C. Wüllen

发表

Calculation of nuclear magnetic resonance shieldings and magnetic susceptibilities using multiconfiguration Hartree–Fock wave functions and local gauge origins

W. Kutzelnigg, C. Wüllen, 1996 .

NMR Chemical Shift Computation: Ab Initio

W. Kutzelnigg, U. Fleischer, C. Wüllen, 2002 .

The MC-IGLO method

W. Kutzelnigg, C. Wüllen, 1993 .

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

C. Wüllen, 2012 .

Relativistic MCSCF by means of quasidegenerate direct perturbation theory. II. Preliminary applications

Wenjian Liu, W. Kutzelnigg, C. Wüllen, 2000 .

Density functional calculation of nuclear magnetic resonance chemical shifts

C. Wüllen, 1995 .

A relativistic Kohn–Sham density functional procedure by means of direct perturbation theory

C. Wüllen, 1995 .

Relativistic Self-Consistent Fields

C. Wüllen, 2015 .

Electron correlation, molecular properties and relativity – A tribute to Werner Kutzelnigg

W. Klopper, D. Mukherjee, C. Wüllen, 2009 .

Sixth-order Douglas–Kroll: two-component reference data for one-electron ions from 1s12 through 4f72

C. Wüllen, 2005 .

Relativistic Density Functional Calculations on Small Molecules

C. Wüllen, 2004 .

Comment on ‘Theoretical calculations of the nuclear magnetic shielding tensors for the ethylenic carbon atoms in cyclopropenes’

W. Kutzelnigg, U. Fleischer, C. Wüllen, 1994 .

Magnetic properties of the BH molecule

C. Wüllen, 1993 .

Attosecond dynamics of nuclear wavepackets induced by neutron Compton scattering

Pascal Krause, J. Manz, D. Ambrosek, 2004 .

Relativistic Density Functional Theory

C. Wüllen, 2010 .

Relativistic Self-Consistent Fields

C. Wüllen, 2015 .

Computational studies on the copper(II) catalyzed Michael reaction

C. Wüllen, Julia Borowka, 2006 .

The Iron(III) Catalyzed Michael Reaction — Reactivity Differences Between Several Different Acceptors

C. Wüllen, S. Pelzer, 2005 .

Negative energy states in relativistic quantum chemistry

C. Wüllen, 2012 .

Catalysis of the Michael reaction by iron(III): calculations, mechanistic insights and experimental consequences

J. Christoffers, C. Wüllen, Thomas Kauf, 2003 .

A relativistic Kohn–Sham density functional procedure by means of direct perturbation theory. II. Application to the molecular structure and bond dissociation energies of transition metal carbonyls and related complexes

Christoph van Wüllen, C. Wüllen, 1996 .

Ligand Bridged Heterodinuclear Transition Metal Complexes – Syntheses, Structures and Electrochemical Investigations

C. Wüllen, P. Gaede, 2006 .

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

C. Wüllen, 2013 .

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

Christoph Van Wüllen, C. Wüllen, 2011, J. Comput. Chem..

Photoinduced Processes in Cobalt-Complexes: Condensed Phase and Gas Phase

C. Riehn, C. Wüllen, R. Diller, 2013 .

Molecular density functional calculations in the regular relativistic approximation: Method, application to coinage metal diatomics, hydrides, fluorides and chlorides, and comparison with first-order relativistic calculations

Christoph van Wüllen, C. Wüllen, 1998 .

Theoretical modelling of the adsorption of thallium and element 113 atoms on gold using two-component density functional methods with effective core potentials

C. Wüllen, Brigitte S. Fox-Beyer, 2012 .

Spectroscopic constants of MH and M2 (M=Tl, E113, Bi, E115): Direct comparisons of four- and two-component approaches in the framework of relativistic density functional theory

Wenjian Liu, Fan Wang, C. Wüllen, 2002 .

Relativistic all-electron density functional calculations

Christoph van Wüllen, C. Wüllen, 1999, J. Comput. Chem..

The IGLO method. Recent developments

W. Kutzelnigg, R. Franke, T. Mourik, 1993 .

The Structure of XeF6 and of Compounds Isoelectronic with It. A Challenge to Computational Chemistry and to the Qualitative Theory of the Chemical Bond

Martin Kaupp, Werner Kutzelnigg, W. Kutzelnigg, 1996 .

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

C. Wüllen, 2009 .

Semiempirical valence-electron calculations of excited state geometries and vibrational frequencies

M. Klessinger, C. Wüllen, T. Pötter, 1991 .

An ab initio study of the chemical bond and the 129Xe NMR chemical shifts in M+ −Xe compounds, M = Li, Na, K, Cu, Ag

V. Staemmler, C. Wüllen, A. Freitag, 1995 .

Spectroscopic constants of Pb and Eka-lead compounds

Wenjian Liu, Yoon Sup Lee, Y. Choi, 2001 .

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

C. Wüllen, 2004 .

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

Christoph Van Wüllen, Mikhail Pykavy, C. Wüllen, 2007, J. Comput. Chem..

Zeroth-order regular approximation approach to molecular parity violation

R. Berger, C. Wüllen, Norbert Langermann, 2005 .

An implementation of a Kohn—Sham density functional program using a Gaussian-type basis set. Application to the equilibrium geometry of C60 and C70

Christoph van Wüllen, C. Wüllen, 1994 .

Multireference Correlation Calculations for the Ground States of VO+/0/- Using Correlation Consistent Basis Sets

C. Wüllen, M. Pykavy, 2003 .

η5‐Pentamethylcyclopentadienyliridium(III) and ‐rhodium(III) Labeling of Amino Acids with Aromatic Side Chains – The Importance of Relativistic Effects for the Stability of Cp*Irııı Sandwich Complexes

D. Herebian, W. Sheldrick, C. Wüllen, 1998 .

A comparison of density functional methods for the calculation of phosphorus-31 NMR chemical shifts

Christoph van Wüllen, C. Wüllen, 2000 .

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

C. Wüllen, 2010 .

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

Christoph Van Wüllen, C. Wüllen, 2002, J. Comput. Chem..

Computational evidence for a new C84 isomer

M. Bühl, C. Wüllen, 1995 .

On the eigenfunctions of the Douglas–Kroll operator

C. Wüllen, 2009 .

How do Eigenfunctions of Douglas-Kroll Operators Behave in the Vicinity of Point-like Nuclei?

C. Wüllen, 2010 .

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

Christoph van Wüllen, C. Wüllen, 1996 .

Chemical Shifts with Hartree–Fock and Density Functional Methods

C. Wüllen, 2004 .

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

Wenjian Liu, C. Wüllen, 1999 .

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

M. Driess, Shenglai Yao, Y. Xiong, 2009 .

Shielding Calculations: IGLO Method

W. Kutzelnigg, U. Fleischer, C. Wüllen, 2007 .

IGLO Calculations of NMR Chemical Shifts in Some Silicon and Phosphorus Containing Polycycles

W. Kutzelnigg, U. Fleischer, C. Wüllen, 1994 .

A hybrid method for the evaluation of the matrix elements of the Coulomb potential

C. Wüllen, 1995 .

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

C. Wüllen, 2009 .

Relativistic pseudopotential model for superheavy elements: applications to chemistry of eka-Hg and eka-Pb

A. Zaitsevskii, A. Titov, C. Wüllen, 2009 .

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

C. Wüllen, 2009 .

Numerical instabilities in the computation of pseudopotential matrix elements

Christoph van Wüllen, C. Wüllen, 2006, J. Comput. Chem..