Distinguished Professor Peter Schwerdtfeger staff profile picture

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Distinguished Professor Peter Schwerdtfeger

Distinguished Professor

New Zealand Institute for Advanced Study

Research Expertise

Research Interests

Theoretical and Computational chemistry and Physics

Thematics

Health and Well-being

Area of Expertise

Field of research codes
Atomic and Molecular Physics (020201): Atomic, Molecular, Nuclear, Particle and Plasma Physics (020200):
Chemical Science (030000):
Condensed Matter Physics (020400): Physical Sciences (020000):
Quantum Chemistry (030701):
Quantum Physics (020600): Surfaces and Structural Properties of Condensed Matter (020406):
Theoretical and Computational Chemistry (030700)

Research Projects

Summary of Research Projects

Position Current Completed
Project Leader 2 16

Current Projects

Project Title: Putting the squeeze on atoms and molcules: accurate quantum simulations of atomic and molecular phases under high pressure and temperatures

Date Range: 2015 - 2018

Funding Body: Royal Society of New Zealand

Project Team:

Completed Projects

Project Title: The variation of fundamental constants in space-time

Fundamental constants like the speed of light c, the Planck constant h or the gravitational constant G play defining roles in physics and chemistry. Modern theories attempting to unify all four fundamental forces of nature suggest that all fundamental constants may vary in space and time. The search for such small variations currently constitutes one of the most exciting areas of modern physics. This area of research is motivated by new theories unifying gravity with the other three fundamental interactions, as well as by a number of cosmological models. From atomic clock experiments we already know that the variation of the fine structure constant Äá/á is less than 10-16 per year, and the variation in the electron to proton mass ratio Äì/ì (ì=me/mp) is similarly small with less than 10-15 per year. Quasar and Big Bang nucleosynthesis data gave hints for non-zero variations which, however, have not been confirmed yet. For further progress in this area it is important to find enhanced effects in the variation of fundamental constants. We therefore want to find suitable atoms or molecules to perform high-precision relativistic quantum theoretical calculations, and stimulate new searches of the variation effects both in cosmic and laboratory molecular spectra.
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Date Range: 2009 - 2011

Funding Body: Marsden Fund - Full

Project Team:

Project Title: Chemistry at extreme conditions: Materials at ultra-high pressures from first principles quantum theoretical methods

Life is limited to a rather narrow range of temperatures and pressures. It is therefore of no surprise that modern chemistry and physics is usually focused around 'normal' conditions with moderately elevated temperatures and pressures. Recent advances in high-pressure physics have made it possible to study materials at ultra-high pressures of up to 400 GPa and temperatures of up to 4000 K. Outside the laboratory, such extreme conditions are only reached in detonations of highenergy materials, in the interior of planets or in comet collisions. At ultra-high pressures the energy applied through pressure-induced volume contraction reaches into the typical energies of chemical bonds. At such extreme conditions chemical bonds break and new ones are formed, leading to interesting and new materials or phases. With the pressure-induced decrease of inter-atomic distances both electronic and structural modifications can lead to new electronic and magnetic properties. Thus materials chemistry under ultra-high pressure is an important new research area, opening up exciting new routes for stabilizing novel and interesting materials or original structures of different compounds. Our research will focus on materials under high-pressure by using firstprinciples relativistic quantum mechanical methods to study new phases and accompanying electronic properties.
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Date Range: 2008 - 2011

Funding Body: Marsden Fund - Full

Project Team:

