific article published in March 2004

From a stable silylene to a mixed-valent disiloxane and an isolable silaformamide-borane complex with considerable silicon-oxygen double-bond character

scientific article published in January 2007

Gradients for two-component quasirelativistic methods. Application to dihalogenides of element 116.

scientific article

Intersystem-crossing and phosphorescence rates in fac-Ir(III)(ppy)3: a theoretical study involving multi-reference configuration interaction wavefunctions

scientific article published in March 2015

Low-valent silicon cations with two-coordinate silicon and aromatic character

scientific article published in October 2006

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

scientific article published in May 2009

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

scientific article published on 01 June 2018

Mechanism of Cu/Pd-catalyzed decarboxylative cross-couplings: a DFT investigation

scientific article published on 08 July 2014

Numerical instabilities in the computation of pseudopotential matrix elements

scientific article published in January 2006

On the use of effective core potentials in the calculation of magnetic properties, such as magnetizabilites and magnetic shieldings ⬇️

scientific article published on March 21, 2012

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

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

scientific article published on 01 October 2000

Relation between different variants of the generalized Douglas-Kroll transformation through sixth order

scientific article published in April 2004

Self-consistent treatment of spin-orbit interactions with efficient Hartree-Fock and density functional methods

scientific article published on 14 February 2008

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

scientific article published on 29 November 2010

Spectroscopic constants of gold and eka-gold (element 111) diatomic compounds: The importance of spin–orbit coupling

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

scientific article

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

scientific article published on June 2002

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

scientific article published on 03 March 2016

Stability of gaseous thallium monofluoride as TlF0, TlF+, and TlF2+.

scientific article published in July 2005

Striking reactivity of ylide-like germylene toward terminal alkynes: [4+2] cycloaddition versus C-H bond activation.

scientific article

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

scientific article published on 15 April 2013

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

scientific article published on 01 May 2020

The blue Xe4+ cation: experimental detection and theoretical characterization

scientific article published in January 2007

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

scientific article published on September 2015

Two-component relativistic density functional theory modeling of the adsorption of element 114(eka-lead) on gold

scientific article published on 10 March 2010

Two-component relativistic density-functional calculations of the dimers of the halogens from bromine through element 117 using effective core potential and all-electron methods

scientific article published on 01 February 2006

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

scientific article

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

scientific article published in May 2011

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

scientific article published on 01 December 1999

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