CTCP
Centre for Theoretical Chemistry and Physics
at Massey University (Albany Campus), New Zealand





Group Peter Schwerdtfeger

All Publications

Please select the period from the menubar on the left or follow the links below.
ChemPhotoChem Cover

Change it up: A state-of-the-art quantum theoretical treatment reveals a detailed picture of the photochemical isomerization process from the nitrate to the cis or trans peroxynitrite. The influence of the aqueous solution is also considered.

PhysRevLett Cover

Electron and Nucleon Localization Functions of Oganesson: Approaching the Thomas-Fermi Limit. Calculations of the structure in oganesson, the element with the highest atomic number, reveal a uniform, gas-like distribution of its electrons and nucleons.

Angew Cover

The attachment of a suitable "bouncer" molecule to the rim of a graphene pore prevents the passage of the undesired enantiomer while letting its mirror image through. A small difference in the geometry of the temporary dimer complex, which is formed by the "bouncer" and the penetrating molecule, is transformed into a significant difference for the transmission barrier. For more information see A. W. Hauser, N. Mardirossian, J. A. Panetier, M. Head-Gordon, A. T. Bell, P. Schwerdtfeger, Angew. Chem. Int. Ed. 53, 9957 (2014).

C380 Cover

The cover picture of J. Chem. Inf. Mod. shows T-C380, the first fullerene that does not admit any face spirals, partially assembled until the point where the spiral fails. Below the fullerene, a schematic drawing of the partially spiraled fullerene graph is shown. The T-C380 molecule was generated using the computer program Fullerene using a generalized spiral algorithm discussed in the paper J. Chem. Inf. Mod. 54, 121 (2014).

Mercury Cover

The cover picture of our Angewandte Chemie paper (2013) (designed by Cameron Smorenburg) shows the link between Albert Einstein's special theory of relativity and the fact that mercury is liquid at room temperature. An old problem is now solved: Monte Carlo simulations using the diatomic-in-molecule method derived from accurate ground- and excited-state relativistic calculations for Hg2 show that the melting temperature for bulk mercury is lowered by 105 K, which is due to relativistic effects. For more information see F. Calvo, E. Pahl, M. Wormit, P. Schwerdtfeger, Angew. Chem. Int. Ed. 52, 7583 (2013).

NWHClI Cover

The cover picture of our Angewandte Chemie paper (2010) (designed by Roman Schwerdtfeger) contains the words of Galadriel to Frodo in 'The Lord of the Rings' by J. R. R. Tolkien and continues: “But the mirror will also show things unbidden, and those are often stranger and more profitable than things which we wish to behold. What you will see, if you leave the Mirror free to work, I cannot tell. For it shows things that were, and things that are, and things that yet may be. But which it is that he sees, even the wisest cannot always tell.” The large parity violation effects predicted for the chiral molecule NWHClI from relativistic density functional theory are shown as a broken mirror image. The energy difference of 0.7 Hz for the N-W stretching frequency conveniently lies in the frequency range of CO2 lasers and may be revealed by future high-resolution spectroscopy experiments. For more information see D. Figgen, A. Koers, P. Schwerdtfeger, Angew. Chem. Int. Ed. 49, 2941 (2010).

Angewandte Chemie Cover

The cover picture of Angewandte Chemie (2003) shows Lake Matheson in New Zealand, famous for its reflections of highest peaks Mount Cook and Mount Tasman. In the macroscopic world mirror images are not perfect due to imperfections in the mirror. However, at Lake Matheson the waters are often incredibly still and it is difficult to tell the mountains from its reflection. In the microscopic world mirror image symmetry is violated as well (parity violation) and here it is even more difficult to distinguish between enantiomers. High resolution spectroscopy gave so far no indication for the breakdown of mirror image symmetry in molecules. The (C5H5)Re(CO)(NO)I molecule shown in the cover picture gives unprecedented large parity violation energy differences of 300 Hz which brings us a step closer to the detection of such tiny effects. For more information see P. Schwerdtfeger, J. Gierlich and T. Bollwein, Angew. Chem. Int. Ed. 42, 1293 (2003).

Selected Publications


J.-M. Mewes, P. Jerabek, D. S. Bohle, P. Schwerdtfeger, "On the Light-Driven Isomerization of Aqueous Nitrate: A Theoretical Perspective", ChemPhotoChem 2, 725-733 (2018). (highlighted in ChemPhotoChem)

O. Smits, P. Jerabek, E. Pahl, P. Schwerdtfeger, "A Hundred-Year-Old Experiment Re-evaluated: Accurate Ab-Initio Monte-Carlo Simulations of the Melting of Radon", Angew. Chem. Int. Ed. 57, 9961-9964 (2018).