Research Outputs

Journal

Jerabek, P., Smits, O., Pahl, E., & Schwerdtfeger, P. (2017). A relativistic coupled-cluster interaction potential and rovibrational constants for the xenon dimer. Molecular Physics. , 1-8
[Journal article]Authored by: Jerabek, P., Pahl, E., Schwerdtfeger, P.
Schwerdtfeger, P., Steenbergen, KG., & Pahl, E. (2017). Relativistic coupled-cluster and density-functional studies of argon at high pressure. Physical Review B. 95(21)
[Journal article]Authored by: Pahl, E., Schwerdtfeger, P., Steenbergen, K.
Sure, R., Hansen, A., Schwerdtfeger, P., & Grimme, S. (2017). Comprehensive theoretical study of all 1812 C<inf>60</inf> isomers. Physical Chemistry Chemical Physics. 19(22), 14296-14305
[Journal article]Authored by: Schwerdtfeger, P.
Nielson, AJ., Harrison, JA., Sajjad, MA., & Schwerdtfeger, P. (2017). Electronic and Steric Manipulation of the Preagostic Interaction in Isoquinoline Complexes of Rh<sup>I</sup>. European Journal of Inorganic Chemistry. 2017(15), 2255-2264
[Journal article]Authored by: Harrison, J., Nielson, A., Schwerdtfeger, P.
Shimizu, T., Luong, MV., Cadatal-Raduban, M., Empizo, MJF., Yamanoi, K., Arita, R., . . . Schwerdtfeger, P. (2017). High pressure band gap modification of LiCaAlF<inf>6</inf>. Applied Physics Letters. 110(14)
[Journal article]Authored by: Raduban, M., Schwerdtfeger, P., Steenbergen, K.
Sajjad, MA., Christensen, KE., Rees, NH., Schwerdtfeger, P., Harrison, JA., & Nielson, AJ. (2017). New complexity for aromatic ring agostic interactions. Chemical Communications. 53(30), 4187-4190
[Journal article]Authored by: Harrison, J., Nielson, A., Schwerdtfeger, P.
Steenbergen, KG., Pahl, E., & Schwerdtfeger, P. (2017). Accurate, Large-Scale Density Functional Melting of Hg: Relativistic Effects Decrease Melting Temperature by 160 K. Journal of Physical Chemistry Letters. 8(7), 1407-1412
[Journal article]Authored by: Pahl, E., Schwerdtfeger, P., Steenbergen, K.
Pašteka, LF., Eliav, E., Borschevsky, A., Kaldor, U., & Schwerdtfeger, P. (2017). Relativistic Coupled Cluster Calculations with Variational Quantum Electrodynamics Resolve the Discrepancy between Experiment and Theory Concerning the Electron Affinity and Ionization Potential of Gold. Physical Review Letters. 118(2)
[Journal article]Authored by: Schwerdtfeger, P.
Ostojić, B., Schwerdtfeger, P., Bunker, PR., & Jensen, P. (2016). An ab initio study of SbH<inf>2</inf> and BiH<inf>2</inf>: The Renner effect, spin–orbit coupling, local mode vibrations and rovibronic energy level clustering in SbH<inf>2</inf>. Journal of Molecular Spectroscopy. 330, 130-141
[Journal article]Authored by: Schwerdtfeger, P.
Harrison, JA., Sajjad, MA., Schwerdtfeger, P., & Nielson, AJ. (2016). Multiple Weak C-H Intramolecular Hydrogen Bonding as an Aid to Minimizing Bond Rotation Flexibility. Crystal Growth and Design. 16(9), 4934-4942
[Journal article]Authored by: Harrison, J., Nielson, A., Schwerdtfeger, P.
Schwerdtfeger, P., Tonner, R., Moyano, GE., & Pahl, E. (2016). Towards J/mol Accuracy for the Cohesive Energy of Solid Argon. Angewandte Chemie - International Edition. 55(40), 12200-12205
[Journal article]Authored by: Pahl, E., Schwerdtfeger, P.
Trombach, L., Rampino, S., Wang, LS., & Schwerdtfeger, P. (2016). Cover Picture: Hollow Gold Cages and Their Topological Relationship to Dual Fullerenes (Chem. Eur. J. 26/2016). Chemistry - A European Journal. 22(26), 8705
[Journal article]Authored by: Schwerdtfeger, P.
Götz, DA., Shayeghi, A., Johnston, RL., Schwerdtfeger, P., & Schäfer, R. (2016). Structural evolution and metallicity of lead clusters. Nanoscale. 8(21), 11153-11160
[Journal article]Authored by: Schwerdtfeger, P.
Trombach, L., Rampino, S., Wang, LS., & Schwerdtfeger, P. (2016). Hollow Gold Cages and Their Topological Relationship to Dual Fullerenes. Chemistry - A European Journal. 22(26), 8823-8834
[Journal article]Authored by: Schwerdtfeger, P.
Pašteka, LF., Mawhorter, RJ., & Schwerdtfeger, P. (2016). Relativistic coupled-cluster calculations of the <sup>173</sup>Yb nuclear quadrupole coupling constant for the YbF molecule. Molecular Physics. 114(7-8), 1110-1117
[Journal article]Authored by: Schwerdtfeger, P.
Harrison, JA., Nielson, AJ., Sajjad, MA., Saunders, GC., & Schwerdtfeger, P. (2016). Steric and Electronic Manipulation of the Anagostic Interaction in 1-Tetralone Oxime and Imine Complexes of Rhodium(I). European Journal of Inorganic Chemistry. 2016(1), 64-77
[Journal article]Authored by: Harrison, J., Nielson, A., Schwerdtfeger, P.
Wirz, LN., Tonner, R., Hermann, A., Sure, R., & Schwerdtfeger, P. (2016). From small fullerenes to the graphene limit: A harmonic force-field method for fullerenes and a comparison to density functional calculations for Goldberg-Coxeter fullerenes up to C<inf>980</inf>. Journal of Computational Chemistry. 37(1), 10-17
[Journal article]Authored by: Schwerdtfeger, P.
Sundholm, D., Wirz, LN., & Schwerdtfeger, P. (2015). Novel hollow all-carbon structures. Nanoscale. 7(38), 15886-15894
[Journal article]Authored by: Schwerdtfeger, P.
Theilacker, K., Schlegel, HB., Kaupp, M., & Schwerdtfeger, P. (2015). Relativistic and Solvation Effects on the Stability of Gold(III) Halides in Aqueous Solution. Inorganic Chemistry. 54(20), 9869-9875
[Journal article]Authored by: Schwerdtfeger, P.
Senn, F., Wiebke, J., Schwerdtfeger, P., & Pahl, E. (2015). Long-range contributions for the use of truncated pair potentials of molecular systems - Application to nitrogen N&lt;inf&gt;2&lt;/inf&gt;. Molecular Physics. 113(13-14), 1585-1589
[Journal article]Authored by: Pahl, E., Schwerdtfeger, P.
Pašteka, LF., Borschevsky, A., Flambaum, VV., & Schwerdtfeger, P. (2015). Search for the variation of fundamental constants: Strong enhancements in X Π 2 cations of dihalogens and hydrogen halides. Physical Review A - Atomic, Molecular, and Optical Physics. 92(1)
[Journal article]Authored by: Flambaum, V., Schwerdtfeger, P.
Sure, R., Tonner, R., & Schwerdtfeger, P. (2015). A systematic study of rare gas atoms encapsulated in small fullerenes using dispersion corrected density functional theory. Journal of Computational Chemistry. 36(2), 88-96
[Journal article]Authored by: Schwerdtfeger, P.
Schwerdtfeger, P., Wirz, LN., & Avery, J. (2015). The topology of fullerenes. Wiley Interdisciplinary Reviews: Computational Molecular Science. 5(1), 96-145
[Journal article]Authored by: Schwerdtfeger, P.
Schwerdtfeger, P., Pašteka, LF., Punnett, A., & Bowman, PO. (2014). Relativistic and quantum electrodynamic effects in superheavy elements. Nuclear Physics A. 944, 551-577
[Journal article]Authored by: Bowman, P., Schwerdtfeger, P.
Hermann, A., & Schwerdtfeger, P. (2014). Xenon suboxides stable under pressure. Journal of Physical Chemistry Letters. 5(24), 4336-4342
[Journal article]Authored by: Schwerdtfeger, P.
Rohrmann, U., Schwerdtfeger, P., & Schäfer, R. (2014). Atomic domain magnetic nanoalloys: Interplay between molecular structure and temperature dependent magnetic and dielectric properties in manganese doped tin clusters. Physical Chemistry Chemical Physics. 16(43), 23952-23966
[Journal article]Authored by: Schwerdtfeger, P.
Hauser, AW., Mardirossian, N., Panetier, JA., Head-Gordon, M., Bell, AT., & Schwerdtfeger, P. (2014). Functionalized graphene as a gatekeeper for chiral molecules: An alternative concept for chiral separation. Angewandte Chemie - International Edition. 53(37), 9957-9960
[Journal article]Authored by: Schwerdtfeger, P.
Hauser, AW., Mardirossian, N., Panetier, JA., Head-Gordon, M., Bell, AT., & Schwerdtfeger, P. (2014). Functionalized graphene as a gatekeeper for chiral molecules: An alternative concept for chiral separation. Angewandte Chemie - International Edition.
[Journal article]Authored by: Schwerdtfeger, P.
Wormit, M., Olejniczak, M., Deppenmeier, AL., Borschevsky, A., Saue, T., & Schwerdtfeger, P. (2014). Strong enhancement of parity violation effects in chiral uranium compounds. Physical Chemistry Chemical Physics. 16(32), 17043-17051
[Journal article]Authored by: Schwerdtfeger, P.
Ostojić, B., Jensen, P., Schwerdtfeger, P., & Bunker, PR. (2014). Singlet-triplet interaction in Group 2 M<inf>2</inf>O hypermetallic oxides. Journal of Molecular Spectroscopy. 301, 20-24
[Journal article]Authored by: Schwerdtfeger, P.
Götz, DA., Shayeghi, A., Johnston, RL., Schwerdtfeger, P., & Schäfer, R. (2014). Influence of spin-orbit effects on structures and dielectric properties of neutral lead clusters. Journal of Chemical Physics. 140(16)
[Journal article]Authored by: Schwerdtfeger, P.
Senn, F., Wiebke, J., Schumann, O., Gohr, S., Schwerdtfeger, P., & Pahl, E. (2014). Melting of "non-magic" argon clusters and extrapolation to the bulk limit. Journal of Chemical Physics. 140(4)
[Journal article]Authored by: Pahl, E., Schwerdtfeger, P.
Wiebke, J., Wormit, M., Hellmann, R., Pahl, E., & Schwerdtfeger, P. (2014). Can an ab initio three-body virial equation describe the mercury gas phase?. Journal of Physical Chemistry B. 118(12), 3392-3400
[Journal article]Authored by: Pahl, E., Schwerdtfeger, P.
Harder, S., Naglav, D., Schwerdtfeger, P., Nowik, I., & Herber, RH. (2014). Metal atom dynamics in superbulky metallocenes: A comparison of (Cp <sup>BIG</sup>)<inf>2</inf>Sn and (Cp<sup>BIG</sup>)<inf>2</inf>Eu. Inorganic Chemistry. 53(4), 2188-2194
[Journal article]Authored by: Schwerdtfeger, P.
Wirz, LN., Tonner, R., Avery, J., & Schwerdtfeger, P. (2014). Structure and properties of the nonface-spiral fullerenes T-C <inf>380</inf>, D<inf>3</inf>-C<inf>384</inf>, D <inf>3</inf>-C<inf>440</inf>, and D<inf>3</inf>-C<inf>672</inf> and their halma and leapfrog transforms. Journal of Chemical Information and Modeling. 54(1), 121-130
[Journal article]Authored by: Schwerdtfeger, P.
Gohr, S., Grimme, S., Söhnel, T., Paulus, B., & Schwerdtfeger, P. (2013). Pressure dependent stability and structure of carbon dioxide - A density functional study including long-range corrections. Journal of Chemical Physics. 139(17)
[Journal article]Authored by: Schwerdtfeger, P.
Wiebke, J., Pahl, E., & Schwerdtfeger, P. (2013). Melting at high pressure: Can first-principles computational chemistry challenge diamond-anvil cell experiments?. Angewandte Chemie - International Edition. 52(50), 13202-13205
[Journal article]Authored by: Pahl, E., Schwerdtfeger, P.
Gohr, S., Grimme, S., Söhnel, T., Paulus, B., & Schwerdtfeger, P. (2013). Pressure dependent stability and structure of carbon dioxide - A density functional study including long-range corrections. Journal of Chemical Physics. 139(17)
[Journal article]Authored by: Schwerdtfeger, P.
Riedel, S., & Schwerdtfeger, P. (2013). Caesium chemistry: Beyond state i. Nature Chemistry. 5(10), 815-816
[Journal article]Authored by: Schwerdtfeger, P.
Borschevsky, A., Iliaš, M., Dzuba, VA., Flambaum, VV., & Schwerdtfeger, P. (2013). Relativistic study of nuclear-anapole-moment effects in diatomic molecules. Physical Review A - Atomic, Molecular, and Optical Physics. 88(2)
[Journal article]Authored by: Flambaum, V., Schwerdtfeger, P.
Schwerdtfeger, P. (2013). One flerovium atom at a time. Nature Chemistry. 5(7), 636
[Journal article]Authored by: Schwerdtfeger, P.
Calvo, F., Pahl, E., Wormit, M., & Schwerdtfeger, P. (2013). Evidence for low-temperature melting of mercury owing to relativity. Angewandte Chemie - International Edition. 52(29), 7583-7585
[Journal article]Authored by: Pahl, E., Schwerdtfeger, P.
Götz, DA., Schäfer, R., & Schwerdtfeger, P. (2013). The Performance of Density Functional and Wavefunction-Based Methods for 2D and 3D Structures of Au10. Journal of Computational Chemistry.
[Journal article]Authored by: Schwerdtfeger, P.
Nahrwold, S., Berger, R., & Schwerdtfeger, P. (2014). Parity violation in nuclear magnetic resonance frequencies of chiral tetrahedral tungsten complexes NWXYZ (X, Y, Z = H, F, Cl, Br or I). Journal of Chemical Physics. 140(2)
[Journal article]Authored by: Schwerdtfeger, P.
Hangele, T., Dolg, M., & Schwerdtfeger, P. (2013). Relativistic energy-consistent pseudopotentials for superheavy elements 119 and 120 including quantum electrodynamic effects. Journal of Chemical Physics. 138(17)
[Journal article]Authored by: Schwerdtfeger, P.
Schwerdtfeger, P., Wirz, L., & Avery, J. (2013). Program fullerene-a software package for constructing and analyzing structures of regular fullerenes. Journal of Computational Chemistry.
[Journal article]Authored by: Schwerdtfeger, P.
Ostojić, B., Jensen, P., Schwerdtfeger, P., & Bunker, PR. (2013). The predicted spectrum and singlet-triplet interaction of the hypermetallic molecule SrOSr. Journal of Physical Chemistry A. 117(39), 9370-9379
[Journal article]Authored by: Schwerdtfeger, P.
Wiebke, J., Senn, F., Pahl, E., & Schwerdtfeger, P. (2013). Communication: Ab initio Joule-Thomson inversion data for argon. Journal of Chemical Physics. 138(7)
[Journal article]Authored by: Pahl, E., Schwerdtfeger, P.
Schwerdtfeger, P. (2012). Detecting small effects in molecules by high-resolution spectroscopy: From nuclear hexadecapole coupling to parity violation and the change of fundamental constants in space-time. AIP Conference Proceedings. 1504, 315-319
[Journal article]Authored by: Schwerdtfeger, P.
Bunker, P., & Schwerdtfeger, P. (2012). Highlighted symposium in computational spectroscopy high precision calculations of molecular energy levels and spectra. AIP Conference Proceedings. 1504, 453
[Journal article]Authored by: Schwerdtfeger, P.
Borschevsky, A., Iliaš, M., Dzuba, VA., Beloy, K., Flambaum, VV., & Schwerdtfeger, P. (2012). Nuclear-spin-dependent parity violation in diatomic molecular ions. Physical Review A - Atomic, Molecular, and Optical Physics. 86(5)
[Journal article]Authored by: Flambaum, V., Schwerdtfeger, P.
Hauser, AW., & Schwerdtfeger, P. (2012). Methane-selective nanoporous graphene membranes for gas purification. Physical Chemistry Chemical Physics. 14(38), 13292-13298
[Journal article]Authored by: Schwerdtfeger, P.
Wiebke, J., Pahl, E., & Schwerdtfeger, P. (2012). Sensitivity of the thermal and acoustic virial coefficients of argon to the argon interaction potential. Journal of Chemical Physics. 137(6)
[Journal article]Authored by: Pahl, E., Schwerdtfeger, P.
Ostojić, B., Bunker, PR., Schwerdtfeger, P., Gertych, A., & Jensen, P. (2012). The predicted infrared spectrum of the hypermetallic molecule CaOCa in its lowest two electronic states X 1 Σg + and a ̃ 3 Σu +. Journal of Molecular Structure. 1023, 101-107
