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- Detlev Figgen, Kirk A Peterson, Michael Dolg, Hermann Stoll
- The Journal of chemical physics
- 2009

New relativistic energy-consistent pseudopotentials have been generated for the 5d transition metals Hf-Pt. The adjustment was done in numerical two-component multiconfiguration Hartree-Fock calculations, using atomic valence-energy spectra from four-component multiconfiguration Dirac-Hartree-Fock calculations as reference data. The resulting two-component… (More)

- Michael Dolg, Xiaoyan Cao
- Chemical reviews
- 2012

A series of correlation consistent basis sets have been developed for the post-d group 16–18 elements in conjunction with small-core relativistic pseudopotentials of the energy-consistent variety. The latter were adjusted to multiconfiguration Dirac–Hartree–Fock data based on the Dirac–Coulomb–Breit Hamiltonian. The outer-core (n21)spd shells are explicitly… (More)

- M Burkatzki, C Filippi, M Dolg
- The Journal of chemical physics
- 2007

The authors present scalar-relativistic energy-consistent Hartree-Fock pseudopotentials for the main-group elements. The pseudopotentials do not exhibit a singularity at the nucleus and are therefore suitable for quantum Monte Carlo (QMC) calculations. They demonstrate their transferability through extensive benchmark calculations of atomic excitation… (More)

- Kirk A Peterson, Detlev Figgen, Michael Dolg, Hermann Stoll
- The Journal of chemical physics
- 2007

Scalar-relativistic pseudopotentials and corresponding spin-orbit potentials of the energy-consistent variety have been adjusted for the simulation of the [Ar]3d(10) cores of the 4d transition metal elements Y-Pd. These potentials have been determined in a one-step procedure using numerical two-component calculations so as to reproduce atomic valence… (More)

- Nils Herrmann, Norah Heinz, Michael Dolg, Xiaoyan Cao
- Journal of Computational Chemistry
- 2016

Reactions involved in the autoxidation of ascorbate have been investigated with quantum chemical first-principles and ab initio methods. Reaction energies and Gibbs energies of the reactions were calculated at the density functional theory level applying the gradient-corrected BP86 and the hybrid B3LYP functionals together with def2-TZVP basis sets. Results… (More)

- M Burkatzki, Claudia Filippi, M Dolg
- The Journal of chemical physics
- 2008

We extend our recently published set of energy-consistent scalar-relativistic Hartree-Fock pseudopotentials by the 3d-transition metal elements, scandium through zinc. The pseudopotentials do not exhibit a singularity at the nucleus and are therefore suitable for quantum Monte Carlo (QMC) calculations. The pseudopotentials and the accompanying basis sets… (More)

- Michael Dolg
- 2000

c © 2000 by John von Neumann Institute for Computing Permission to make digital or hard copies of portions of this work for personal or classroom use is granted provided that the copies are not made or distributed for profit or commercial advantage and that copies bear this notice and the full citation on the first page. To copy otherwise requires prior… (More)

- Joachim Friedrich, Michael Hanrath, Michael Dolg
- The Journal of chemical physics
- 2007

A general fully automated implementation of the incremental scheme for molecules and embedded clusters in the framework of the coupled cluster singles and doubles theory is presented. The code can be applied to arbitrary order of the incremental expansion and is parallelized in a master/slave structure. The authors found that the error in the total… (More)

- Jonas Wiebke, Anna Weigand, +4 authors Michael Dolg
- Inorganic chemistry
- 2010

The bis(salicylhydroxamato) and bis(benzohydroxamato) complexes of UO(2)(2+) in aqueous solution have been investigated in a combined experimental and computational effort using extended X-ray absorption fine structure and UV-vis spectroscopy and density functional theory (DFT) techniques, respectively. The experimentally unknown bis(benzoate) complex of… (More)