Peter Schwerdtfeger
Peter Schwerdtfeger
Distinguished Professor, Theoretical Chemistry, NZIAS, Massey University, Auckland, New Zealand
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Relativistic effects in gold chemistry. I. Diatomic gold compounds
P Schwerdtfeger, M Dolg, WHE Schwarz, GA Bowmaker, PDW Boyd
The Journal of chemical physics 91 (3), 1762-1774, 1989
The accuracy of the pseudopotential approximation. II. A comparison of various core sizes for indium pseudopotentials in calculations for spectroscopic constants of InH, InF …
T Leininger, A Nicklass, H Stoll, M Dolg, P Schwerdtfeger
The Journal of chemical physics 105 (3), 1052-1059, 1996
All-electron and relativistic pseudopotential studies for the group 1 element polarizabilities from K to element 119
IS Lim, P Schwerdtfeger, B Metz, H Stoll
The Journal of chemical physics 122 (10), 104103, 2005
Gold goes nano—from small clusters to low‐dimensional assemblies
P Schwerdtfeger
Angewandte Chemie International Edition 42 (17), 1892-1895, 2003
Accuracy of energy-adjusted quasi-relativistic abinitio pseudopotentials-all-electron and pseudopotential benchmark calculations for hg, hgh and their cations
U Haussermann, M Dolg, H Stoll, H Preuss, P Schwerdtfeger, RM Pitzer
Molecular Physics 78 (5), 1211-1224, 1993
A systematic search for minimum structures of small gold clusters and their electronic properties
B Assadollahzadeh, P Schwerdtfeger
The Journal of chemical physics 131 (6), 064306, 2009
A Comparative Computational Study of Cationic Coinage Metal−Ethylene Complexes (C2H4)M+ (M = Cu, Ag, and Au)
RH Hertwig, W Koch, D Schröder, H Schwarz, J Hrušák, P Schwerdtfeger
The Journal of Physical Chemistry 100 (30), 12253-12260, 1996
Metallophilic Interactions in Closed‐Shell Copper (I) Compounds—A Theoretical Study
HL Hermann, G Boche, P Schwerdtfeger
Chemistry–A European Journal 7 (24), 5333-5342, 2001
Low valencies and periodic trends in heavy element chemistry. A theoretical study of relativistic effects and electron correlation effects in group 13 and period 6 hydrides and …
P Schwerdtfeger, GA Heath, M Dolg, MA Bennett
Journal of the American Chemical Society 114 (19), 7518-7527, 1992
Relativistic Electronic Structure Theory: Part 2. Applications
P Schwerdtfeger
Elsevier, 2004
The pseudopotential approximation in electronic structure theory
P Schwerdtfeger
ChemPhysChem 12 (17), 3143-3155, 2011
Accuracy of energy-adjusted quasirelativistic ab initio pseudopotentials: all-electron and pseudopotential benchmark calculations for Hg, HgH and their cations
U Häussermann, M Dolg, H Stoll, H Preuss, P Schwerdtfeger, RM Pitzer
Molecular Physics 78 (5), 1211-1224, 1993
Relativistic small-core energy-consistent pseudopotentials for the alkaline-earth elements from Ca to Ra
IS Lim, H Stoll, P Schwerdtfeger
The Journal of chemical physics 124 (3), 034107, 2006
On the reliability of semi-empirical pseudopotentials: simulation of Hartree-Fock and Dirac-Fock results
P Fuentealba, H Stoll, L Von Szentpaly, P Schwerdtfeger, H Preuss
Journal of Physics B: Atomic and Molecular Physics 16 (11), L323, 1983
Relativistic atomic orbital contractions and expansions: magnitudes and explanations
EJ Baerends, WHE Schwarz, P Schwerdtfeger, JG Snijders
Journal of Physics B: Atomic, Molecular and Optical Physics 23 (19), 3225, 1990
Relativistic effects in gold chemistry. 3. Gold (I) complexes
P Schwerdtfeger, PDW Boyd, AK Burrell, WT Robinson, MJ Taylor
Inorganic Chemistry 29 (18), 3593-3607, 1990
Fully relativistic ab initio calculations of the energies of chiral molecules including parity-violating weak interactions
JK Laerdahl, P Schwerdtfeger
Physical Review A 60 (6), 4439, 1999
Nanoporous Graphene Membranes for Efficient 3He/4He Separation
AW Hauser, P Schwerdtfeger
The journal of physical chemistry letters 3 (2), 209-213, 2012
The chemistry of the superheavy elements. I. Pseudopotentials for 111 and 112 and relativistic coupled cluster calculations for (112)H+, (112)F2, and (112)F4
M Seth, P Schwerdtfeger, M Dolg
The Journal of chemical physics 106 (9), 3623-3632, 1997
v. Szentpaly, L.; Preuss, H
H Stoll, P Fuentealba, P Schwerdtfeger, J Flad
J. Chem. Phys 81, 2732, 1984
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