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Profile
| Academic position | Full Professor |
|---|---|
| Research fields | Theoretical Chemistry: Electron Structure, Dynamics, Simulation,Inorganic Molecular Chemistry,Theoretical Physics |
| Keywords | atomic and molecular physics, electronic structure theory, relativistic quantum theory, solid state chemistry and physics, structural chemistry |
| Honours and awards | 2019: Dan Walls Medal 2014: Rutherford Medal 2011: Fukui Medal 2010: Humboldt Research Prize 1997: Elected Fellow of the Royal Society New Zealand 1994: SGS Prize for Excellence in Basic Research 1988: Prince & Princess of Wales Science Award 1987: Alexander von Humboldt Feodor Lynen Award |
Current contact address
| Country | New Zealand |
|---|---|
| City | Auckland |
| Institution | Massey University |
| Homepage | https://ctcp.massey.ac.nz/ |
Host during sponsorship
| Prof. Dr. Graham Arthur Bowmaker | Chemical Sciences, University of Auckland, Auckland 1 |
|---|---|
| Prof. Dr. Gernot Frenking | Fachbereich 15: Chemie, Philipps-Universität Marburg, Marburg |
| Start of initial sponsorship | 01/04/1987 |
Programme(s)
| 1986 | Feodor Lynen Research Fellowship Programme |
|---|---|
| 2010 | Humboldt Research Award Programme |
Nominator's project description
| Professor Peter Schwerdtfeger is an international authority in theoretical chemistry and theoretical physics, who has made major contributions to the development of relativistic pseudopotentials, the theory of electroweak interactions in molecules within a fully relativistic framework and spectroscopic properties of heavy-atom compounds. His research activities span a very broad range from parity violation in chiral molecules to theoretical studies of new materials from high-pressure solid-state simulations and the reactivity of organometallic compounds. In Germany, Professor Schwerdtfeger intends to collaborate with scientists in the area of heavy element chemistry and physics. One of his research projects together with Prof. Gernot Frenking includes heavy atom containing fullerenes to study novel properties for such materials. |
Publications (partial selection)
| 2013 | Sebastian Riedel, Peter Schwerdtfeger: Beyond State 1. In: Nature Chemistry, 2013, 815-816 |
|---|---|
| 2013 | Florent Calvo, Elke Pahl, Michael Wormit, Peter Schwerdtfeger: Evidence for low temperature melting of mercury due to relativity. In: Angewandte Chemie International Edition, 2013, 7731-7734 |
| 2013 | S. Gohr, S. Grimme, T. Söhnel, B. Paulus, P. Schwerdtfeger: Pressure dependent stability and structure of carbon dioxide - a density functional study including long-range corrections. In: Journal of Chemical Physics, 2013, 174501-1-174501-8 |
| 2013 | Peter Schwerdtfeger, Lukas Wirz, James Avery: Program Fullerene - A Software Package for Constructing and Analyzing Structures of Regular Fullerenes. In: Journal of Computational Chemistry, 2013, 1508-1526 |
| 2013 | Tim Hangele, Michael Dolg, Peter Schwerdtfeger: Relativistic Energy-Consistent Pseudopotentials for Superheavy Elements 119 and 120 Including Quantum Electrodynamic Effects. In: Journal of Chemical Physics, 2013, 1508-1526 |
| 2013 | A. Borschevsky, M. Ilias, V. A. Dzuba, V. V. Flambaum, P. Schwerdtfeger: Relativistic study of the nuclear-anapole-moment effects in diatomic molecules. In: Physical Review A, 2013, 022125-1-022125-6 |
| 2013 | Daniel A. Götz, Rolf Schäfer, Peter Schwerdtfeger: The performance of density functional and wavefunction based methods for the 2D and 3D structures of Au10. In: Journal of Computational Chemistry, 2013, 1975-1981 |
| 2013 | B. Ostojić, P. Jensen, P. Schwerdtfeger, P. R. Bunker: The predicted spectrum and singlet-triplet interaction of the hypermetallic molecule SrOSr. In: Journal of Physical Chemistry A, 2013, 1975-1981 |
| 2012 | Susan Biering, Peter Schwerdtfeger: A comparative density functional study of the high-pressure phases of solid ZnX, CdX and HgX (X=O, S, Se and Te): Trends and relativistic effects. In: Journal of Chemical Physics, 2012, 034705-1-034705-17 |