[Journal article]Authored by: Schwerdtfeger, P.
Biering, S., & Schwerdtfeger, P. (2012). A comparative density functional study of the high-pressure phases of solid ZnX, CdX, and HgX (X = S, Se, and Te): Trends and relativistic effects. Journal of Chemical Physics. 137(3)
[Journal article]Authored by: Schwerdtfeger, P.
Wiebke, J., Pahl, E., & Schwerdtfeger, P. (2012). Up to fourth virial coefficients from simple and efficient internal-coordinate sampling: Application to neon. Journal of Chemical Physics. 137(1)
[Journal article]Authored by: Pahl, E., Schwerdtfeger, P.
Schwerdtfeger, P., Van Wüllen, C., & Cheeseman, JR. (2012). Breakdown of the pseudopotential approximation for magnetizabilities and electric multipole moments. II. the importance of gauge invariance for large-core semi-local pseudopotentials. Journal of Chemical Physics. 137(1)
[Journal article]Authored by: Schwerdtfeger, P.
Hangele, T., Dolg, M., Hanrath, M., Cao, X., & Schwerdtfeger, P. (2012). Accurate relativistic energy-consistent pseudopotentials for the superheavy elements 111 to 118 including quantum electrodynamic effects. Journal of Chemical Physics. 136(21)
[Journal article]Authored by: Schwerdtfeger, P.
Hauser, AW., Schrier, J., & Schwerdtfeger, P. (2012). Helium tunneling through nitrogen-functionalized graphene pores: Pressure- and temperature-driven approaches to isotope separation. Journal of Physical Chemistry C. 116(19), 10819-10827
[Journal article]Authored by: Schwerdtfeger, P.
Borschevsky, A., Ilia, M., Dzuba, VA., Beloy, K., Flambaum, VV., & Schwerdtfeger, P. (2012). P-odd interaction constant W <inf>A</inf> from relativistic ab initio calculations of diatomic molecules. Physical Review A - Atomic, Molecular, and Optical Physics. 85(5)
[Journal article]Authored by: Flambaum, V., Schwerdtfeger, P.
Tonner, R., Schwerdtfeger, P., May, AL., Steill, JD., Berden, G., Oomens, J., . . . Compton, RN. (2012). Stability of gas-phase tartaric acid anions investigated by quantum chemistry, mass spectrometry, and infrared spectroscopy. Journal of Physical Chemistry A. 116(19), 4789-4800
[Journal article]Authored by: Schwerdtfeger, P.
Calvo, F., Pahl, E., Schwerdtfeger, P., & Spiegelman, F. (2012). Diatomics-in-molecules modeling of many-body effects on the structure and thermodynamics of mercury clusters. Journal of Chemical Theory and Computation. 8(2), 639-648
[Journal article]Authored by: Pahl, E., Schwerdtfeger, P.
Hauser, AW., & Schwerdtfeger, P. (2012). Nanoporous graphene membranes for efficient <sup>3</sup>He/ <sup>4</sup>He separation. Journal of Physical Chemistry Letters. 3(2), 209-213
[Journal article]Authored by: Schwerdtfeger, P.
Biering, S., & Schwerdtfeger, P. (2012). A comparative density functional study of the low pressure phases of solid ZnX, CdX, and HgX: Trends and relativistic effects. Journal of Chemical Physics. 136(3)
[Journal article]Authored by: Schwerdtfeger, P.
Liu, XJ., Hamilton, I., Krawczyk, RP., & Schwerdtfeger, P. (2012). The stability of small helical gold nanorods: A relativistic density functional study. Journal of Computational Chemistry. 33(3), 311-318
[Journal article]Authored by: Schwerdtfeger, P.
Borschevsky, A., Ilias, M., Dzuba, VA., Beloy, K., Flambaum, VV., & Schwerdtfeger, P. (2012). Relativistic ab initio calculations of the P-odd interaction constant W_A in diatomic molecules. arXiv. , 1-8 Retrieved from http://arxiv.org/abs/1201.0582
[Journal article]Authored by: Flambaum, V., Schwerdtfeger, P.
Wiebke, J., Schwerdtfeger, P., Moyano, GE., & Pahl, E. (2011). An atomistic fourth-order virial equation of state for Argon from first principles calculations. Chemical Physics Letters. 514(1-3), 164-167
[Journal article]Authored by: Pahl, E., Schwerdtfeger, P.
Beloy, K., Hauser, AW., Borschevsky, A., Flambaum, VV., & Schwerdtfeger, P. (2011). Effect of alpha variation on the vibrational spectrum of Sr-2. PHYSICAL REVIEW A. 84(6)
[Journal article]Authored by: Flambaum, V., Schwerdtfeger, P.
Biering, S., & Schwerdtfeger, P. (2011). High-pressure transitions in bulk mercury: A density functional study. Theoretical Chemistry Accounts. 130(2-3), 455-462
[Journal article]Authored by: Schwerdtfeger, P.
Beloy, K., Borschevsky, A., Flambaum, VV., & Schwerdtfeger, P. (2011). Effect of α variation on a prospective experiment to detect variation of m e/m p in diatomic molecules. Physical Review A - Atomic, Molecular, and Optical Physics. 84(4)
[Journal article]Authored by: Flambaum, V., Schwerdtfeger, P.
Beloy, K., Hauser, AW., Borschevsky, A., Flambaum, VV., & Schwerdtfeger, P. (2011). Effect of alpha variation on the vibrational spectrum of Sr-2. PHYSICAL REVIEW A. 84(6),
[Journal article]Authored by: Flambaum, V., Schwerdtfeger, P.
Biering, S., & Schwerdtfeger, P. (2011). High-pressure transitions in bulk mercury: a density functional study. Theoretical Chemistry Accounts. , 1-8
[Journal article]Authored by: Schwerdtfeger, P.
Wiebke, J., Schwerdtfeger, P., Moyano, GE., & Pahl, E. (2011). An atomistic fourth-order virial equation of state for Argon from first principles calculations. CHEMICAL PHYSICS LETTERS. 514(1-3), 164-167
[Journal article]Authored by: Pahl, E., Schwerdtfeger, P.
Beloy, K., Borschevsky, A., Flambaum, VV., & Schwerdtfeger, P. (2011). Effect of alpha variation on a prospective experiment to detect variation of m(e)/m(p) in diatomic molecules. PHYSICAL REVIEW A. 84(4),
[Journal article]Authored by: Flambaum, V., Schwerdtfeger, P.
Schwerdtfeger, P. (2011). The pseudopotential approximation in electronic structure theory. ChemPhysChem. 12(17), 3143-3155
[Journal article]Authored by: Schwerdtfeger, P.
Tonner, R., Frenking, G., Lein, M., & Schwerdtfeger, P. (2011). Packed to the rafters: Filling up C 60 with rare gas atoms. ChemPhysChem. 12(11), 2081-2084
[Journal article]Authored by: Schwerdtfeger, P.
Borschevsky, A., Beloy, K., Flambaum, VV., & Schwerdtfeger, P. (2011). Sensitivity of ultracold-atom scattering experiments to variation of the fine-structure constant. Physical Review A (Atomic, Molecular and Optical Physics). 83 Retrieved from http://pra.aps.org/abstract/PRA/v83/i5/e052706
[Journal article]Authored by: Flambaum, V., Schwerdtfeger, P.
Beloy, K., Kozlov, MG., Borschevsky, A., Hauser, AW., Flambaum, VV., & Schwerdtfeger, P. (2011). Rotational spectrum of the molecular ion NH+ as a probe for α and me/mp variation. Physical Review A - Atomic, Molecular, and Optical Physics. 83(6)
[Journal article]Authored by: Flambaum, V., Schwerdtfeger, P.
Borschevsky, A., Beloy, K., Flambaum, VV., & Schwerdtfeger, P. (2011). Sensitivity of ultracold-atom scattering experiments to variation of the fine-structure constant. Physical Review A - Atomic, Molecular, and Optical Physics. 83(5)
[Journal article]Authored by: Flambaum, V., Schwerdtfeger, P.
Schwerdtfeger, P., Assadollahzadeh, B., Rohrmann, U., Schäfer, R., & Cheeseman, JR. (2011). Breakdown of the pseudopotential approximation for magnetizabilities and electric multipole moments: Test calculations for Au, AuF, and Sn<inf>n</inf> cluster (n ≤ 20). Journal of Chemical Physics. 134(20)
[Journal article]Authored by: Schwerdtfeger, P.
Hermann, A., & Schwerdtfeger, P. (2011). Blueshifting the onset of optical UV absorption for water under pressure. Physical Review Letters. 106(18)
[Journal article]Authored by: Schwerdtfeger, P.
Pahl, E., Figgen, D., Borschevsky, A., Peterson, KA., & Schwerdtfeger, P. (2011). Accurate potential energy curves for the group 12 dimers Zn<inf>2</inf>, Cd<inf>2</inf>, and Hg<inf>2</inf>. Theoretical Chemistry Accounts. 129(3-5), 651-656
[Journal article]Authored by: Pahl, E., Schwerdtfeger, P.
Ostojić, B., Bunker, PR., Schwerdtfeger, P., Assadollahzadeh, B., & Jensen, P. (2011). The predicted spectrum of the hypermetallic molecule MgOMg. Physical Chemistry Chemical Physics. 13(16), 7546-7553
[Journal article]Authored by: Schwerdtfeger, P.
Tonner, R., Soloshonok, VA., & Schwerdtfeger, P. (2011). Reply to the 'comment on "theoretical investigations into the enantiomeric and racemic forms of α-(trifluoromethyl)lactic acid"' by M. A. Suhm and M. Albrecht, Phys. Chem. Chem. Phys., 2011, 13, DOI: 10.1039/c0cp02455d. Physical Chemistry Chemical Physics. 13(9), 4161-4162
[Journal article]Authored by: Schwerdtfeger, P.
Bast, R., Koers, A., Gomes, ASP., Ilia, M., Visscher, L., Schwerdtfeger, P., . . . Saue, T. (2011). Analysis of parity violation in chiral molecules. Physical Chemistry Chemical Physics. 13(3), 864-876
[Journal article]Authored by: Schwerdtfeger, P.
Tonner, R., Soloshonok, VA., & Schwerdtfeger, P. (2011). Theoretical investigations into the enantiomeric and racemic forms of α-(trifluoromethyl)lactic acid. Physical Chemistry Chemical Physics. 13(3), 811-817
[Journal article]Authored by: Schwerdtfeger, P.
Ostojić, B., Jensen, P., Schwerdtfeger, P., Assadollahzadeh, B., & Bunker, PR. (2010). The predicted infrared spectrum of the hyperberyllium molecule BeOBe in its X̃1 Σ + and ã 3 Σ u + electronic states. Journal of Molecular Spectroscopy. 263(1), 21-26
[Journal article]Authored by: Schwerdtfeger, P.
Thierfelder, C., & Schwerdtfeger, P. (2010). Quantum electrodynamic corrections for the valence shell in heavy many-electron atoms. Physical Review A - Atomic, Molecular, and Optical Physics. 82(6)
[Journal article]Authored by: Schwerdtfeger, P.
Schwerdtfeger, P., Assadollahzadeh, B., & Hermann, A. (2010). Convergence of the Møller-Plesset perturbation series for the fcc lattices of neon and argon. Physical Review B - Condensed Matter and Materials Physics. 82(20)
[Journal article]Authored by: Schwerdtfeger, P.
Darquié, B., Stoeffler, C., Shelkovnikov, A., Daussy, C., Amy-Klein, A., Chardonnet, C., . . . Saue, T. (2010). Progress toward the first observation of parity violation in chiral molecules by high-resolution laser spectroscopy.. Chirality. 22(10), 870-884
[Journal article]Authored by: Schwerdtfeger, P.
Hermann, A., Furthmüller, J., Gäggeler, HW., & Schwerdtfeger, P. (2010). Spin-orbit effects in structural and electronic properties for the solid state of the group-14 elements from carbon to superheavy element 114. Physical Review B - Condensed Matter and Materials Physics. 82(15)
[Journal article]Authored by: Schwerdtfeger, P.
Beloy, K., Borschevsky, A., Schwerdtfeger, P., & Flambaum, VV. (2010). Enhanced sensitivity to the time variation of the fine-structure constant and mp/me in diatomic molecules: A closer examination of silicon monobromide. Physical Review A - Atomic, Molecular, and Optical Physics. 82(2)
[Journal article]Authored by: Flambaum, V., Schwerdtfeger, P.
De Montigny, F., Bast, R., Severo Pereira Gomes, A., Pilet, G., Vanthuyne, N., Roussel, C., . . . Crassous, J. (2010). Chiral oxorhenium(v) complexes as candidates for the experimental observation of molecular parity violation: A structural, synthetic and theoretical study. Physical Chemistry Chemical Physics. 12(31), 8792-8803
[Journal article]Authored by: Schwerdtfeger, P.
Tonner, R., Lein, M., Wesendrup, R., & Schwerdtfeger, P. (2010). A systematic density functional and wavefunction-based study on dicarboxyl dianions -O2C-R-CO2 (-) with R = C-2, C2X2, C2X4, and C6X4 (X = H, F). THEORETICAL CHEMISTRY ACCOUNTS. 126(3-4), 129-138
[Journal article]Authored by: Schwerdtfeger, P.
Figgen, D., Saue, T., & Schwerdtfeger, P. (2010). Relativistic four- and two-component calculations of parity violation effects in chiral tungsten molecules of the form NWXYZ (X, Y, Z=H, F, Cl, Br, or I). Journal of Chemical Physics. 132(23)
[Journal article]Authored by: Schwerdtfeger, P.
Lein, M., Rudolph, M., Hashmi, SK., & Schwerdtfeger, P. (2010). Homogeneous gold catalysis: Mechanism and relativistic effects of the addition of water to propyne. Organometallics. 29(10), 2206-2210
[Journal article]Authored by: Schwerdtfeger, P.
Vargas, Z., Vest, B., Schwerdtfeger, P., & Hargittai, M. (2010). Molecular geometry of vanadium dichloride and vanadium trichloride: A gas-phase electron diffraction and computational study. Inorganic Chemistry. 49(6), 2816-2821
[Journal article]Authored by: Schwerdtfeger, P.
Vest, B., Hermann, A., Boyd, PDW., & Schwerdtfeger, P. (2010). Nucleation of antiferromagnetically coupled chromium dihalides: From small clusters to the solid state. Inorganic Chemistry. 49(7), 3169-3182
[Journal article]Authored by: Schwerdtfeger, P.
Figgen, D., Koers, A., & Schwerdtfeger, P. (2010). NWHCII: A small and compact Chiral molecule with large parity-violation effects in the vibrational spectrum. Angewandte Chemie - International Edition. 49(16), 2941-2943
[Journal article]Authored by: Schwerdtfeger, P.
Pahl, E., Figgen, D., Thierfelder, C., Peterson, KA., Calvo, F., & Schwerdtfeger, P. (2010). A highly accurate potential energy curve for the mercury dimer. Journal of Chemical Physics. 132(11)
[Journal article]Authored by: Pahl, E., Schwerdtfeger, P.
Thierfelder, C., Rauhut, G., & Schwerdtfeger, P. (2010). Relativistic coupled-cluster study of the parity-violation energy shift of CHFClBr. Physical Review A - Atomic, Molecular, and Optical Physics. 81(3)
[Journal article]Authored by: Schwerdtfeger, P.
Schwerdtfeger, P., & Lein, M. (2009). Theoretical Chemistry of Gold - From Atoms to Molecules, Clusters, Surfaces and the Solid State. , 183-247
[Journal article]Authored by: Schwerdtfeger, P.
Vest, B., Klinkhammer, K., Thierfelder, C., Lein, M., & Schwerdtfeger, P. (2009). Kinetic and thermodynamic stability of the group 13 trihydrides. Inorganic Chemistry. 48(16), 7953-7961
[Journal article]Authored by: Schwerdtfeger, P.
Schwerdtfeger, P. (2009). FLUO 33-The quest for absolute chirality. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 238,
[Journal article]Authored by: Schwerdtfeger, P.
Assadollahzadeh, B., Schäfer, S., & Schwerdtfeger, P. (2010). Electronic properties for small tin clusters Sn<inf>n</inf> (n ≤ 20) from density functional theory and the convergence toward the solid state. Journal of Computational Chemistry. 31(5), 929-937
[Journal article]Authored by: Schwerdtfeger, P.
Pahl, E., Calvo, F., & Schwerdtfeger, P. (2009). The importance of accurate interaction potentials in the melting of argon nanoclusters. International Journal of Quantum Chemistry. 109(9), 1812-1819
[Journal article]Authored by: Pahl, E., Schwerdtfeger, P.