P. Jerabek, B. Schuetrumpf, P. Schwerdtfeger, W. Nazarewicz, "Electron and Nucleon Localization Functions in Superheavy Elements", Phys. Rev. Lett. 120, 053001-1-5 (2018). (Editor's choice, highlighted in APS Physics and cover page).

L. F. Pasteka, E. Eliav, A. Borschevsky, U. Kaldor, and P. Schwerdtfeger, "Relativistic coupled cluster calculations with variational quantum electrodynamics resolve the discrepancy between experiment and theory concerning the electron affinity and ionization potential of gold", Phys. Rev. Lett. 118, 023002-1-5 (2017). (Editor's choice and highlighted in APS Physics).

P. Schwerdtfeger, R. Tonner, G. A. Moyano, E. Pahl, "Towards J/mol Accuracy for the Cohesive Energy of Solid Argon", Angew. Chem. Int. Ed. 55, 12200-12205 (2016).

L. Trombach, S. Rampino, L.-S. Wang, P. Schwerdtfeger, "Hollow Gold Cages and their Topological Relationship to Dual Fullerenes", Chem. Europ. J. 22, 8823-8834 (2016). (selected as hot paper, dedicated to Prof. G. Frenking on the occasion of his 70th birthday).

P. Schwerdtfeger, L. Wirz, J. Avery, "The Topology of Fullerenes", WIREs Comput. Mol. Sci. 5, 96-145 (2015).

D. Sundholm, L. N. Wirz, P. Schwerdtfeger, "Novel hollow all-carbon structures", Nanoscale 7, 15886-15894 (2015).

D. K. Theilacker, B. Schlegel, M. Kaupp, P. Schwerdtfeger, "Relativistic and Solvation Effects on the Stability of Gold(III) Halides in Aqueous Solution", Inorg. Chem. 54, 9869-9875 (2015).

A. W. Hauser, N. Mardirossian, J. A. Panetier, M. Head-Gordon, A. T. Bell, P. Schwerdtfeger, "Functionalized graphene as a gatekeeper for chiral molecules: A new concept for chiral separation", Angew. Chem. Int. Ed. 53, 9957-9960 (2014).

L. Wirz, R. Tonner, J. Avery, P. Schwerdtfeger, "Structure and Properties of the Non-Spiral Fullerenes T-C380, D3-C384, D3-C440 and D3-C672 and their Halma and Leapfrog Transforms", J. Chem. Inf. Mod. 54, 121-130 (2014).

J. Wiebke, P. Schwerdtfeger, E. Pahl, "Melting at High Pressure: Can First-Principles Computational Chemistry Challenge Diamond-Anvil Cell Experiments?", Angew. Chem. Int. Ed. 52, 13202-13205 (2013).

P. Schwerdtfeger, "One flerovium atom at a time", Nature Chem. 5, 636 (2013).

F. Calvo, E. Pahl, M. Wormit, P. Schwerdtfeger, "Evidence for low temperature melting of mercury owing to relativity", Angew. Chem. Int. Ed. 52, 7583-7585 (2013).

P. Schwerdtfeger, L. Wirz, J. Avery, "Program Fullerene - A Software Package for Constructing and Analyzing Structures of Regular Fullerenes", J. Comput. Chem. 34, 1508-1526 (2013).

D. A. Götz, R. Schäfer, P. Schwerdtfeger, "The performance of density functional and wavefunction based methods for the 2D and 3D structures of Au10", J. Comput. Chem. 34, 1975-1981 (2013).

A. Hauser, P. Schwerdtfeger, "Nanoporous graphene membranes for efficient 3He/4He separation", J. Phys. Chem. Lett. 3, 311-318 (2012).

K. Beloy, A. W. Hauser, A. Borschevsky, V. V. Flambaum, P. Schwerdtfeger, "Effect of α -variation on the vibrational spectrum of Sr2", Phys. Rev. A 84, 062114-1-4 (2011).

A. Hermann, P. Schwerdtfeger, "Opening of the UV-window for water under pressure", Phys. Rev. Lett. 106, 187403-1-4 (2011).