| 2012 | Susan Biering, Peter Schwerdtfeger: A comparative density functional study of the low pressure phases of solid ZnX, CdX and HgX. Trends and relativistic effects. In: Journal of Chemical Physics , 2012, 034504-1-034504-15 |
| 2012 | T. Hangele, M. Dolg, M. Hanrath, X. Cao, H. Stoll, P. Schwerdtfeger: Accurate Relativistic Energy-Consistent Pseudopotentials for the Superheavy Elements 111 to 118 Including Quantum Electrodynamic Effects. In: Journal of Chemical Physics, 2012, 214105-1-214105-11 |
| 2012 | P. Schwerdtfeger, C. van Wüllen, J. R. Cheeseman: Breakdown of the pseudopotential approximation for magnetizabilities and electric multipole moments. II. The importance of gauge invariance for large-core semi-local pseudopotentials. In: Journal of Chemical Physics, 2012, 014107-1-014107-8 |
| 2012 | F. Calvo, E. Pahl, P. Schwerdtfeger, F. Spiegelman: Diatomics-in-molecules modeling of many-body effects on the structure and thermodynamics of mercury clusters. In: Journal of Chemical Theory and Computation , 2012, 639-648 |
| 2012 | R. Tonner, P. Schwerdtfeger, A. L. May, J. D. Steill, G. Berden, J. Oomens, S. R. Campagna, R. N. Compton: Experimental and theoretical studies of tartaric acid dianion decomposition and stabilization by hydrogen bonding and sodium complexation. In: Journal of Physical Chemistry A , 2012, 4789-4800 |
| 2012 | X.-J. Liu, I. Hamilton, R. P. Krawczyk, P. Schwerdtfeger: Free Helical Gold Nanowires: A Relativistic Density Functional Study. In: Journal of Computational Chemistry, 2012, 311-318 |
| 2012 | A. W. Hauser, J. Schrier, P. Schwerdtfeger: Helium tunneling through nitrogen-functionalized graphene pores. In: Journal of Physical Chemistry C , 2012, 10819-10827 |
| 2012 | Andreas Hauser, Peter Schwerdtfeger: Methane-selective nanoporous graphene membranes for gas purification. In: Physical Chemistry Chemical Physics, 2012, 3292-3298 |
| 2012 | Andreas Hauser, Peter Schwerdtfeger: Nanoporous graphene membranes for efficient 3He/4He separation. In: Journal of Physical Chemistry Letters, 2012, 209-213 |
| 2012 | A. Borschevsky, M. Ilias, V. A. Dzuba, K. Beloy, V. V. Flambaum, P. Schwerdtfeger: Nuclear-spin dependent parity violation in diatomic molecular ions. In: Physical Review A, 2012, 050501-1-050501-4 |
| 2012 | Jonas Wiebke, Peter Schwerdtfeger, Elke Pahl: Sensitivity of the Thermal And Acoustic Virial Coefficients of Argon to the Argon Interaction Potential. In: Journal of Chemical Physics, 2012, 064702-1-064702-8 |
| 2012 | A. Borschevsky, M. Ilias, V. A. Dzuba, K. Beloy, V. V. Flambaum, P. Schwerdtfeger: The P-odd interaction constant WA from relativistic ab initio calculations of diatomic molecules. In: Physical Review A, 2012, 052509-1-052509-2 |
| 2012 | B. Ostojić, P. R. Bunker, P. Schwerdtfeger, A. Gertych, P. Jensen: The predicted infrared spectrum of the hypermetallic molecule CaOCa in its lowest two electronic states X 1Σg+ and ã 3Σu+ . In: Journal of Molecular Structure, 2012, 101-107 |
| 2012 | J. Wiebke, E. Pahl, P. Schwerdtfeger: Up To Fourth Virial Coefficients From Simple And Efficient Internal-Coordinate Sampling: Application To Neon. In: Journal of Chemical Physics, 2012, 014509-1-014509-7 |
| 2012 | Peter Schwerdtfeger: Von den alten zu den neuen Ängsten. In: Dietmar Goltschnigg, Angst - Lähmender Stillstand und Motor des Fortschritts. Stauffenberg Verlag, 2012. 165-171 |
| 2011 | P. Schwerdtfeger, B. Assadollahzadeh, J. R. Cheeseman, U. Rohrmann, R. Schäfer: Breakdown of the pseudopotential approximation for magnetizabilities and electric multipole moments - Test calculations for Au, AuF and Sn_n cluster (n ≤ 20). In: Journal of Chemical Physics, 2011, 204102-1-204102-11 |
| 2011 | Susan Biering, Peter Schwerdtfeger: High-pressure transitions in bulk mercury: A density functional study. In: Theoretical Chemistry Accounts, 2011, 455-462 |
| 2011 | Ralf Tonner, Gernot Frenking, Matthias Lein, Peter Schwerdtfeger: Packed to the Rafters Filling up C60 with Rare Gas Atoms. In: ChemPhysChem, 2011, 2081-2084 |
| 2011 | Peter Schwerdtfeger: The Pseudopotential Approximation in Electronic Structure Theory. In: ChemPhysChem, 2011, 3143-3155 |