Thierfelder, C., & Schwerdtfeger, P. (2009). Effect of relativity and electron correlation in static dipole polarizabilities of ytterbium and nobelium. Physical Review A - Atomic, Molecular, and Optical Physics. 79(3)
[Journal article]Authored by: Schwerdtfeger, P.
Thierfelder, C., Schwerdtfeger, P., Koers, A., Borschevsky, A., & Fricke, B. (2009). Scalar relativistic and spin-orbit effects in closed-shell superheavy-element monohydrides. Physical Review A - Atomic, Molecular, and Optical Physics. 80(2)
[Journal article]Authored by: Schwerdtfeger, P.
Schwerdtfeger, P., & Hermann, A. (2009). Equation of state for solid neon from quantum theory. Physical Review B - Condensed Matter and Materials Physics. 80(6)
[Journal article]Authored by: Schwerdtfeger, P.
Assadollahzadeh, B., & Schwerdtfeger, P. (2009). A systematic search for minimum structures of small gold clusters Au <inf>n</inf> (n=2-20) and their electronic properties. Journal of Chemical Physics. 131(6)
[Journal article]Authored by: Schwerdtfeger, P.
Hermann, A., & Schwerdtfeger, P. (2009). α-CrCl2 under Pressure: Prediction of a metallic phase transition. Journal of Physical Chemistry A. 113(43), 12022-12027
[Journal article]Authored by: Schwerdtfeger, P.
Biering, S., Hermann, A., Furthmüller, J., & Schwerdtfeger, P. (2009). The unusual solid-state structure of mercury oxide: relativistic density functional calculations for the group 12 oxides ZnO, CdO, and HgO. Journal of Physical Chemistry A. 113(45), 12427-12432
[Journal article]Authored by: Schwerdtfeger, P.
Hermann, A., & Schwerdtfeger, P. (2009). Complete basis set limit second-order Møller-Plesset calculations for the fcc lattices of neon, argon, krypton, and xenon. Journal of Chemical Physics. 131(24)
[Journal article]Authored by: Schwerdtfeger, P.
Figgen, D., & Schwerdtfeger, P. (2009). Structures, inversion barriers, and parity violation effects in chiral SeOXY molecules (X,Y=H, F, Cl, Br, or I). Journal of Chemical Physics. 130(5)
[Journal article]Authored by: Schwerdtfeger, P.
Vest, B., Schwerdtfeger, P., Kolonits, M., & Hargittai, M. (2009). Chromium difluoride: Probing the limits of structure determination. Chemical Physics Letters. 468(4-6), 143-147
[Journal article]Authored by: Schwerdtfeger, P.
Schäfer, S., Assadollahzadeh, B., Mehring, M., Schwerdtfeger, P., & Schäfer, R. (2008). Structure and electric properties of Sn<inf>N</inf> clusters (N = 6-20) from combined electric deflection experiments and quantum theoretical studies. Journal of Physical Chemistry A. 112(48), 12312-12319
[Journal article]Authored by: Schwerdtfeger, P.
Pahl, E., Calvo, F., Koči, L., & Schwerdtfeger, P. (2008). Accurate melting temperatures for neon and argon from ab initio Monte Carlo simulations. Angewandte Chemie - International Edition. 47(43), 8207-8210
[Journal article]Authored by: Pahl, E., Schwerdtfeger, P.
Assadollahzadeh, B., & Schwerdtfeger, P. (2008). A comparison of metallophilic interactions in group 11[X-M-PH<inf>3</inf>]<inf>n</inf> (n = 2-3) complex halides (M = Cu, Ag, Au; X = Cl, Br, I) from density functional theory. Chemical Physics Letters. 462(4-6), 222-228
[Journal article]Authored by: Schwerdtfeger, P.
Assadollahzadeh, B., Thierfelder, C., & Schwerdtfeger, P. (2008). From clusters to the solid state: Global minimum structures for cesium clusters Cs<inf>n</inf> (n=2-20, ∞) and their electronic properties. Physical Review B - Condensed Matter and Materials Physics. 78(24)
[Journal article]Authored by: Schwerdtfeger, P.
Thierfelder, C., Assadollahzadeh, B., Schwerdtfeger, P., Schäfer, S., & Schäfer, R. (2008). Relativistic and electron correlation effects in static dipole polarizabilities for the group-14 elements from carbon to element Z=114: Theory and experiment. Physical Review A - Atomic, Molecular, and Optical Physics. 78(5)
[Journal article]Authored by: Schwerdtfeger, P.
Figgen, D., & Schwerdtfeger, P. (2008). SeOClI: A promising candidate for the detection of parity violation in chiral molecules. Physical Review A - Atomic, Molecular, and Optical Physics. 78(1)
[Journal article]Authored by: Schwerdtfeger, P.
Vest, B., Varga, Z., Hargittai, M., Hermann, A., & Schwerdtfeger, P. (2008). The elusive structure of CrCl<inf>2</inf> - A combined computational and gas-phase electron-diffraction study. Chemistry - A European Journal. 14(17), 5130-5143
[Journal article]Authored by: Schwerdtfeger, P.
Hermann, A., & Schwerdtfeger, P. (2008). Ground-state properties of crystalline Ice from periodic Hartree-Fock calculations and a coupled-cluster-based many-body decomposition of the correlation energy. Physical Review Letters. 101(18)
[Journal article]Authored by: Schwerdtfeger, P.
Hermann, A., Schmidt, WG., & Schwerdtfeger, P. (2008). Resolving the optical spectrum of water: Coordination and electrostatic effects. Physical Review Letters. 100(20)
[Journal article]Authored by: Schwerdtfeger, P.
Thierfelder, C., Schwerdtfeger, P., Heßberger, FP., & Hofmann, S. (2008). Dirac-Hartree-Fock studies of X-ray transitions in meitnerium. European Physical Journal A. 36(2), 227-231
[Journal article]Authored by: Schwerdtfeger, P.
Hermann, A., Schwerdtfeger, P., & Schmidt, WG. (2008). Theoretical study of the localization of excess electrons at the surface of ice. Journal of Physics Condensed Matter. 20(22)
[Journal article]Authored by: Schwerdtfeger, P.
Schwerdtfeger, P., Lein, M., Krawczyk, RP., & Jacob, CR. (2008). The adsorption of CO on charged and neutral Au and Au2: A comparison between wave-function based and density functional theory. Journal of Chemical Physics. 128(12)
[Journal article]Authored by: Schwerdtfeger, P.
Assadollahzadeh, B., Bunker, PR., & Schwerdtfeger, P. (2008). The low lying isomers of the copper nonamer cluster, Cu9. Chemical Physics Letters. 451(4-6), 262-269
[Journal article]Authored by: Schwerdtfeger, P.
Schwerdtfeger, P. (2007). Relativistic effects in Superheavy Elements. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 234,
[Journal article]Authored by: Schwerdtfeger, P.
Lim, IS., Botschwina, P., Oswald, R., Barone, V., Stoll, H., & Schwerdtfeger, P. (2007). Calculated spectroscopic and electric properties of the alkali metal-ammonia complexes from Kn -N H3 to Frn -N H3 (n=0,+1). Journal of Chemical Physics. 127(10)
[Journal article]Authored by: Schwerdtfeger, P.
Goll, E., Stoll, H., Thierfelder, C., & Schwerdtfeger, P. (2007). Improved dipole moments by combining short-range gradient-corrected density-functional theory with long-range wave-function methods. Physical Review A - Atomic, Molecular, and Optical Physics. 76(3)
[Journal article]Authored by: Schwerdtfeger, P.
Thierfelder, C., Schwerdtfeger, P., & Saue, T. (2007). Cu63 and Au197 nuclear quadrupole moments from four-component relativistic density-functional calculations using correct long-range exchange. Physical Review A - Atomic, Molecular, and Optical Physics. 76(3)
[Journal article]Authored by: Schwerdtfeger, P.
Lein, M., Hammerl, A., Hermann, HL., & Schwerdtfeger, P. (2007). Theoretical investigations into trioxo group 7 compounds LRO<inf>3</inf> with perfluorated ligands. Polyhedron. 26(2), 486-492
[Journal article]Authored by: Schwerdtfeger, P.
Schwerdtfeger, P. (2007). Back to the basics. Chemistry in New Zealand. (2), 50-52
[Journal article]Authored by: Schwerdtfeger, P.
Hermann, A., Lein, M., & Schwerdtfeger, P. (2007). The search for the species with the highest coordination number. Angewandte Chemie - International Edition. 46(14), 2444-2447
[Journal article]Authored by: Schwerdtfeger, P.
Heislbetz, S., Schwerdtfeger, P., & Rauhut, G. (2007). Vibrational spectra obtained from high quality potential energy surfaces spanned by low level normal coordinates: Application to CHFClI and CDFClI. Molecular Physics. 105(10), 1385-1394
[Journal article]Authored by: Schwerdtfeger, P.
Gaston, N., Opahle, I., Gäggeler, HW., & Schwerdtfeger, P. (2007). Is eka-mercury (element 112) a group 12 metal?. Angewandte Chemie - International Edition. 46(10), 1663-1666
[Journal article]Authored by: Schwerdtfeger, P.
Moyano, GE., Schwerdtfeger, P., & Rosciszewski, K. (2007). Lattice dynamics for fcc rare gas solids Ne, Ar, and Kr from ab initio potentials. Physical Review B - Condensed Matter and Materials Physics. 75(2)
[Journal article]Authored by: Schwerdtfeger, P.
Hermann, A., Krawczyk, RP., Lein, M., Schwerdtfeger, P., Hamilton, IP., & Stewart, JJP. (2007). Convergence of the many-body expansion of interaction potentials: From van der Waals to covalent and metallic systems. Physical Review A - Atomic, Molecular, and Optical Physics. 76(1)
[Journal article]Authored by: Schwerdtfeger, P.
Jacob, CR., Visscher, L., Thierfelder, C., & Schwerdtfeger, P. (2007). Nuclear quadrupole moment of La139 from relativistic electronic structure calculations of the electric field gradients in LaF, LaCl, LaBr, and LaI. Journal of Chemical Physics. 127(20)
[Journal article]Authored by: Schwerdtfeger, P.
Schäfer, S., Mehring, M., Schäfer, R., & Schwerdtfeger, P. (2007). Polarizabilities of Ba and Ba2: Comparison of molecular beam experiments with relativistic quantum chemistry. Physical Review A - Atomic, Molecular, and Optical Physics. 76(5)
[Journal article]Authored by: Schwerdtfeger, P.
Schwerdtfeger, P. (2006). INOR 584-The quest for absolute chirality. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 232,
[Journal article]Authored by: Schwerdtfeger, P.
Krawczyk, RP., Hammerl, A., & Schwerdtfeger, P. (2006). Coinage metal halide clusters: From two-dimensional ring to three-dimensional solid-state-like structures. ChemPhysChem. 7(11), 2286-2289
[Journal article]Authored by: Schwerdtfeger, P.
Schwerdtfeger, P., & Thierfelder, C. (2006). Relativistic quantum chemistry: A historical overview. Trends and Perspectives in Modern Computational Science. 6, 453-460
[Journal article]Authored by: Schwerdtfeger, P.
Bast, R., Schwerdtfeger, P., & Saue, T. (2006). Parity nonconservation contribution to the nuclear magnetic resonance shielding constants of chiral molecules: A four-component relativistic study. Journal of Chemical Physics. 125(6)
[Journal article]Authored by: Schwerdtfeger, P.
Rauhut, G., Barone, V., & Schwerdtfeger, P. (2006). Vibrational analyses for CHFCIBr and CDFCIBr based on high level ab initio calculations. Journal of Chemical Physics. 125(5)
[Journal article]Authored by: Schwerdtfeger, P.
Hermann, A., Vest, B., & Schwerdtfeger, P. (2006). Density functional study of α-Cr Cl2: Structural, electronic, and magnetic properties. Physical Review B - Condensed Matter and Materials Physics. 74(22)
[Journal article]Authored by: Schwerdtfeger, P.
Gaston, N., & Schwerdtfeger, P. (2006). From the van der Waals dimer to the solid state of mercury with relativistic ab initio and density functional theory. Physical Review B - Condensed Matter and Materials Physics. 74(2)
[Journal article]Authored by: Schwerdtfeger, P.
Gaston, N., Paulus, B., Rosciszewski, K., Schwerdtfeger, P., & Stoll, H. (2006). Lattice structure of mercury: Influence of electronic correlation. Physical Review B - Condensed Matter and Materials Physics. 74(9)
[Journal article]Authored by: Schwerdtfeger, P.
Gaston, N., Schwerdtfeger, P., & Von Issendorff, B. (2006). Photoabsorption spectra of cationic mercury clusters. Physical Review A - Atomic, Molecular, and Optical Physics. 74(4)
[Journal article]Authored by: Schwerdtfeger, P.
Schwerdtfeger, P., Gaston, N., Krawczyk, RP., Tonner, R., & Moyano, GE. (2006). Extension of the Lennard-Jones potential: Theoretical investigations into rare-gas clusters and crystal lattices of He, Ne, Ar, and Kr using many-body interaction expansions. Physical Review B - Condensed Matter and Materials Physics. 73(6)
[Journal article]Authored by: Schwerdtfeger, P.
Gaston, N., Schwerdtfeger, P., Saue, T., & Greif, J. (2006). The frequency-dependent dipole polarizability of the mercury dimer from four-component relativistic density-functional theory. Journal of Chemical Physics. 124(4)
[Journal article]Authored by: Schwerdtfeger, P.
Lim, IS., Stoll, H., & Schwerdtfeger, P. (2006). Relativistic small-core energy-consistent pseudopotentials for the alkaline-earth elements from Ca to Ra. Journal of Chemical Physics. 124(3)
[Journal article]Authored by: Schwerdtfeger, P.
Thierfelder, C., Hermann, A., Schwerdtfeger, P., & Schmidt, WG. (2006). Strongly bonded water monomers on the ice Ih basal plane: Density-functional calculations. Physical Review B - Condensed Matter and Materials Physics. 74(4)
[Journal article]Authored by: Schwerdtfeger, P.
Crassous, J., Chardonnet, C., Saue, T., & Schwerdtfeger, P. (2005). Recent experimental and theoretical developments towards the observation of parity violation (PV) effects in molecules by spectroscopy. Organic and Biomolecular Chemistry. 3(12), 2218-2224
[Journal article]Authored by: Schwerdtfeger, P.
Söhnel, T., Hermann, H., & Schwerdtfeger, P. (2005). Solid state density functional calculations for the group 11 monohalides. Journal of Physical Chemistry B. 109(1), 526-531
[Journal article]Authored by: Schwerdtfeger, P.
Schwerdtfeger, P., Saue, T., Van Stralen, JNP., & Visscher, L. (2005). Relativistic second-order many-body and density-functional theory for the parity-violation contribution to the C-F stretching mode in CHFClBr. Physical Review A - Atomic, Molecular, and Optical Physics. 71(1)
[Journal article]Authored by: Schwerdtfeger, P.
Schwerdtfeger, P., Bast, R., Gerry, MCL., Jacob, CR., Jansen, M., Kellö, V., . . . Wagner, FE. (2005). The quadrupole moment of the 3 2+ nuclear ground state of Au197 from electric field gradient relativistic coupled cluster and density-functional theory of small molecules and the solid state. Journal of Chemical Physics. 122(12)
[Journal article]Authored by: Schwerdtfeger, P.
Nielson, AJ., Shen, C., Schwerdtfeger, P., & Waters, JM. (2005). Synthesis, structure, coordination expansion and theoretical modelling of dichlorobis(phenoxo) titanium(IV) complexes. European Journal of Inorganic Chemistry. (7), 1343-1352
[Journal article]Authored by: Schwerdtfeger, P., Waters, J.
Bennett, MA., Bhargava, SK., Boas, JF., Boeré, RT., Bond, AM., Edwards, AJ., . . . Schwerdtfeger, P. (2005). Electrochemically informed synthesis and characterization of salts of the [Pt<inf>2</inf>(μ-κAs,κC-C<inf>6</inf>H<inf>3</inf>-5-Me-2- AsPh<inf>2</inf>)<inf>4</inf>]<sup>+</sup> lantern complex containing a Pt-Pt bond of order 1/2. Inorganic Chemistry. 44(7), 2472-2482
[Journal article]Authored by: Schwerdtfeger, P.
