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Publications Influence

Wave functions with terms linear in the interelectronic coordinates to take care of the correlation cusp. I. General theory

- W. Kutzelnigg, W. Klopper
- Chemistry
- 1 February 1991

The matrix elements needed in a CI‐SD, CEPA, MP2, or MP3 calculation with linear r12‐dependent terms for closed‐shell states are derived, both exactly and in a consistent approximate way. The… Expand

469 4

Synthesis, structure, and characterization of dinuclear copper(I) halide complexes with P^N ligands featuring exciting photoluminescence properties.

- Daniel M Zink, Michael Bächle, +8 authors S. Bräse
- Chemistry, Medicine
- Inorganic chemistry
- 4 March 2013

A series of highly luminescent dinuclear copper(I) complexes has been synthesized in good yields using a modular ligand system of easily accessible diphenylphosphinopyridine-type P^N ligands.… Expand

227 4

Basis-set convergence of correlated calculations on water

- T. Helgaker, W. Klopper, H. Koch, J. Noga
- Chemistry
- 15 June 1997

The basis-set convergence of the electronic correlation energy in the water molecule is investigated at the second-order Mo/ller–Plesset level and at the coupled-cluster singles-and-doubles level… Expand

1,535 3

Basis set convergence of the interaction energy of hydrogen-bonded complexes

- Asger Halkier, W. Klopper, T. Helgaker, P. Jo, rgensen, P. Taylor
- Chemistry
- 8 November 1999

The Hartree-Fock and correlation contributions to the interaction energy of the hydrogen-bonded complexes (HF)2, (HCl)2, H2OHF, HCNHF, and (H2O)2 are computed in conventional calculations employing… Expand

284 2

Computational determination of equilibrium geometry and dissociation energy of the water dimer

- W. Klopper, J. G. C. M. D. D. Rijdt, F. B. Duijneveldt
- Chemistry
- 2000

The
equilibrium geometry and dissociation energy of the water dimer have been determined as accurately as
technically possible. Various quantum chemical methods and high-quality basis sets have… Expand

200 2

Accuracy of atomization energies and reaction enthalpies in standard and extrapolated electronic wave function/basis set calculations

- Keld L. Bak, P. Jørgensen, J. Olsen, T. Helgaker, W. Klopper
- Chemistry
- 17 May 2000

The accuracy of standard ab initio wave-function calculations of atomization energies and reaction enthalpies has been assessed by comparing with experimental data for 16 small closed-shell molecules… Expand

190 2

Ab initio study of the interactions between CO(2) and N-containing organic heterocycles.

- K. D. Vogiatzis, Andreas Mavrandonakis, W. Klopper, G. Froudakis
- Chemistry, Medicine
- Chemphyschem : a European journal of chemical…
- 2 February 2009

In the garden of dispersion: High-accuracy ab initio calculations are performed to determine the nature of the interactions and the most favorable geometries between CO(2) and heteroaromatic… Expand

142 2

Basis set limit coupled cluster study of h-bonded systems and assessment of more approximate methods.

- A. D. Boese, J. Martin, W. Klopper
- Chemistry, Medicine
- The journal of physical chemistry. A
- 11 October 2007

Hydrogen bonds are of utmost importance in both chemistry and biology. As the applicability of density functional theory and ab initio methods extends to ever larger systems and to liquids, an… Expand

73 2

Synthesis of a pentasilapropellane. Exploring the nature of a stretched silicon-silicon bond in a nonclassical molecule.

- Dominik Nied, R. Koeppe, W. Klopper, H. Schnöckel, F. Breher
- Chemistry, Medicine
- Journal of the American Chemical Society
- 13 July 2010

We report on the successful synthesis of Si(5)Mes(6) (Mes = 2,4,6-trimethylphenyl), which consists of an archetypal [1.1.1] cluster core featuring two ligand-free, "inverted tetrahedral" bridgehead… Expand

72 2

Orbital-invariant formulation of the MP2-R12 method

- W. Klopper
- Chemistry
- 22 November 1991

Abstract The MP2-R12 method can be modified to make the resulting energy invariant with respect to orbital rotations within the occupied space. The present extension of the method can be readily… Expand

129 2