User profiles for H. Stoll
Heather StollETH Zurich Verified email at erdw.ethz.ch Cited by 6138 |
Atmospheric CO2 over the Past 66 Million Years from Marine Archives
Throughout Earth's history, CO 2 is thought to have exerted a fundamental control on
environmental change. Here we review and revise CO 2 reconstructions from boron isotopes in …
environmental change. Here we review and revise CO 2 reconstructions from boron isotopes in …
The Miocene: The future of the past
The Miocene epoch (23.03–5.33 Ma) was a time interval of global warmth, relative to today.
Continental configurations and mountain topography transitioned toward modern conditions, …
Continental configurations and mountain topography transitioned toward modern conditions, …
Relativistic energy‐consistent pseudopotentials—Recent developments
H Stoll, B Metz, M Dolg - Journal of computational chemistry, 2002 - Wiley Online Library
… in any pseudopotential method is the definition of the valence Hamiltonian ℋ val . We use
… ∞ (c: velocity of light), because ℋ val is formally nonrelativistic. As convergence turned out …
… ∞ (c: velocity of light), because ℋ val is formally nonrelativistic. As convergence turned out …
Energy-adjustedab initio pseudopotentials for the second and third row transition elements
…, U Haeussermann, M Dolg, H Stoll, H Preuss - Theoretica chimica …, 1990 - Springer
Nonrelativistic and quasirelativisticab initio pseudopotentials substituting the M (Z−28)+ -core
orbitals of the second row transition elements and the M (Z−60)+ -core orbitals of the third …
orbitals of the second row transition elements and the M (Z−60)+ -core orbitals of the third …
Energy‐adjusted ab initio pseudopotentials for the first row transition elements
M Dolg, U Wedig, H Stoll, H Preuss - The Journal of chemical physics, 1987 - pubs.aip.org
Nonrelativistic and quasirelativistic ab initio pseudopotentials representing the Ne-like X (Z-IO)+
cores (X= Sc-Zn) of the first row transition metals and optimized (8s7p6d if)![6s5p3d If]-…
cores (X= Sc-Zn) of the first row transition metals and optimized (8s7p6d if)![6s5p3d If]-…
Results obtained with the correlation energy density functionals of Becke and Lee, Yang and Parr
B Miehlich, A Savin, H Stoll, H Preuss - Chemical Physics Letters, 1989 - Elsevier
Two recently published density functionals (AD Becke, J. Chem. Phys. 88 (1988) 1053 and
C. Lee, W. Yang and RG Parr, Phys. Rev. B 37 (1988) 785) are used to calculate the …
C. Lee, W. Yang and RG Parr, Phys. Rev. B 37 (1988) 785) are used to calculate the …
Energy‐adjusted pseudopotentials for the actinides. Parameter sets and test calculations for thorium and thorium monoxide
W Küchle, M Dolg, H Stoll, H Preuss - The Journal of chemical physics, 1994 - pubs.aip.org
We present nonrelativistic and quasirelativistic energy‐adjusted pseudopotentials, the latter
augmented by spin–orbit operators, as well as optimized (12s11p10d8f)/ [8s7p6d4f]‐…
augmented by spin–orbit operators, as well as optimized (12s11p10d8f)/ [8s7p6d4f]‐…
Ab initio energy-adjusted pseudopotentials for elements of groups 13–17
A Bergner, M Dolg, W Küchle, H Stoll, H Preuß - Molecular Physics, 1993 - Taylor & Francis
Quasi-relativistic energy-adjusted ab initio pseudopotentials for the elements of groups 13–17
up to atomic number 53 (I) are presented together with corresponding energy-optimized …
up to atomic number 53 (I) are presented together with corresponding energy-optimized …
Energy-adjusted pseudopotentials for the rare earth elements
M Dolg, H Stoll, A Savin, H Preuss - Theoretica chimica acta, 1989 - Springer
Nonrelativistic and quasirelativistic energy-adjusted pseudopotentials and optimized (7s6p5d)/[5s4p3d]-GTO
valence basis sets for use in molecular calculations for fixed f-…
valence basis sets for use in molecular calculations for fixed f-…
Energy‐adjusted ab initio pseudopotentials for the rare earth elements
M Dolg, H Stoll, H Preuss - The Journal of chemical physics, 1989 - pubs.aip.org
Nonrelativistic and quasirelativistic energy‐adjusted ab initio pseudopotentials substituting
the 1s–3d core orbitals with corresponding spin–orbit operators for the rare earth elements …
the 1s–3d core orbitals with corresponding spin–orbit operators for the rare earth elements …