Lim, IS., Schwerdtfeger, P., Metz, B., & Stoll, H. (2005). All-electron and relativistic pseudopotential studies for the group 1 element polarizabilities from K to element 119. Journal of Chemical Physics. 122(10)
[Journal article]Authored by: Schwerdtfeger, P.
Anton, J., Fricke, B., & Schwerdtfeger, P. (2005). Non-collinear and collinear four-component relativistic molecular density functional calculations. Chemical Physics. 311(1-2 SPEC.ISS.), 97-103
[Journal article]Authored by: Schwerdtfeger, P.
Lim, IS., Schwerdtfeger, P., Söhnel, T., & Stoll, H. (2005). Ground-state properties and static dipole polarizabilities of the alkali dimers from K <inf>2</inf><sup>n</sup> to Fr <inf>2</inf><sup>n</sup> (n=0,+1) from scalar relativistic pseudopotential coupled cluster and density functional studies. Journal of Chemical Physics. 122(13)
[Journal article]Authored by: Schwerdtfeger, P.
Hammerl, A., Welch, BJ., & Schwerdtfeger, P. (2004). F<inf>2</inf>Al(μ-η<sup>2</sup>:η<sup>2</sup>-O <inf>2</inf>)AlF<inf>2</inf>: An Unusual, Stable Aluminum Peroxo Compound. Inorganic Chemistry. 43(4), 1436-1440
[Journal article]Authored by: Schwerdtfeger, P.
Schwerdtfeger, P., Krawczyk, RP., Hammerl, A., & Brown, R. (2004). A comparison of structure and stability between the group 11 halide tetramers M<inf>4</inf>X<inf>4</inf> (M = Cu, Ag, or Au; X = F, Cl, Br, or I) and the group 11 chloride and bromide phosphanes (XMPH<inf>3</inf>)<inf>4</inf>. Inorganic Chemistry. 43(21), 6707-6716
[Journal article]Authored by: Schwerdtfeger, P.
Schwerdtfeger, P., Kühn, A., Bast, R., Laerdahl, JK., Faglioni, F., & Lazzeretti, P. (2004). The vibrational spectrum of camphor from ab initio and density functional theory and parity violation in the C-C*-CO bending mode. Chemical Physics Letters. 383(5-6), 496-501
[Journal article]Authored by: Schwerdtfeger, P.
Schwerdtfeger, P., & Bast, R. (2004). Large Parity Violation Effects in the Vibrational Spectrum of Organometallic Compounds. Journal of the American Chemical Society. 126(6), 1652-1653
[Journal article]Authored by: Schwerdtfeger, P.
Paulus, B., Rosciszewski, K., Gaston, N., Schwerdtfeger, P., & Stoll, H. (2004). Convergence of the ab initio many-body expansion for the cohesive energy of solid mercury [30]. Physical Review B - Condensed Matter and Materials Physics. 70(16), 1-9
[Journal article]Authored by: Schwerdtfeger, P.
Lim, IS., & Schwerdtfeger, P. (2004). Four-component and scalar relativistic Douglas-Kroll calculations for static dipole polarizabilities of the alkaline-earth-metal elements and their ions from Ca<sup>n</sup> to Ra<sup>n</sup> (n=0,+1,+2). Physical Review A - Atomic, Molecular, and Optical Physics. 70(6)
[Journal article]Authored by: Schwerdtfeger, P.
Hammerl, A., Klapötke, TM., & Schwerdtfeger, P. (2003). Azolylpentazoles as High-Energy Materials: A Computational Study. Chemistry - A European Journal. 9(22), 5511-5519
[Journal article]Authored by: Schwerdtfeger, P.
Sullivan, R., Pyda, M., Pak, J., Wunderlich, B., Thompson, JR., Pagni, R., . . . Compton, R. (2003). Search for electroweak interactions in amino acid crystals. II. The Salam hypothesis. Journal of Physical Chemistry A. 107(34), 6674-6680
[Journal article]Authored by: Schwerdtfeger, P.
Wesendrup, R., Laerdahl, JK., Compton, RN., & Schwerdtfeger, P. (2003). Biomolecular homochirality and electroweak interactions. I. The Yamagata hypothesis. Journal of Physical Chemistry A. 107(34), 6668-6673
[Journal article]Authored by: Schwerdtfeger, P.
Bast, R., & Schwerdtfeger, P. (2003). The accuracy of density functionals for electric field gradients. Test calculations for ScX, CuX and GaX (X=F, Cl, Br, I, H and Li). Journal of Chemical Physics. 119(12), 5988-5994
[Journal article]Authored by: Schwerdtfeger, P.
Bast, R., & Schwerdtfeger, P. (2003). Parity-violation effects in the C-F stretching mode of heavy-atom methyl fluorides. Physical Review Letters. 91(2)
[Journal article]Authored by: Schwerdtfeger, P.
Schwerdtfeger, P. (2003). Gold goes nano - From small clusters to low-dimensional assemblies. Angewandte Chemie - International Edition. 42(17), 1892-1895
[Journal article]Authored by: Schwerdtfeger, P.
Hermann, HL., Schwerdtfeger, P., Mohr, F., & Bhargava, SK. (2003). Unusual strong ortho effects in the rearrangement of binuclear gold(I) complexes. Organometallics. 22(12), 2373-2377
[Journal article]Authored by: Schwerdtfeger, P.
Schwerdtfeger, P., Gierlich, J., & Bollwein, T. (2003). Large parity-violation effects in heavy-metal-containing chiral compounds. Angewandte Chemie - International Edition. 42(11), 1293-1296
[Journal article]Authored by: Schwerdtfeger, P.
Schröder, D., Brown, R., Schwerdtfeger, P., Wang, XB., Yang, X., Wang, LS., . . . Schwarz, H. (2003). Gold dichloride and gold dibromide with gold atoms in three different oxidation states. Angewandte Chemie - International Edition. 42(3), 311-314
[Journal article]Authored by: Schwerdtfeger, P.
Schwerdtfeger, P., Hermann, HL., & Schmidbaur, H. (2003). Stability of the gold(I)-phosphine bond. A comparison with other group 11 elements. Inorganic Chemistry. 42(4), 1334-1342
[Journal article]Authored by: Schwerdtfeger, P.
Hargittai, M., Schwerdtfeger, P., Réffy, B., & Brown, R. (2003). The molecular structure of different species of cuprous chloride from gas-phase electron diffraction and quantum chemical calculations. Chemistry - A European Journal. 9(1), 327-333
[Journal article]Authored by: Schwerdtfeger, P.
Schwerdtfeger, P., Laerdahl, JK., & Chardonnet, C. (2002). Calculation of parity-violation effects for the C-F stretching mode of chiral methyl fluorides. Physical Review A. Atomic, Molecular, and Optical Physics. 65(4), 425081-425087
[Journal article]Authored by: Schwerdtfeger, P.
Schwerdtfeger, P. (2002). Relativistic effects in properties of gold. Heteroatom Chemistry. 13(6 SPEC.), 578-584
[Journal article]Authored by: Schwerdtfeger, P.
Gaston, N., Schwerdtfeger, P., & Nazarewicz, W. (2002). Ionization potentials of internal conversion electrons for the superheavy elements 112, 114, 116, and 118. Physical Review A - Atomic, Molecular, and Optical Physics. 66(6), 625051-6250510
[Journal article]Authored by: Schwerdtfeger, P.
Bollwein, T., Brothers, PJ., Hermann, HL., & Schwerdtfeger, P. (2002). Theoretical investigations into transition metal-group 13 element bonding: Comparison between ruthenium porphyrin and ruthenium carbonyl diyl compounds. Organometallics. 21(24), 5236-5242
[Journal article]Authored by: Schwerdtfeger, P.
Wesendrup, R., Moyano, GE., Pernpointner, M., & Schwerdtfeger, P. (2002). Geometry optimization of triply charged yttrium-doped helium clusters: He<inf>n</inf>Y<sup>3+</sup>. Journal of Chemical Physics. 117(16), 7506-7511
[Journal article]Authored by: Schwerdtfeger, P.
Moyano, GE., Wesendrup, R., Söhnel, T., & Schwerdtfeger, P. (2002). Properties of small- to medium-sized mercury clusters from combined ab initio, density-functional, and simulated-annealing study. Physical Review Letters. 89(10), 1034011-1034014
[Journal article]Authored by: Schwerdtfeger, P.
Schwerdtfeger, P., Wesendrup, R., Moyano, GE., Sadlej, AJ., Greif, J., & Hensel, F. (2002). The potential energy curve and dipole polarizability tensor of mercury dimer (vol 115, pg 7401, 2001). JOURNAL OF CHEMICAL PHYSICS. 117(14), 6881-6881
[Journal article]Authored by: Schwerdtfeger, P.
Pelzer, S., Wichmann, K., Wesendrup, R., & Schwerdtfeger, P. (2002). Trends in inversion barriers IV. The group 15 analogous of pyrrole. Journal of Physical Chemistry A. 106(26), 6387-6394
[Journal article]Authored by: Schwerdtfeger, P.
Brown, JR., Schwerdtfeger, P., Schröder, D., & Schwarz, H. (2002). Experimental and theoretical studies of diatomic gold halides. Journal of the American Society for Mass Spectrometry. 13(5), 485-492
[Journal article]Authored by: Schwerdtfeger, P.
Autschbach, J., Siekierski, S., Seth, M., Schwerdtfeger, P., & Schwarz, WHE. (2002). Dependence of relativistic effects on electronic configuration in the neutral atoms of d- and f-block elements. Journal of Computational Chemistry. 23(8), 804-813
[Journal article]Authored by: Schwerdtfeger, P.
Lim, IS., Laerdahl, JK., & Schwerdtfeger, P. (2002). Fully relativistic coupled-cluster static dipole polarizabilities of the positively charged alkali ions from Li<sup>+</sup> to 119<sup>+</sup>. Journal of Chemical Physics. 116(1), 172-178
[Journal article]Authored by: Schwerdtfeger, P.
Rissler, J., Bässler, H., Gebhard, F., & Schwerdtfeger, P. (2001). Excited states of ladder-type poly-p-phenylene oligomers. Physical Review B - Condensed Matter and Materials Physics. 64(4), 451221-4512211
[Journal article]Authored by: Schwerdtfeger, P.
Martínez-Pinedo, G., Schwerdtfeger, P., Caurier, E., Langanke, K., Nazarewicz, W., & Söhnel, T. (2001). Nuclear quadrupole moment of <sup>57</sup>Fe from microscopic nuclear and atomic calculations. Physical Review Letters. 87(6), 627011-627014
[Journal article]Authored by: Schwerdtfeger, P.
Thyssen, J., Schwerdtfeger, P., Bender, M., Nazarewicz, W., & Semmes, PB. (2001). Quadrupole and hexadecapole couplings for <sup>127</sup>I in Li<sup>127</sup>I. Physical Review A - Atomic, Molecular, and Optical Physics. 63(2), 022505-022501
[Journal article]Authored by: Schwerdtfeger, P.
Hargittai, M., Schultz, G., Schwerdtfeger, P., & Seth, M. (2001). The structure of gaseous carbon tetraiodide from electron diffraction and all carbon iodides, CI<inf>n</inf> (n = 1-4), and their dimers, C<inf>2</inf>I<inf>2n</inf> (n = 1-3) from high-level computation. Any other carbon-iodide species in the vapor?. Structural Chemistry. 12(5), 377-391
[Journal article]Authored by: Schwerdtfeger, P.
Hoffmann, RW., Müller, M., Menzel, K., Gschwind, R., Schwerdtfeger, P., Malkina, OL., . . . Malkin, VG. (2001). Reaction of iodoform and isopropyl grignard reagent revisited. Organometallics. 20(25), 5310-5313
[Journal article]Authored by: Schwerdtfeger, P.
Söhnel, T., Hermann, H., & Schwerdtfeger, P. (2001). Towards the understanding of solid-state structures: From cubic to chainlike arrangements in group 11 halides. Angewandte Chemie - International Edition. 40(23), 4382-4385
[Journal article]Authored by: Schwerdtfeger, P.
Hermann, HL., Boche, G., & Schwerdtfeger, P. (2001). Metallophilic interactions in closed-shell copper(I) compounds - A theoretical study. Chemistry - A European Journal. 7(24), 5333-5342
[Journal article]Authored by: Schwerdtfeger, P.
Schwerdtfeger, P., Söhnel, T., Pernpointner, M., Laerdahl, JK., & Wagner, FE. (2001). Comparison of ab initio and density functional calculations of electric field gradients: The <sup>57</sup>Fe nuclear quadrupole moment from Mössbauer data. Journal of Chemical Physics. 115(13), 5913-5924
[Journal article]Authored by: Schwerdtfeger, P.
Dolg, M., Stoll, H., Seth, M., & Schwerdtfeger, P. (2001). On the performance of energy-consistent spin-orbit pseudopotentials: (111)H revisited. Chemical Physics Letters. 345(5-6), 490-496
[Journal article]Authored by: Schwerdtfeger, P.
Schwerdtfeger, P., Wesendrup, R., Moyano, GE., Sadlej, AJ., Greif, J., & Hensel, F. (2001). The potential energy curve and dipole polarizability tensor of mercury dimer. Journal of Chemical Physics. 115(16), 7401-7412
[Journal article]Authored by: Schwerdtfeger, P.
Söhnel, T., Brown, R., Kloo, L., & Schwerdtfeger, P. (2001). The stability of gold iodides in the gas phase and the solid state. Chemistry - A European Journal. 7(14), 3167-3173
[Journal article]Authored by: Schwerdtfeger, P.
Rissler, J., Bassler, H., Gebhard, F., & Schwerdtfeger, P. (2001). Excited states of ladder-type poly-p-phenylene oligomers. PHYSICAL REVIEW B. 64(4),
[Journal article]Authored by: Schwerdtfeger, P.
Martinez-Pinedo, G., Schwerdtfeger, P., Caurier, E., Langanke, K., Nazarewicz, W., & Sohnel, T. (2001). Nuclear quadrupole moment of Fe-57 from microscopic nuclear and atomic calculations. PHYSICAL REVIEW LETTERS. 87(6),
[Journal article]Authored by: Schwerdtfeger, P.
Wesendrup, R., & Schwerdtfeger, P. (2001). Structure and electron affinity of platinum fluorides. Inorganic Chemistry. 40(14), 3351-3354
[Journal article]Authored by: Schwerdtfeger, P.
Pernpointner, M., & Schwerdtfeger, P. (2001). Spin-orbit effects in electric field gradients of alkali metal atoms. Journal of Physics B: Atomic, Molecular and Optical Physics. 34(4), 659-670
[Journal article]Authored by: Schwerdtfeger, P.
Wang, XB., Wang, LS., Brown, R., Schwerdtfeger, P., Schröder, D., & Schwarz, H. (2001). The electronic structure of CuCl<inf>2</inf> and CuBr<inf>2</inf> from anion photoelectron spectroscopy and ab initio calculations. Journal of Chemical Physics. 114(17), 7388-7395
[Journal article]Authored by: Schwerdtfeger, P.
Laerdahl, JK., Wesendrup, R., & Schwerdtfeger, P. (2000). D- or L-alanine: That is the question. ChemPhysChem. 1(1), 60-62
[Journal article]Authored by: Schwerdtfeger, P.
Schröder, D., Brown, R., Schwerdtfeger, P., & Schwarz, H. (2000). Kinetics of radiative/termolecular associations in the low pressure regime: Reactions of bare Au<sup>+</sup> with benzene. International Journal of Mass Spectrometry. 203(1-3), 155-163
[Journal article]Authored by: Schwerdtfeger, P.
Schwerdtfeger, P. (2000). The accuracy of the pseudopotential approximation. III. A comparison between pseudopotential and all-electron methods for Au and AuH. Journal of Chemical Physics. 113(17), 7110-7118
[Journal article]Authored by: Schwerdtfeger, P.
Thyssen, J., Laerdahl, JK., & Schwerdtfeger, P. (2000). Fully relativistic coupled cluster treatment for parity-violating energy differences in molecules. Physical Review Letters. 85(15), 3105-3108
[Journal article]Authored by: Schwerdtfeger, P.
Wesendrup, R., Kloo, L., & Schwerdtfeger, P. (2000). Ab initio spectroscopic properties for HgT1<sup>+</sup>. International Journal of Mass Spectrometry. 201(1-3), 17-21
[Journal article]Authored by: Schwerdtfeger, P.
Wesendrup, R., Hunt, T., & Schwerdtfeger, P. (2000). Relativistic coupled cluster calculations for neutral and singly charged Au<inf>3</inf> clusters. Journal of Chemical Physics. 112(21), 9356-9362
[Journal article]Authored by: Schwerdtfeger, P.
Laerdahl, JK., Schwerdtfeger, P., & Quiney, HM. (2000). Theoretical Analysis of Parity-Violating Energy Differences between the Enantiomers of Chiral Molecules. Physical Review Letters. 84(17), 3811-3814
[Journal article]Authored by: Schwerdtfeger, P.
