Christoph van Wüllen

发表

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.

A. Mitin, Christoph van Wüllen, 2006, The Journal of chemical physics.

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

Wilfried Wurth, Gereon Niedner-Schatteburg, Christoph van Wüllen, 2015, Journal of Chemical Physics.

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

Thomas Müller, Marek Sierka, Arnim Hellweg, 2020, The Journal of chemical physics.

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

Wim Klopper, Christoph van Wüllen, Florian Weigend, 2008, Physical chemistry chemical physics : PCCP.

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

Christoph van Wüllen, 2011, Journal of computational chemistry.

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

C. Hättig, Christoph van Wüllen, Benjamin Helmich-Paris, 2016, Journal of chemical theory and computation.

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

Christoph van Wüllen, Christine Michauk, 2005, The Journal of chemical physics.

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

Christoph van Wüllen, C. Riehn, M. Gerhards, 2017, Physical chemistry chemical physics : PCCP.

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

Christoph van Wüllen, Norbert Langermann, 2007, The Journal of chemical physics.

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

R. Franke, Christoph van Wüllen, 1998 .

A heterofulvene-like germylene with a betain reactivity.

M. Brym, M. Driess, Shenglai Yao, 2006, Angewandte Chemie.

The blue Xe4+ cation: experimental detection and theoretical characterization.

Christoph van Wüllen, S. Seidel, K. Seppelt, 2007, Angewandte Chemie.

Dichotomic reactivity of a stable silylene toward terminal alkynes: facile C-H bond insertion versus autocatalytic formation of silacycloprop-3-ene.

M. Driess, Shenglai Yao, Christoph van Wüllen, 2008, Angewandte Chemie.

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

Christoph van Wüllen, L. Goossen, Andreas Fromm, 2014, Journal of the American Chemical Society.

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

M. Driess, Shenglai Yao, Christoph van Wüllen, 2008, Chemical communications.

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

Christoph van Wüllen, H. Kelm, M. Gerhards, 2017, Chemistry.

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

Christoph van Wüllen, G. Niedner‐Schatteburg, J. Lang, 2018, Physical chemistry chemical physics : PCCP.

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

S. Schmitt, Christoph van Wüllen, Eva M. V. Keßler, 2013, The Journal of chemical physics.

Structure-reactivity relationships in the hydrogenation of carbon dioxide with ruthenium complexes bearing pyridinylazolato ligands.

W. Thiel, F. Menges, Christoph van Wüllen, 2013, Chemistry.

Ab initio calculation of magnetic properties by the “direct” IGLO method

M. Schindler, Christoph van Wüllen, U. Meier, 1992 .

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

M. Brym, M. Driess, Shenglai Yao, 2007, Angewandte Chemie.

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

Christoph van Wüllen, 2002, Journal of computational chemistry.

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

H. Schwarz, T. Klapötke, Christoph van Wüllen, 2005, Angewandte Chemie.

A new type of N-heterocyclic silylene with ambivalent reactivity.

M. Brym, M. Driess, Shenglai Yao, 2006, Journal of the American Chemical Society.

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

S. Schmitt, Christoph van Wüllen, P. Jost, 2011, The Journal of chemical physics.

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

Christoph van Wüllen, R. Berger, 2005, The Journal of chemical physics.

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

Christoph van Wüllen, Martin Kleinschmidt, Christoph van Wüllen, 2015, The Journal of chemical physics.

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

M. Brym, M. Driess, Shenglai Yao, 2006, Angewandte Chemie.

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

Christoph van Wüllen, 2004, The Journal of chemical physics.

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

A. Zaitsevskii, Christoph van Wüllen, A. Titov, 2010, Physical chemistry chemical physics : PCCP.

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

A. Zaitsevskii, Christoph van Wüllen, A. Titov, 2010, The Journal of chemical physics.

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

Christoph van Wüllen, P. Jost, 2013, Physical chemistry chemical physics : PCCP.

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

J. Gauss, Christoph van Wüllen, Fan Wang, 2008, The Journal of chemical physics.

Analyzing Anisotropic Exchange in a Pentanuclear Os2Ni3 Complex

Christoph van Wüllen, A. Heimermann, 2021, Chemistry.

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

J. Reek, Christoph van Wüllen, F. Patureau, 2018, European Journal of Inorganic Chemistry.

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

Christoph van Wüllen, J. Groß, 2023, Israel Journal of Chemistry.

Relativistic all‐electron density functional calculations

Christoph van Wüllen, 2022 .

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

J. Cheeseman, P. Schwerdtfeger, Christoph van Wüllen, 2012, The Journal of chemical physics.

A cyclopentadienide analogue containing divalent germanium and a heavy cyclobutadiene-like dianion with an unusual Ge4 core.

M. Driess, Shenglai Yao, Christoph van Wüllen, 2008, Journal of the American Chemical Society.

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.

Christoph van Wüllen, G. Niedner‐Schatteburg, J. Lang, 2018, Physical chemistry chemical physics : PCCP.

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.

Christoph van Wüllen, Christine Mehlich, 2019, Physical chemistry chemical physics : PCCP.

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

Christoph van Wüllen, Christine Mehlich, 2018, The Journal of Physical Chemistry C.

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

Christoph van Wüllen, 2009, The Journal of chemical physics.

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

Christoph van Wüllen, L. Goossen, Andreas Fromm, 2014, Journal of the American Chemical Society.