D. Figgen, A. Koers, P. Schwerdtfeger, "NWHClI - A small and compact chiral molecule with large parity violation effects in the vibrational spectrum.", Angew. Chem. Int. Ed. 49, 2941-2943 (2010).

B. Vest, A. Hermann, P. Schwerdtfeger, "The Nucleation of (Anti)ferromagnetically Coupled Chromium Dihalides - From Small Clusters to the Solid State", Inorg. Chem. 49, 3169-3182 (2010).

C. Thierfelder, P. Schwerdtfeger, A. Koers, A. Borschevsky, B. Fricke, "Scalar relativistic and spin-orbit effects in closed-shell superheavy element monohydrides", Phys. Rev. A 80, 022501-1-10 (2009).

S. Biering, A. Hermann, J. Furthmüller, P. Schwerdtfeger, "The unusual solid state structure of mercury oxide: A first principle relativistic density functional study for the group 12 oxides ZnO, CdO and HgO", J. Phys. Chem. A 113, 12427-12432 (2009).

A. Hermann, P. Schwerdtfeger, "Ground state properties of crystalline ice from periodic Hartree-Fock and a coupled cluster based many-body decomposition of the correlation energy", Phys. Rev. Lett. 101, 183005-1-4 (2008).

E. Pahl, F. Calvo, L. Koci, P. Schwerdtfeger, "Towards accurate melting temperatures from ab initio Monte Carlo simulations for neon and argon: from clusters to the bulk", Angew. Chem. Int. Ed. 47, 8207-8210 (2008).

A. Hermann, W. G. Schmidt, P. Schwerdtfeger, "Resolving the optical spectrum of water: Coordination and electrostatic effects", Phys. Rev. Lett. 100, 207403-1-4 (2008).

A. Hermann, M. Lein, P. Schwerdtfeger, "The Gregory-Newton Problem of Kissing Sphere Applied to Chemistry: The Search for the Species with the Highest Coordination Number.", Angew. Chem. Int. Ed. 46, 2444-2447 (2007).

N. Gaston, I. Opahle, H. W. Gäggeler, P. Schwerdtfeger, "Is Eka-Mercury (Element 112) a Group 12 Metal", Angew. Chem. Int. Ed. 46, 1663-1666 (2007).

P. Schwerdtfeger, N. Gaston, R. P. Krawczyk, R. Tonner, G. E. Moyano, "Theoretical investigations into rare gas clusters and crystal lattices of He, Ne, Ar and Kr using many-body interaction expansions - the Lennard-Jones Potential revised", Phys. Rev. B. 73, 064112-1-19 (2006).

N. Gaston, P. Schwerdtfeger, "From the van der Waals dimer to the solid-state of mercury with relativistic ab initio and density functional theory", Phys. Rev. B 74, 024105-1-12 (2006).

P. Schwerdtfeger, T. Saue, J. N. P. van Stralen, L. Visscher, "Relativistic Second-Order Many-Body and Density Functional Theory for the Parity-Violation Contribution to the C-F Stretching Mode in CHFClBr.", Phys. Rev. A 71, 012103-1-7 (2005).

J. Crassous, Ch. Chardonnet, T. Saue, P. Schwerdtfeger, "Recent experimental and theoretical developments towards the observation of parity violation (PV) effects in molecules by spectroscopy", Org. Biomol. Chem. 3, 2218-2224 (2005).

P. Schwerdtfeger, R. Bast, “Large Parity Violation Effects in the Vibrational Spectrum of Organometallic Compounds”, J. Am. Chem. Soc. 126, 1652-1653 (2004).

P. Schwerdtfeger, R. P. Krawczyk, A. Hammerl, R. Brown, "A Comparison of Structure and Stability between the Group 11 Halide Tetramers M4X4 (Cu, Ag, Au; X= F, Cl, Br and I) and the Group 11 Chloride and Bromide Phosphanes (XMPH3)4", Inorg. Chem. 43, 6707-6716 (2004).

R. Bast and P. Schwerdtfeger, “Parity Violation Effects in the C-F Stretching Mode of Heavy Atom Containing Methyl Fluorides”, Phys. Rev. Lett. 91, 023001-1-3 (2003).

P. Schwerdtfeger, “Gold Goes Nano – From Small Clusters to Low-Dimensional Assemblies.”, Angew. Chem. Int. Ed. 42, 1892-1895 (2003).

Maintained by Peter Schwerdtfeger | Last updated: February, 2018 | Copyright 2014 | Massey University