Seth, M., & Schwerdtfeger, P. (2000). A comparison of relativistic and electron correlation effects for (111)F, (111)H and (111)Li. Chemical Physics Letters. 318(4-5), 314-318
[Journal article]Authored by: Schwerdtfeger, P.
Wesendrup, R., & Schwerdtfeger, P. (2000). Extremely strong s<sup>2</sup>-s<sup>2</sup> closed-shell interactions. Angewandte Chemie - International Edition. 39(5), 907-910
[Journal article]Authored by: Schwerdtfeger, P.
Pernpointner, M., & Schwerdtfeger, P. (2000). Extension of the PCNQM model for the calculation of electric field gradient tensors in asymmetric molecules. The carbon electric field gradient in CH<inf>3</inf>CHFCl. Chemical Physics Letters. 316(1-2), 141-145
[Journal article]Authored by: Schwerdtfeger, P.
Schwerdtfeger, P., & Schmidbaur, H. (2000). The distorted structure of [Au(GeCl<inf>3</inf>)<inf>3</inf>]<sup>2-</sup>. Zeitschrift fur Anorganische und Allgemeine Chemie. 626(2), 374-380
[Journal article]Authored by: Schwerdtfeger, P.
Nielson, AJ., Schwerdtfeger, P., & Waters, JM. (2000). Trichloro monophenoxide complexes of titanium(iv). Journal of the Chemical Society, Dalton Transactions. (4), 529-537
[Journal article]Authored by: Schwerdtfeger, P.
Kellö, V., Pyykkö, P., Sadlej, AJ., Schwerdtfeger, P., & Thyssen, J. (2000). The nuclear quadrupole moment of <sup>91</sup>Zr from molecular data for ZrO and ZrS. Chemical Physics Letters. 318(1-3), 222-231
[Journal article]Authored by: Schwerdtfeger, P.
Lim, IS., Laerdahl, JK., & Schwerdtfeger, P. (2000). The static electric dipole polarizability of Rb<sup>+</sup>. Journal of Physics B: Atomic, Molecular and Optical Physics. 33(3)
[Journal article]Authored by: Schwerdtfeger, P.
Pernpointner, M., Schwerdtfeger, P., & Hess, BA. (2000). Accurate Electric Field Gradients for the Coinage Metal Chlorides Using the PCNQM Method. International Journal of Quantum Chemistry. 76(3), 371-384
[Journal article]Authored by: Schwerdtfeger, P.
Lahamer, AS., Mahurin, SM., Compton, RN., House, D., Laerdahl, JK., Lein, M., . . . Schwerdtfeger, P. (2000). Search for a parity-violating energy difference between enantiomers of a chiral iron complex. Physical Review Letters. 85(21), 4470-4473
[Journal article]Authored by: Schwerdtfeger, P.
Wesendrup, R., Pernpointner, M., & Schwerdtfeger, P. (1999). Coulomb-stable triply charged diatomic: HeY3+. PHYSICAL REVIEW A. 60(5), R3347-R3349
[Journal article]Authored by: Schwerdtfeger, P.
Laerdahl, JK., & Schwerdtfeger, P. (1999). Fully relativistic ab initio calculations of the energies of chiral molecules including parity-violating weak interactions. Physical Review A - Atomic, Molecular, and Optical Physics. 60(6), 4439-4453
[Journal article]Authored by: Schwerdtfeger, P.
Seth, M., Schwerdtfeger, P., & Fægri, K. (1999). The chemistry of superheavy elements. III. Theoretical studies on element 113 compounds. Journal of Chemical Physics. 111(14), 6422-6433
[Journal article]Authored by: Schwerdtfeger, P.
Lim, IS., Pernpointner, M., Seth, M., Laerdahl, JK., Schwerdtfeger, P., Neogrady, P., . . . Urban, M. (1999). Relativistic coupled-cluster static dipole polarizabilities of the alkali metals from Li to element 119. Physical Review A - Atomic, Molecular, and Optical Physics. 60(4), 2822-2828
[Journal article]Authored by: Schwerdtfeger, P.
Schwerdtfeger, P., Pernpointner, M., & Laerdahl, JK. (1999). The accuracy of current density functionals for the calculation of electric field gradients: A comparison with ab initio methods for HCl and CuCl. Journal of Chemical Physics. 111(8), 3357-3364
[Journal article]Authored by: Schwerdtfeger, P.
Wesendrup, R., Laerdahl, JK., & Schwerdtfeger, P. (1999). Relativistic effects in gold chemistry. VI. Coupled cluster calculations for the isoelectronic series AuPt<sup>-</sup>, Au<inf>2</inf>, and AuHg<sup>+</sup>. Journal of Chemical Physics. 110(19), 9457-9462
[Journal article]Authored by: Schwerdtfeger, P.
Seth, M., Pernpointner, M., Bowmaker, GA., & Schwerdtfeger, P. (1999). Vibrational—rotational dependence of molecular properties. Electric field gradients for HCl, LiCl, NaCl and KCl. Molecular Physics. 96(12), 1767-1780
[Journal article]Authored by: Schwerdtfeger, P.
Ulvenlund, S., Rosdahl, J., Fischer, A., Schwerdtfeger, P., & Kloo, L. (1999). Hard acid and soft base stabilisation of di- and trimercury cations in benzene solution - A spectroscopic, X-ray scattering, and quantum chemical study. European Journal of Inorganic Chemistry. (4), 633-642
[Journal article]Authored by: Schwerdtfeger, P.
Hübler, K., & Schwerdtfeger, P. (1999). Theoretical studies of NMR chemical shifts and vibrational frequencies in λ<sup>3</sup>-phosphaalkynes P≡C-R 1. Inorganic Chemistry. 38(1), 157-164
[Journal article]Authored by: Schwerdtfeger, P.
Schulze, V., Brönstrup, M., Böhm, VPW., Schwerdtfeger, P., Schimeczek, M., & Hoffmann, RW. (1998). α-Iodoalkyl-iodine-ate complexes as observable intermediates in the iodine-magnesium exchange reaction. Angewandte Chemie - International Edition. 37(6), 824-826
[Journal article]Authored by: Schwerdtfeger, P.
Seth, M., Faegri, K., & Schwerdtfeger, P. (1998). The stability of the oxidation state +4 in group 14 compounds from carbon to element 114. Angewandte Chemie - International Edition. 37(18), 2493-2496
[Journal article]Authored by: Schwerdtfeger, P.
Pernpointner, M., & Schwerdtfeger, P. (1998). Accurate nuclear quadrupole moments of the gallium isotopes <sup>69</sup> Ga and <sup>71</sup> Ga within the PCNQM model. Chemical Physics Letters. 295(4), 347-353
[Journal article]Authored by: Schwerdtfeger, P.
Schwerdtfeger, P., Bruce, AE., & Bruce, MRM. (1998). Theoretical studies on the photochemistry of the cis-to-trans conversion in dinuclear gold halide bis(diphenylphosphino)ethylene complexes. Journal of the American Chemical Society. 120(26), 6587-6597
[Journal article]Authored by: Schwerdtfeger, P.
Seth, M., Cooke, F., Schwerdtfeger, P., Heully, JL., & Pelissier, M. (1998). The chemistry of the superheavy elements. II. the stability of high oxidation states in group 11 elements: Relativistic coupled cluster calculations for the di-, tetra- and hexafluoro metallates of Cu, Ag, Au, and element 111. Journal of Chemical Physics. 109(10), 3935-3943
[Journal article]Authored by: Schwerdtfeger, P.
Pernpointner, M., Schwerdtfeger, P., & Hess, BA. (1998). The nuclear quadrupole moment of <sup>133</sup>Cs: Accurate relativistic coupled cluster calculations for CsF within the point-charge model for nuclear quadrupole moments. Journal of Chemical Physics. 108(16), 6739-6747
[Journal article]Authored by: Schwerdtfeger, P.
Pernpointner, M., Seth, M., & Schwerdtfeger, P. (1998). A point-charge model for the nuclear quadrupole moment: Coupled-cluster, Dirac-Fock, Douglas-Kroll, and nonrelativistic Hartree-Fock calculations for the Cu and F electric field gradients in CuF. Journal of Chemical Physics. 108(16), 6722-6738
[Journal article]Authored by: Schwerdtfeger, P.
Schulze, V., Bronstrup, M., Bohm, VPW., Schwerdtfeger, P., Schimeczek, M., & Hoffmann, RW. (1998). alpha-Iodoalkyl-iodine ate complexes as observable intermediates in the iodine magnesium exchange reaction. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION. 37(6), 824-826
[Journal article]Authored by: Schwerdtfeger, P.
Hunt, PA., Fischer, T., & Schwerdtfeger, P. (1997). Trends in Inversion Barriers of Group 15 Compounds. 3. Are Fluorinated Pyridone Derivatives Planar or Nonplanar?. Journal of Organic Chemistry. 62(23), 8063-8070
[Journal article]Authored by: Schwerdtfeger, P.
Hübler, K., Hunt, PA., Maddock, SM., Rickard, CEF., Roper, WR., Salter, DM., . . . Wright, LJ. (1997). Examination of metal-silicon bonding through structural and theoretical studies of an isostructural set of five-coordinate silyl complexes, Os(SiR<inf>3</inf>)Cl(CO)(PPh<inf>3</inf>)<inf>2</inf> (R = F, Cl, OH, Me). Organometallics. 16(23), 5076-5083
[Journal article]Authored by: Schwerdtfeger, P.
Nielson, AJ., Hunt, PA., Rickard, CEF., & Schwerdtfeger, P. (1997). d<sup>2</sup> Complexes of tungsten containing p-toluonitrile as a four- or two-electron donor and oxidative addition giving the two-electron donor acylimido ligand NCOC<inf>6</inf>H<inf>4</inf>Me-4. Journal of the Chemical Society - Dalton Transactions. (18), 3311-3317
[Journal article]Authored by: Schwerdtfeger, P.
Hübler, K., Hübler, U., Roper, WR., Schwerdtfeger, P., & Wright, LJ. (1997). The nature of the metal-silicon bond in [M(SiR<inf>3</inf>)H<inf>3</inf>(PPH<inf>3</inf>)<inf>3</inf>](M = Ru, Os) and the crystal structure of [Os{Si(N-pyrrolyl)<inf>3</inf>}H<inf>3</inf>(PPh<inf>3</inf>)<inf>3</inf>]. Chemistry - A European Journal. 3(10), 1608-1616
[Journal article]Authored by: Schwerdtfeger, P.
Seth, M., Schwerdtfeger, P., & Dolg, M. (1997). The chemistry of the superheavy elements. I. Pseudopotentials for 111 and 112 and relativistic coupled cluster calculations for (112)H<sup>+</sup>, (112)F<inf>2</inf>, and (112)F<inf>4</inf>. Journal of Chemical Physics. 106(9), 3623-3632
[Journal article]Authored by: Schwerdtfeger, P.
Cambie, RC., Craw, PA., Murray, DK., Rutledge, PS., Schwerdtfeger, PA., Seth, M., . . . Woodgate, PD. (1996). Dimers of podocarpic acid derivatives. Australian Journal of Chemistry. 49(1), 167-170
[Journal article]Authored by: Schwerdtfeger, P.
Leininger, T., Nicklass, A., Stoll, H., Dolg, M., & Schwerdtfeger, P. (1996). The accuracy of the pseudopotential approximation. II. A comparison of various core sizes for indium pseudopotentials in calculations for spectroscopic constants of InH, InF, and InCl. Journal of Chemical Physics. 105(3), 1052-1059
[Journal article]Authored by: Schwerdtfeger, P.
Hertwig, RH., Koch, W., Schröder, D., Schwarz, H., Hrušák, J., & Schwerdtfeger, P. (1996). A comparative computational study of cationic coinage metal-ethylene complexes (C<inf>2</inf>H<inf>4</inf>)M<sup>+</sup> (M = Cu, Ag, and Au). Journal of Physical Chemistry. 100(30), 12253-12260
[Journal article]Authored by: Schwerdtfeger, P.
Schwerdtfeger, P. (1996). Second-order Jahn-Teller distortions in group 17 fluorides EF<inf>3</inf> (E = Cl, Br, I, and At). Large relativistic bond angle changes in AtF<inf>3</inf>. Journal of Physical Chemistry. 100(8), 2968-2973
[Journal article]Authored by: Schwerdtfeger, P.
Seth, ML., Fischer, TH., & Schwerdtfeger, P. (1996). Relativistic pseudopotential calculations of the ground-state spectroscopic properties of HBr. Journal of the Chemical Society - Faraday Transactions. 92(2), 167-174
[Journal article]Authored by: Schwerdtfeger, P.
Seth, M., Schwerdtfeger, P., Dolg, M., Faegri, K., Hess, BA., & Kaldor, U. (1996). Large relativistic effects in molecular properties of the hydride of superheavy element 111. Chemical Physics Letters. 250(5-6), 461-465
[Journal article]Authored by: Schwerdtfeger, P.
Antes, I., Dapprich, S., Frenking, G., & Schwerdtfeger, P. (1996). Stability of Group 11 Carbonyl Complexes Cl-M-CO (M = Cu, Ag, Au). Inorganic Chemistry. 35(7), 2089-2096
[Journal article]Authored by: Schwerdtfeger, P.
Hunt, P., & Schwerdtfeger, P. (1996). Are the Compounds InH<inf>3</inf> and TlH<inf>3</inf> Stable Gas Phase or Solid State Species?. Inorganic Chemistry. 35(7), 2085-2088
[Journal article]Authored by: Schwerdtfeger, P.
Schwerdtfeger, P. (1995). Spectroscopic properties for the<sup>1</sup>∑<sup>+</sup> ground state of aucl a scalar relativistic coupled cluster study. Molecular Physics. 86(3), 359-368
[Journal article]Authored by: Schwerdtfeger, P.
Nielson, AJ., Boyd, PDW., Clark, GR., Hunt, PA., Hursthouse, MB., Metson, JB., . . . Schwerdtfeger, PA. (1995). High-valent diphenylacetylene complexes of tungsten. Journal of the Chemical Society, Dalton Transactions. (7), 1153-1161
[Journal article]Authored by: Schwerdtfeger, P.
Brienne, SHR., Boyd, PDW., Schwerdtfeger, P., Bowmaker, GA., & Cooney, RP. (1995). Infrared spectra and theoretical studies of bridged diquaternary 2,2′-dipyridinium compounds. Journal of Molecular Structure. 356(2), 81-94
[Journal article]Authored by: Schwerdtfeger, P.
SCHWERDTFEGER, P. (1995). SPECTROSCOPIC PROPERTIES FOR (1)SIGMA(+) GROUND-STATE OF AUCL - A SCALAR RELATIVISTIC COUPLED-CLUSTER STUDY. MOLECULAR PHYSICS. 86(3), 359-368
[Journal article]Authored by: Schwerdtfeger, P.
Seth, M., Schwerdtfeger, P., Dolg, M., & Fulde, P. (1995). Lanthanide and Actinide Contractions: Relativistic and Shell Structure Effects. Journal of the American Chemical Society. 117(24), 6597-6598
[Journal article]Authored by: Schwerdtfeger, P.
Schwerdtfeger, P., McFeaters, JS., Liddell, MJ., Hrušàk, J., & Schwarz, H. (1995). Spectroscopic properties for the ground states of AuF, AuF<sup>+</sup>, AuF<inf>2</inf>, and Au<inf>2</inf>F<inf>2</inf>: A pseudopotential scalar relativistic Møller-Plesset and coupled-cluster study. The Journal of Chemical Physics. 103(1), 245-252
[Journal article]Authored by: Schwerdtfeger, P.
Schwerdtfeger, P., Hruŝák, J., Hertwig, R., Schröder, D., Koch, W., & Schwarz, H. (1995). Relativistic Effects in Cationic Gold(I) Complexes: A Comparative Study of ab Initio Pseudopotential and Density Functional Methods. Organometallics. 14(3), 1284-1291
[Journal article]Authored by: Schwerdtfeger, P.
Baker, LJ., Bott, RC., Bowmaker, GA., Healy, PC., Skelton, BW., Schwerdtfeger, P., . . . White, AH. (1995). Structural, far-infrared and <sup>31</sup>P nuclear magnetic resonance studies of two-co-ordinate complexes of tris(2,4,6-trimethoxyphenyl)phosphine with gold(I) halides. Journal of the Chemical Society, Dalton Transactions. (8), 1341-1347
[Journal article]Authored by: Schwerdtfeger, P.
Nielson, AJ., Boyd, PDW., Clark, GR., Hunt, PA., Metson, JB., Rickard, CEF., . . . Schwerdtfeger, P. (1995). A d0 to d2 transformation of tungsten, promoted by formation of an organoimido ligand and involving disruption of the π-perpendicular bonding component of co-ordinated diphenylacetylene. Polyhedron. 14(9), 1255-1257
[Journal article]Authored by: Schwerdtfeger, P.
Schröder, D., Hrušák, J., Hertwig, RH., Koch, W., Schwerdtfeger, P., & Schwarz, H. (1995). Experimental and Theoretical Studies of Gold(I) Complexes Au(L)<sup>+</sup> (L = H<inf>2</inf>O, CO, NH<inf>3</inf>, C<inf>2</inf>H<inf>4</inf>, C<inf>3</inf>H<inf>6</inf>, C<inf>4</inf>H<inf>6</inf>, C<inf>6</inf>H<inf>6</inf>, C<inf>6</inf>F<inf>6</inf>). Organometallics. 14(1), 312-316
[Journal article]Authored by: Schwerdtfeger, P.
