College of Sciences staff

Dr Krista Steenbergen staff profile picture

Contact details +64 (09) 414 0800  ext. 43635

Dr Krista Steenbergen

Postdoctoral Fellow in Computational Chemistry/Physics

New Zealand Institute for Advanced Study

Research Expertise

Research Interests

  • Computational material science, from bulk to nanoscale
  • Thermodynamic properties of materials
  • Phase transitions
  • Material properties under pressure
  • Polymorphism in metals
  • Nanoscale materials for energy and catalytic applications

Thematics

21st Century Citizenship, Resource Development and Management, Health and Well-being

Area of Expertise

Field of research codes
Chemical Science (030000): Chemical Thermodynamics and Energetics (030602):
Condensed Matter Modelling and Density Functional Theory (020403): Condensed Matter Physics (020400): Optical Physics (020500):
Physical Chemistry (incl. Structural (030600):
Physical Sciences (020000):
Quantum Chemistry (030701):
Surfaces and Structural Properties of Condensed Matter (020406):
Theoretical and Computational Chemistry (030700)

Research Outputs

Journal

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.
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.
Steenbergen, KG., & Gaston, N. (2016). A Two-Dimensional Liquid Structure Explains the Elevated Melting Temperatures of Gallium Nanoclusters. Nano Letters. 16(1), 21-26
[Journal article]Authored by: Steenbergen, K.
Steenbergen, KG., & Gaston, N. (2015). Quantum Size Effects in the Size-Temperature Phase Diagram of Gallium: Structural Characterization of Shape-Shifting Clusters. Chemistry - A European Journal.
[Journal article]Authored by: Steenbergen, K.
Steenbergen, KG., & Gaston, N. (2013). Geometrically induced melting variation in gallium clusters from first principles. Physical Review B - Condensed Matter and Materials Physics. 88(16)
[Journal article]Authored by: Steenbergen, K.
Steenbergen, KG., & Gaston, N. (2013). First-principles melting of gallium clusters down to nine atoms: Structural and electronic contributions to melting. Physical Chemistry Chemical Physics. 15(37), 15325-15332
[Journal article]Authored by: Steenbergen, K.
Steenbergen, KG., & Gaston, N. (2014). Two worlds collide: Image analysis methods for quantifying structural variation in cluster molecular dynamics. Journal of Chemical Physics. 140(6)
[Journal article]Authored by: Steenbergen, K.
Steenbergen, KG., Gaston, N., Müller, C., & Paulus, B. (2014). Method of increments for the halogen molecular crystals: Cl, Br, and I. Journal of Chemical Physics. 141(12)
[Journal article]Authored by: Steenbergen, K.
Steenbergen, KG., Schebarchov, D., & Gaston, N. (2012). Electronic effects on the melting of small gallium clusters. Journal of Chemical Physics. 137(14)
[Journal article]Authored by: Steenbergen, K.
Ojha, U., Steenbergen, KG., & Gaston, N. (2015). Al<inf>20</inf><sup>+</sup> does melt, albeit above the bulk melting temperature of aluminium. Physical Chemistry Chemical Physics. 17(5), 3741-3748
[Journal article]Authored by: Steenbergen, K.
Ojha, U., Steenbergen, KG., & Gaston, N. (2013). How a single aluminum atom makes a difference to gallium: First-principles simulations of bimetallic cluster melting. Journal of Chemical Physics. 139(9)
[Journal article]Authored by: Steenbergen, K.
Trawney, D., Schlexer, P., Steenbergen, KG., Rabe, JP., Paulus, B., & Reissig, HU. (2015). Dense or porous packing? Two-dimensional self-assembly of star-shaped mono-, bi-, and terpyridine derivatives. ChemPhysChem. 16(5), 949-953
[Journal article]Authored by: Steenbergen, K.
Steenbergen, KG., Kern, JL., Wang, Z., Thompson, WH., & Laird, BB. (2016). Tunability of Gas-Expanded Liquids under Confinement: Phase Equilibrium and Transport Properties of Ethylene-Expanded Methanol in Mesoporous Silica. Journal of Physical Chemistry C. 120(9), 5010-5019
[Journal article]Authored by: Steenbergen, K.
Budau, JH., Paulus, B., & Steenbergen, KG. (2017). Theoretical investigation of the crystal structure of AlOF. Chemical Physics. 491, 112-117
[Journal article]Authored by: Steenbergen, K.
Luong, MV., Empizo, MJF., Cadatal-Raduban, M., Arita, R., Minami, Y., Shimizu, T., . . . Schwerdtferger, P. (2017). First-principles calculations of electronic and optical properties of LiCaAlF<inf>6</inf> and LiSrAlF<inf>6</inf> crystals as VUV to UV solid-state laser materials. Optical Materials. 65, 15-20
[Journal article]Authored by: Raduban, M., Steenbergen, K.
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.

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