Schwerdtfeger, P., Fischer, T., Dolg, M., Igel-Mann, G., Nicklass, A., Stoll, H., . . . Haaland, A. (1995). The accuracy of the pseudopotential approximation. I. An analysis of the spectroscopic constants for the electronic ground states of InCl and InCl <inf>3</inf> using various three valence electron pseudopotentials for indium. The Journal of Chemical Physics. 102(5), 2050-2062
[Journal article]Authored by: Schwerdtfeger, P.
Schwerdtfeger, P., & Ischtwan, J. (1994). The convergence of the Møller-Plesset series in molecular properties of diatomic group 13 compounds. Comparison between HF, MP and QCISD(T) calculations of MH and MF (M=B, A1, Ga, In, T1). Journal of Molecular Structure: THEOCHEM. 306(1), 9-19
[Journal article]Authored by: Schwerdtfeger, P.
Schwerdtfeger, P., Boyd, PDW., Hunt, P., Liddell, M., & Fischer, T. (1994). Trends in Inversion Barriers of Group 15 Compounds. 2. Ab-Initio and Density Functional Calculations on Group 15 Fluorides. Journal of the American Chemical Society. 116(21), 9620-9633
[Journal article]Authored by: Schwerdtfeger, P.
Ischtwan, J., Schwerdtfeger, P., Peyerimhoff, SD., Collins, MA., Helgaker, T., Jørgensen, P., . . . Jensen, HJA. (1994). MCSCF reaction-path energetics and thermal rate-constants for the reaction of<sup>3</sup>NH with H<inf>2</inf>. Theoretica Chimica Acta. 89(2-3), 157-168
[Journal article]Authored by: Schwerdtfeger, P.
Eliav, E., Kaldor, U., Schwerdtfeger, P., Hess, BA., & Ishikawa, Y. (1994). Ground state electron configuration of element 111. Physical Review Letters. 73(24), 3203-3206
[Journal article]Authored by: Schwerdtfeger, P.
McFeaters, JS., Stephens, RL., Schwerdtfeger, P., & Liddell, M. (1994). Numerical modeling of titanium carbide synthesis in thermal plasma reactors. Plasma Chemistry and Plasma Processing. 14(3), 333-360
[Journal article]Authored by: Schwerdtfeger, P.
Schwerdtfeger, P., Li, J., & Pyykkö, P. (1994). The polarisability of Hg and the ground-state interaction potential of Hg<inf>2</inf>. Theoretica Chimica Acta. 87(4-5), 313-320
[Journal article]Authored by: Schwerdtfeger, P.
Schwerdtfeger, P., McFeaters, JS., Stephens, RL., Liddell, MJ., Dolg, M., & Hess, BA. (1994). Can AuF be synthesized? A theoretical study using relativistic configuration interaction and plasma modeling techniques. Chemical Physics Letters. 218(4), 362-366
[Journal article]Authored by: Schwerdtfeger, P.
Schwerdtfeger, P., & Bowmaker, GA. (1994). Relativistic effects in gold chemistry. V. Group 11 dipole polarizabilities and weak bonding in monocarbonyl compounds. The Journal of Chemical Physics. 100(6), 4487-4497
[Journal article]Authored by: Schwerdtfeger, P.
Schwerdtfeger, P., Boyd, PDW., Brienne, S., McFeaters, JS., Dolg, M., Liao, MS., . . . Eugen Schwarz, WH. (1993). The mercury-mercury bond in inorganic and organometallic compounds. A theoretical study. Inorganica Chimica Acta. 213(1-2), 233-246
[Journal article]Authored by: Schwerdtfeger, P.
Schwerdtfeger, P., & Ischtwan, J. (1993). Theoretical investigations on thallium halides: Relativistic and electron correlation effects in T1X and T1X<inf>3</inf> compounds (XF, C1, Br, and I). Journal of Computational Chemistry. 14(8), 913-921
[Journal article]Authored by: Schwerdtfeger, P.
Brienne, SHR., Boyd, PDW., Schwerdtfeger, P., Bowmaker, GA., & Cooney, RP. (1993). Intensity enhancements in the IR spectra of organic radical ions. A theoretical study. Journal of the Chemical Society, Faraday Transactions. 89(16), 3015-3020
[Journal article]Authored by: Schwerdtfeger, P.
Häussermann, U., Dolg, M., Stoll, H., Preuss, H., Schwerdtfeger, P., & Pitzer, RM. (1993). Accuracy of energy-adjusted quasirelativistic ab initio pseudopotentials all-electron and pseudopotential benchmark calculations for hg, hgh and their cations. Molecular Physics. 78(5), 1211-1224
[Journal article]Authored by: Schwerdtfeger, P.
Schwerdtfeger, P. (1992). Comment on: Electronic states, ionization potentials, and bond energies of TIH<inf>n</inf>, InH<inf>n</inf>, TIH<inf>n</inf><sup>+</sup>, and InH <inf>n</inf><sup>+</sup>(n = 1-3). The Journal of Chemical Physics. 97(5), 3877
[Journal article]Authored by: Schwerdtfeger, P.
Nielson, AJ., Boyd, PDW., Clark, GR., Hunt, TA., Metson, JB., Rickard, CEF., . . . Schwerdtfeger, P. (1992). Evidence for high oxidation state character in tungsten alkyne complexes. Polyhedron. 11(11), 1419-1421
[Journal article]Authored by: Schwerdtfeger, P.
Schwerdtfeger, P., Boyd, PDW., Brienne, S., & Burrell, AK. (1992). Relativistic Effects in Gold Chemistry. 4. Gold(III) and Gold(V) Compounds. Inorganic Chemistry. 31(16), 3411-3422
[Journal article]Authored by: Schwerdtfeger, P.
Schwerdtfeger, P., Heath, GA., Bennett, MA., & Dolg, M. (1992). 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 Halides. Journal of the American Chemical Society. 114(19), 7518-7527
[Journal article]Authored by: Schwerdtfeger, P.
SCHWERDTFEGER, P. (1992). ELECTRONIC STATES, IONIZATION-POTENTIALS, AND BOND-ENERGIES OF TLHN, INHN, TLHN+, AND INHN+(N = 1-3) - COMMENT. JOURNAL OF CHEMICAL PHYSICS. 97(5), 3877-3877
[Journal article]Authored by: Schwerdtfeger, P.
Schwerdtfeger, P., & Boyd, PDW. (1992). Role of Phosphine Ligands in Gold Cluster Chemistry. Relativistic SCF Calculations on Au<inf>2</inf> and Au<inf>2</inf>(PH<inf>3</inf>)<inf>2</inf>. Inorganic Chemistry. 31(2), 327-329
[Journal article]Authored by: Schwerdtfeger, P.
Schwerdtfeger, P., Laakkonen, LJ., & Pyykkö, P. (1992). Trends in inversion barriers. I. Group-15 hydrides. The Journal of Chemical Physics. 96(9), 6807-6819
[Journal article]Authored by: Schwerdtfeger, P.
Schwerdtfeger, P., Dolg, M., Schwarz, WHE., Bowmaker, GA., & Boyd, PDW. (1991). Relativistic effects in gold chemistry. I. Diatomic gold compounds. The Journal of Chemical Physics. 96(3), 1762-1774
[Journal article]Authored by: Schwerdtfeger, P.
Dolg, M., Küchle1, W., Stoll, H., Preuss, H., & Schwerdtfeger, P. (1991). Ab initio pseudopotentials for hg to rn ii. molecular calculations on the hydrides of hg to at and the fluorides of rn. Molecular Physics. 74(6), 1265-1285
[Journal article]Authored by: Schwerdtfeger, P.
Schwerdtfeger, P. (1991). Relativistic and electron-correlation contributions in atomic and molecular properties: benchmark calculations on Au and Au<inf>2</inf>. Chemical Physics Letters. 183(5), 457-463
[Journal article]Authored by: Schwerdtfeger, P.
Schwerdtfeger, P., McFeaters, JS., Moore, JJ., McPherson, DM., Cooney, RP., Bowmaker, GA., . . . Andrae, D. (1991). Theoretical Studies of Chemisorption and Dimer Model Systems: Mϕller-Plesset and Configuration Interaction Calculations on PdH, PdC, PdO, PdF, Pd<inf>2</inf>, and PdCO. Langmuir. 7(1), 116-125
[Journal article]Authored by: Schwerdtfeger, P.
Schwerdtfeger, P., & Dolg, M. (1991). Anomalous high gold-metal bond stabilities: Relativistic configuration-interaction calculations for AuLa and AuLu. Physical Review A. 43(3), 1644-1647
[Journal article]Authored by: Schwerdtfeger, P.
Schwerdtfeger, P. (1991). Metal–Metal Bonds in Tl(I)-Tl(I) Compounds: Fact or Fiction?. Inorganic Chemistry. 30(7), 1660-1663
[Journal article]Authored by: Schwerdtfeger, P.
Scott Bohle, D., Rickard, CEF., Roper, WR., & Schwerdtfeger, P. (1990). Thioxophosphane (HP=S) and Selenoxophosphane (HP=Se) Complexes of Os(0): Synthesis, Structure, Reactivity, and Theoretical Studies of Os(η<sup>2</sup>-PR=E)(CO)<inf>2</inf>(PPh<inf>3</inf>)<inf>2</inf> (E = S, R = H, Me; E = Se, R = H). Organometallics. 9(7), 2068-2080
[Journal article]Authored by: Schwerdtfeger, P.
Schwerdtfeger, P., Boyd, PDW., Bowmaker, GA., & Aldridge, LP. (1990). Theoretical studies on CuF<sup>+</sup>, CuF, CuF<sup>-</sup>, CuF<inf>2</inf>, and CuF<inf>2</inf><sup>-</sup>. Structural Chemistry. 1(5), 405-415
[Journal article]Authored by: Schwerdtfeger, P.
BOHLE, DS., RICKARD, CEF., ROPER, WR., & SCHWERDTFEGER, P. (1990). THIOXOPHOSPHANE (HP=S) AND SELENOXOPHOSPHANE (HP=SE) COMPLEXES OF OS(0) - SYNTHESIS, STRUCTURE, REACTIVITY, AND THEORETICAL-STUDIES OF OS(ETA-2-PH=S)(CO)2(PPH3)2, OS(ETA-2-PME=S)(CO)2(PPH3)2, OS(ETA-2-PH=SE)(CO)2(PPH3)2. ORGANOMETALLICS. 9(7), 2068-2080
[Journal article]Authored by: Schwerdtfeger, P.
von Szentpály, L., & Schwerdtfeger, P. (1990). Which double-octet ABC molecules are bent? CI calculations on CaF<inf>2</inf>, and a softness criterion to predict bending. Chemical Physics Letters. 170(5-6), 555-560
[Journal article]Authored by: Schwerdtfeger, P.
Schwerdtfeger, P., Boyd, PDW., Burrell, AK., Taylor, MJ., & Robinson, WT. (1990). Relativistic Effects in Gold Chemistry. 3. Gold(I) Complexes. Inorganic Chemistry. 29(18), 3593-3607
[Journal article]Authored by: Schwerdtfeger, P.
Baerends, EJ., & Snijders, JG. (1990). Relativistic atomic orbital contractions and expansions: Magnitudes and explanations. Journal of Physics B: Atomic, Molecular and Optical Physics. 23(19), 3225-3240
[Journal article]Authored by: Schwerdtfeger, P.
Schwerdtfeger, P., Bowmaker, GA., Boyd, PDW., Ware, DC., Brothers, PJ., & Nielson, AJ. (1990). Scaled Hartree-Fock Force Field Calculations for Organothallium Compounds: Normal-Mode Analysis for TICH<inf>3</inf>, TI(CH<inf>3</inf>)<inf>2</inf><sup>+</sup>, TI(CH<inf>3</inf>)<inf>3</inf>, TI(CH<inf>3</inf>)<inf>2</inf>Br, and TI(CH<inf>3</inf>)<inf>4</inf><sup>-</sup>. Organometallics. 9(2), 504-508
[Journal article]Authored by: Schwerdtfeger, P.
Bowmaker, GA., & Schwerdtfeger, P. (1990). Ab-initio calculations of the electronic structure and properties of the diatomic zinc monohalides ZnX (X=F, Cl, Br, I). Journal of Molecular Structure: THEOCHEM. 205(C), 295-300
[Journal article]Authored by: Schwerdtfeger, P.
Schwerdtfeger, P. (1990). On the Anomaly of the Metal-Carbon Bond Strength in (CH<inf>3</inf>)<inf>2</inf>M Compounds of the Heavy Elements M = Au<sup>-</sup>, Hg, Tl<sup>+</sup>, and Pb<sup>2+</sup>. Relativistic Effects in Metal-Ligand Force Constants. Journal of the American Chemical Society. 112(7), 2818-2820
[Journal article]Authored by: Schwerdtfeger, P.
Bowmaker, GA., Schwerdtfeger, P., & Szentpály, LV. (1989). Pseudopotential and multiple scattering xα calculations of nuclear quadrupole coupling constants and other properties of diatomic halogen molecules and their monoanions and monocations. Journal of Molecular Structure: THEOCHEM. 184(1-2), 87-101
[Journal article]Authored by: Schwerdtfeger, P.
Schwerdtfeger, P., Boyd, PDW., Bowmaker, GA., Mack, HG., & Oberhammer, H. (1989). Theoretical Studies on the Stability of T1-C σ-Bonds in Aliphatic Organothallium Compounds. Journal of the American Chemical Society. 111(1), 15-23
[Journal article]Authored by: Schwerdtfeger, P.
Schwerdtfeger, P., Silberbach, H., & Miehlich, B. (1989). Relativistic effects in molecules: Pseudopotential calculations for PbH+, PbH, PbH2, and PbH4. The Journal of Chemical Physics. 90(2), 762-767
[Journal article]Authored by: Schwerdtfeger, P.
Schwerdtfeger, P., Dolg, M., Schwarz, WHE., Bowmaker, GA., & Boyd, PDW. (1989). Relativistic effects in gold chemistry. I. Diatomic gold compounds. The Journal of Chemical Physics. 91(3), 1762-1774
[Journal article]Authored by: Schwerdtfeger, P.
Schwerdtfeger, P. (1989). Relativistic effects in gold chemistry. 2. the stability of complex halides of gold(III). Journal of the American Chemical Society. 111(18), 7261-7262
[Journal article]Authored by: Schwerdtfeger, P.
Szyperski, T., & Schwerdtfeger, P. (1989). On the Stability of Trioxo(η<sup>5</sup> ‐Cyclopentadienyl) Compounds of Manganese, Technetium, and Rhenium : An ab initio SCF Study. Angewandte Chemie International Edition in English. 28(9), 1228-1231
[Journal article]Authored by: Schwerdtfeger, P.
Schwerdtfeger, P., & Silberbach, H. (1988). Multicenter integrals over long-range operators using Cartesian Gaussian functions. Physical Review A. 37(8), 2834-2842
[Journal article]Authored by: Schwerdtfeger, P.
Schwerdtfeger, P., Szentpály, LV., Stoll, H., & Preuss, H. (1987). Relativistic pseudopotential calculations for HBr+, HBr, HBr-, HI+, HI, and HI-. The Journal of Chemical Physics. 87(1), 510-513
[Journal article]Authored by: Schwerdtfeger, P.
Schwerdtfeger, P. (1987). Relativistic effects in molecules: Pseudopotential calculations for tih<sup>+</sup>, tih and tih3. Physica Scripta. 36(3), 453-459
[Journal article]Authored by: Schwerdtfeger, P.
Schwerdtfeger, P., Szentpály, LV., Vogel, K., Silberbach, H., Stoll, H., & Preuss, H. (1986). Relativistic and correlation effects in pseudopotential calculations for Br, I, HBr, HI Br<inf>2</inf>, and I<inf>2</inf>. The Journal of Chemical Physics. 84(3), 1606-1612
[Journal article]Authored by: Schwerdtfeger, P.
Silberbach, H., Schwerdtfeger, P., Stoll, H., & Preuss, H. (1986). Ground and excited states of Rb<inf>2</inf><sup>+</sup> and Cs <inf>2</inf><sup>+</sup> by means of quasi-relativistic pseudo-potentials including core polarisation. Journal of Physics B: Atomic and Molecular Physics. 19(5), 501-510
[Journal article]Authored by: Schwerdtfeger, P.
Stoll, H., Fuentealba, P., Schwerdtfeger, P., Flad, J., Szentpály, LV., & Preuss, H. (1984). Cu and Ag as one-valence-electron atoms: CI results and quadrupole corrections for Cu<inf>2</inf>, Ag<inf>2</inf>, CuH, and AgH. The Journal of Chemical Physics. 81(6), 2732-2736
[Journal article]Authored by: Schwerdtfeger, P.
Stoll, H., Szentpály, LV., Fuentealba, P., Flad, J., Dolg, M., Fraschio, F., . . . Preuss, H. (1984). Pseudopotential calculations including core‐valence correlation: Alkali and noble‐metal compounds. International Journal of Quantum Chemistry. 26(5), 725-727
[Journal article]Authored by: Schwerdtfeger, P.
Fuentealba, P., Stoll, H., Von Szentpaly, L., Schwerdtfeger, P., & Preuss, H. (1983). On the reliability of semi-empirical pseudopotentials: Simulation of hartree-fock and dirac-fock results. Journal of Physics B: Atomic and Molecular Physics. 16(11)
[Journal article]Authored by: Schwerdtfeger, P.
Savin, A., Schwerdtfeger, P., Preuss, H., Silberbach, H., & Stoll, H. (1983). Relativistic effects on the contribution of the local-spin-density correlation energy to ionization potentials. Chemical Physics Letters. 98(3), 226-228
[Journal article]Authored by: Schwerdtfeger, P.
Schwerdtfeger, P., Stoll, H., & Preuss, H. (1982). A study of potential curve crossing in X-Ar complexes (X=Mg, Ca, Sr, Ba). Journal of Physics B: Atomic and Molecular Physics. 15(7), 1061-1072
[Journal article]Authored by: Schwerdtfeger, P.

Book

Schwerdtfeger, P. (2014). Relativity and Chemical Bonding. In The Chemical Bond: Fundamental Aspects of Chemical Bonding. (pp. 383 - 404).
[Chapter]Authored by: Schwerdtfeger, P.
Schwerdtfeger, P. (2006). Atomic static dipole polarizabilities. In G. Maroulis (Ed.) Atoms, Molecules and Clusters in Electric Fields: Theoretical Approaches to the Calculation of Electric Polarizability. (pp. 1 - 32). London, UK: Imperial College Press
[Chapter]Authored by: Schwerdtfeger, P.
Schwerdtfeger, P., Pernpointner, M., & Nazarewicz, W. (2004). Calculation of nuclear quadrupole coupling constants. In M. Kaupp, M. Buhl, & VG. Malkin (Eds.) Calculation of NMR and EPR Parameters: Theory and Applications. (pp. 279 - 291). Weinheim, Germany: Wiley-VCH Verlag
[Chapter]Authored by: Schwerdtfeger, P.
Schwerdtfeger, P. (Ed.) (2004). Relativistic Electronic Structure Theory, Volume 14: Part 2. Applications. Amsterdam, The Netherlands: Elsevier Science
[Edited Book]Edited by: Schwerdtfeger, P.

Conference

Schwerdtfeger, P.Toward an accurate description of solid-state properties of superheavy elements: A case study for the element Og (Z = 118). EPJ Web of Conferences. 2101-6275.
[Conference]Authored by: Schwerdtfeger, P.
Nielson, AJ., Harrison, JA., Sajjad, MA., & Schwerdtfeger, P. (2015, July). Understanding the Nature of Anagostic and Agostic Interactions - A Synthesis by Computation Approach.. Presented at 21st European Conference on Organometallic Chemistry, EuCOMC XXI -2015
[Conference Oral Presentation]Authored by: Harrison, J., Nielson, A., Schwerdtfeger, P.
Nielson, AJ., Harrison, JA., Schwerdtfeger, P., & Sajjad, MA. (2015, December). A search for active first-row transition metal alkylidene complexes. Presented at Pacifichem 2015 Chemistry Conference
[Conference Oral Presentation]Authored by: Harrison, J., Nielson, A., Schwerdtfeger, P.
Nielson, AJ., Harrison, JA., Schwerdtfeger, P., & Sajjad, MA. (2015, December). Changing the nature of anagostic and agostic interactions-a synthesis by computation approach. Presented at Pacifichem 2015 Chemistry Conference
[Conference Oral Presentation]Authored by: Harrison, J., Nielson, A., Schwerdtfeger, P.
Nielson, AJ., Harrison, JA., Schwerdtfeger, P., & Sajjad, MA. (2015). A search for active first-row transition metal alkylidene complexes. Poster session presented at the meeting of Pacifichem 2015 Chemistry Conference
[Conference Poster]Authored by: Harrison, J., Nielson, A., Schwerdtfeger, P.
Nielson, AJ., Harrison, JA., Sajjad, MA., & Schwerdtfeger, P. (2015). A Search for Active First - Row Transition Metal Alkylidene Complexes. Poster session presented at the meeting of 10th European Conference on Computational Chemistry. Fulda, Germany
[Conference Poster]Authored by: Harrison, J., Nielson, A., Schwerdtfeger, P.
Nielson, AJ., Harrison, JA., Sajjad, MA., & Schwerdtfeger, P. (2015). A Search for Active First - Row Transition Metal Alkylidene Complexes. , 10th European Conference on Computational Chemistry
[Conference Abstract]Authored by: Harrison, J., Nielson, A., Schwerdtfeger, P.
Nielson, AJ., Harrison, JA., Sajjad, MA., & Schwerdtfeger, P. (2015). Changing the Nature of Anagostic Interactions - a Synthesis by Computation Approach. , 10th European Conference on Organometallic Chemistry
[Conference Abstract]Authored by: Harrison, J., Nielson, A., Schwerdtfeger, P.
Nielson, AJ., Harrison, JA., Sajjad, MA., & Schwerdtfeger, P. (2015). Changing the Nature of Anagostic Interactions - a Synthesis by Computation Approach. Poster session presented at the meeting of 10th European Conference on Computational Chemistry. Fulda, Germany
[Conference Poster]Authored by: Harrison, J., Nielson, A., Schwerdtfeger, P.
Nielson, AJ., Harrison, JA., Sajjad, MA., & Schwerdtfeger, P. (2015). A Search for Active First-Row Transition Metal Alkylidene Complexes.. , EuCo-CC - 10th European Conference on Computational Chemistry
[Conference Abstract]Authored by: Harrison, J., Nielson, A., Schwerdtfeger, P.
Nielson, AJ., Harrison, ., Sajjad, MA., & Schwerdtfeger, P. (2015). Changing the Nature of Anagostic Interactions – A Synthesis by Computation Approach. , EuCo-CC 2015 - 10th European Conference on Computational Chemistry
[Conference Abstract]Authored by: Harrison, J., Nielson, A., Schwerdtfeger, P.
Nielson, AJ., Harrison, JA., Sajjad, MA., & Schwerdtfeger, P. (2015). A search for active first-row transition metal alkylidene complexes.. , Pacifichem 2015
[Conference Abstract]Authored by: Harrison, J., Nielson, A., Schwerdtfeger, P.
Nielson, AJ., Harrison, JA., Sajjad, MA., & Schwerdtfeger, P. (2015). Changing the nature of anagostic and agostic interactions - a synthesis by computation approach.. , Pacifichem, 2015
[Conference Abstract]Authored by: Harrison, J., Nielson, A., Schwerdtfeger, P.
Nielson, AJ., Harrison, JA., Sajjad, MA., & Schwerdtfeger, P. (2015). Understanding the Nature of Anagostic and Agostic Interactions - A Synthesis by Computation Approach.. , EuCOMC XXI -2015. 21st European Conference on Organometallic Chemistry
[Conference Abstract]Authored by: Harrison, J., Nielson, A., Schwerdtfeger, P.
Pahl, E., Schwerdtfeger, P., Calvo, F., & Wormit, M. (2014, September). Melting of Mercury by parallel tempering Monte Carlo Simulations. Presented at REHE - International Conference on Relativistic Effects in Heavy-Element Chemisrty and Physics. Bratislava, Slovakia.
[Conference Oral Presentation]Authored by: Pahl, E., Schwerdtfeger, P.
Hauser, AW., Head-Gordon, M., Bell, AT., & Schwerdtfeger, P.(2014, August). Chiral resolution via single-atom- thick membranes: A new concept demonstrated on functionalized nanoporous graphene. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 0065-7727.
[Conference]Authored by: Schwerdtfeger, P.
Schwerdtfeger, P.Detecting Small Effects in Molecules by High-Resolution Spectroscopy: from Nuclear Hexadecapole Coupling to Parity Violation and the Change of Fundamental Constants in Space-Time. INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2009 (ICCMSE 2009). (pp. 503 - 508). 0094-243X.
[Conference]Authored by: Schwerdtfeger, P.
Schwerdtfeger, P., Pahl, E., & Hermann, A.(2011, March). Toward an accurate description of rare gas solids. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 0065-7727.
[Conference]Authored by: Pahl, E., Schwerdtfeger, P.
Hermann, A., Krawczyk, RP., Lein, M., Schwerdtfeger, P., Hamilton, IP., & Stewart, JJP.(2008, April). PHYS 541-Gold clusters: Convergence of the n-body expansion of the interaction energy. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 0065-7727.
[Conference]Authored by: Schwerdtfeger, P.
Pahl, E., Calvo, F., & Schwerdtfeger, P. (2007, December). Melting of nano clusters. Presented at Mathematical and Computational Nanoscience 2007. Victoria University of Wellington, Wellington, NZ.
[Conference Oral Presentation]Authored by: Pahl, E., Schwerdtfeger, P.
Lein, DM., Nielson, AJ., Schwerdtfeger, P., Waters, JM., & Harrison, JA. (2007, February). Determination of linear agostic interactions in early transition metal complexes. Presented at IC07 - Conference of the Inorganic Division of the Royal Australian Chemical Institute and Organic and Organometallic Specialist Group of the New Zealand Institute of Chemistry. Hobart, TAS.
[Conference Oral Presentation]Authored by: Harrison, J., Schwerdtfeger, P., Waters, J.
Lein, DM., Nielson, AJ., Schwerdtfeger, P., Waters, JM., & Harrison, JA. (2007). Determination of linear agostic interactions in early transition metal complexes. In IC07 - Conference of the Inorganic Division of the Royal Australian Chemical Institute and Organic and Organometallic Specialist Group of the New Zealand Institute of Chemistry(pp. 51). : IC07
[Conference Abstract]Authored by: Harrison, J., Schwerdtfeger, P., Waters, J.
Thierfelder, C., & Schwerdtfeger, P.(2006, October). Relativistic effects in superheavy hydrids. RECENT PROGRESS IN COMPUTATIONAL SCIENCES AND ENGINEERING, VOLS 7A AND 7B. (pp. 975 - 977). 1573-4196.
[Conference]Authored by: Schwerdtfeger, P.
Soehnel, T., Hermann, H., & Schwerdtfeger, P.(2006, October). Changes in solid state symmetry due to relativistic effects. RECENT PROGRESS IN COMPUTATIONAL SCIENCES AND ENGINEERING, VOLS 7A AND 7B. (pp. 965 - 967). 1573-4196.
[Conference]Authored by: Schwerdtfeger, P.
Schaefer, S., Assadollahzadeh, B., Schaefer, R., & Schwerdtfeger, P.(2006, October). Electric dipole moments and dipole polarizabilities of Sn-10: Comparison between theory and experiment. RECENT PROGRESS IN COMPUTATIONAL SCIENCES AND ENGINEERING, VOLS 7A AND 7B. (pp. 961 - 964). 1573-4196.
[Conference]Authored by: Schwerdtfeger, P.
Hermann, A., & Schwerdtfeger, P.(2006, October). Magnetic properties of alpha-CrCl2: Benchmarking first principles methods. RECENT PROGRESS IN COMPUTATIONAL SCIENCES AND ENGINEERING, VOLS 7A AND 7B. (pp. 897 - 900). 1573-4196.
[Conference]Authored by: Schwerdtfeger, P.
Bast, R., Saue, T., & Schwerdtfeger, P.(2006, October). Parity non-conservation and NMR observables within the 4-component relativistic framework. RECENT PROGRESS IN COMPUTATIONAL SCIENCES AND ENGINEERING, VOLS 7A AND 7B. (pp. 851 - 853). 1573-4196.
[Conference]Authored by: Schwerdtfeger, P.
Assadollahzadehl, B., Schafer, S., & Schwerdtfeger, P.(2006, October). Polarizabilities of medium-sized tin clusters (Sn-10-Sn-18): A DFT study. RECENT PROGRESS IN COMPUTATIONAL SCIENCES AND ENGINEERING, VOLS 7A AND 7B. (pp. 847 - 850). 1573-4196.
[Conference]Authored by: Schwerdtfeger, P.
Schwerdtfeger, P.(2006, October). Relativistic quantum theory: Computational perspectives and applications. RECENT PROGRESS IN COMPUTATIONAL SCIENCES AND ENGINEERING, VOLS 7A AND 7B. (pp. 846 - 846). 1573-4196.
[Conference]Authored by: Schwerdtfeger, P.
Tonner, R., & Schwerdtfeger, P.(2005, October). Density functional calculations for static dipole interaction polarizabilities of Ne-N cluster up to N < 30. In the Frontiers of Computational Science. (pp. 223 - 228). 1573-4196.
[Conference]Authored by: Schwerdtfeger, P.
Schwerdtfeger, P.(2005, October). The quest for absolute chirality. Advances in Computational Methods in Sciences and Engineering 2005, Vols 4 A & 4 B. (pp. 739 - 739). 1573-4196.
[Conference]Authored by: Schwerdtfeger, P.
Lein, MM., & Schwerdtfeger, P. (Eds.)(2005). . : Massey University Press
[Conference Other]Edited by: Schwerdtfeger, P.
Lein, MM., & Schwerdtfeger, P. (2005). Catalytic activity of Au(III). In M. Lein, & PS. Ed (Eds.) The Chemistry and Physics of Heavy and Superheavy Elements: Proceedings of the First German/New Zealand Workshop on Heavy and Superheavy Elements. (pp. 39 - 42). Auckland, NZ
[Conference Paper in Published Proceedings]Authored by: Schwerdtfeger, P.
Lein, MM., & Schwerdtfeger, P. (2005, May). Catalytic activity of Au(III). Presented at 1st German /New Zealand Workshop on Heavy and Superheavy Elements. Massey University, Auckland, NZ.
[Conference Oral Presentation]Authored by: Schwerdtfeger, P.
Krawczyk, RP., Sohnel, T., Hermann, H., & Schwerdtfeger, P. (2005, May). Coinage metal halide oligomers. Presented at 1st German/New Zealand Workshop on Heavy and Superheavy Elements. Massey University, Auckland, NZ.
[Conference Oral Presentation]Authored by: Schwerdtfeger, P.
Krawczyk, RP., Sohnel, T., Hermann, H., & Schwerdtfeger, P. (2005). Coinage metal halide oligomers. In M. Lein, & PS. Eds (Eds.) The chemistry and physics of heavy and superheavy elements: The First German/New Zealand Workshop on Heavy and Superheavy Elements. (pp. 27 - 38). Auckland, NZ
[Conference Paper in Published Proceedings]Authored by: Schwerdtfeger, P.
Krawczyk, RP., Schwerdtfeger, P., Hammerl, A., & Brown, R. (2005). Structure, stability, and properties of coinage metal halides and carbon monoxide adsorbed on gold. (pp. 9 - 9). , 2nd Asian Pacific Conference on Theoretical & Computational Chemistry Bangkok, Thailand: Chulalongkorn University
[Conference Abstract]Authored by: Schwerdtfeger, P.
Krawczyk, RP., Schwerdtfeger, P., Hammerl, A., & Brown, R. (2005, May). Structure, stability, and properties of coinage metal halides and carbon monoxide adsorbed on gold. Presented at 2nd Asian Pacific Conference on Theoretical & Computational Chemisty. Chulalongkorn University, Bangkok, Thailand.
[Conference Oral Presentation]Authored by: Schwerdtfeger, P.
Schwerdtfeger, P. (2004, September). From relativity to electroweak interactions. Presented at 40th Symposium for Theoretical Chemistry. Suhl, Germany.
[Conference Oral Presentation]Authored by: Schwerdtfeger, P.
Schwerdtfeger, P.The Search for Parity Violation in Chiral Molecules.
[Conference Oral Presentation]Authored by: Schwerdtfeger, P.
Schwerdtfeger, P. (2004, May). Nanostructures of gold. Presented at 1st Asian Pacific Conference on Theoretical and Computational Chemistry. Institute for Molecular Sciences, Okazaki, Japan.
[Conference Oral Presentation]Authored by: Schwerdtfeger, P.
Schwerdtfeger, P., & Sohnel, T. (2004, December). The solid date modifications of the group 11 halides. Presented at NZIC Inorganic and Organometallic Specialist Group Conference. Kenepuru Sound, NZ.
[Conference Oral Presentation]Authored by: Schwerdtfeger, P.
Schwerdtfeger, P., Hammerl, A., & Wesendrup, R.Electron affinity versus Coulomb repulsion - When dialkoxides become stable gas phase species. International Journal of Mass Spectrometry. 228 (2-3)(pp. 341 - 348). 1387-3806.
[Conference]Authored by: Schwerdtfeger, P.
Schwerdtfeger, P.(2001, May). Relativistic effects in molecular structure of s and p-block elements. STRENGTH FROM WEAKNESS: STRUCTURAL CONSEQUENCES OF WEAK INTERACTIONS IN MOLECULES, SUPERMOLECULES, AND CRYSTALS. (pp. 169 - 190). 1568-2609.
[Conference]Authored by: Schwerdtfeger, P.
Schwerdtfeger, P.(2002, April). Relativistic effects in properties of gold. HETEROATOM CHEMISTRY. 13 (6)(pp. 578 - 584). 1042-7163.
[Conference]Authored by: Schwerdtfeger, P.
MCFEATERS, JS., STEPHENS, RL., & SCHWERDTFEGER, P.(1993, February). KINETIC MODELING OF TITANIUM CARBIDE SYNTHESIS IN THERMAL PLASMA REACTORS. PLASMA SYNTHESIS AND PROCESSING OF MATERIALS. (pp. 191 - 213).
[Conference]Authored by: Schwerdtfeger, P.
VONSZENTPALY, L., & SCHWERDTFEGER, P.(1991, July). WHY ARE ARENE IMINES MORE MUTAGENIC THAN ARENE OXIDES. RECENT ADVANCES OF CHEMISTRY AND MOLECULAR BIOLOGY IN CANCER RESEARCH. (pp. 219 - 223).
[Conference]Authored by: Schwerdtfeger, P.

Other

Schwerdtfeger, P.Chemistry of the superheavy elements. : AMER CHEMICAL SOC.
[Oral Presentation]Authored by: Schwerdtfeger, P.
Schwerdtfeger, P. (2004, May). The search for parity violation in chiral molecules: Is nature left or right handed?. Presented at Suhl, Germany. : Massey University.
[Oral Presentation]Authored by: Schwerdtfeger, P.
Schwerdtfeger, P. (2004, August). From relativistic to electroweak electronic structure theory. Presented at Suhl, Germany. : Massey University, Institute of Fundamental Sciences.
[Oral Presentation]Authored by: Schwerdtfeger, P.

Supervision and Teaching

Summary of Doctoral Supervision

Position Current Completed
Supervisor 4 9
CoSupervisor 9 0

Current Doctoral Supervision

Supervisor of:

CoSupervisor of:

  • Edison Florez Hincapie - PhD
    Melting simulations of molecular systems
  • Ossama Yahiaoui - PhD
    Synthesis and Analysis of Multi-Substituted Bullvalenes
  • Odile Rosette Smits - PhD
    Phase Transitions in Rare Gas Systems Under High Pressure
  • Cong Yao - PhD
    Minimisation of mean distortions and Teichmuller Theory
  • Ashar Jamil Malik - PhD
    Exploring Deep Phylogenies Using Protein Structures
  • William Irvine - PhD
    Molecular Dynamics Simulations of Protein-Membrane Interactions Focusing on PI3Ká and Its Oncogenic Mutants
  • Ivan Welsh - PhD
    On Using Automated Algorithms to Parameterise Molecules for Molecular Dynamics Simulations and Investigating Suitable Ensembles for the Simulation of Naphthalimide Monolayers
  • Sophie Shamailov - PhD
    Quantum description of dark solitons in one-dimensional quantum gases

Completed Doctoral Supervision

Supervisor of:

  • 2015 - Lukas Nico Wirz - PhD
    Graph Theoretic and Electronic Properties of Fullerenes and Biasing Molecular Modelling Simulations with Experimental Residual Dipolar Couplings
  • 2015 - Mustafa Hasanbulli - PhD
    Confined Atomic Systems
  • 2011 - Susan Biering - PhD
    The unusual structure of the mercury chalcogenides: Relativistic effects in the solid state
  • 2010 - Christian Thierfelder - PhD
    A relativistic treatment of atoms and molecules: From relativity to electroweak interaction
  • 2009 - Andreas Hermann - PhD
    Ab initio calculations of water and ice: Structural, electronic, and optical properties
  • 2008 - Brian Michael Vest - PhD
    The electronic, structural and magnetic properties of the Chromium Dihalides: From the gas-phase to the solid-state
  • 2008 - Behnam Assadollahzadeh - PhD
    A Systematic Search for the Global Minimum structures of Cs, Sn and Au clusters and corresponding electronic properties.
  • 2005 - Miss Nicola Gaston - PhD
    Mercury Clusters - From van der Waals Molecules to the Metallic Solid
  • 2005 - Mr Ivan Lim - PhD
    Static Electric Dipole Polarizabilities of Atoms and Molecules.

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