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





Krista G. Steenbergen (MU Marsden Postdoctoral Fellow)

Krista G. Centre for Theoretical Chemistry and Physics
Bob Tindall Bldg., NZ Institute for Advanced Study
Massey University (Albany Campus)
Private Bag 102904
North Shore MSC, Auckland
New Zealand
Phone +64 9 414 0800 ext. 43635

Email: K.G.Steenbergen@massey.ac.nz

Research interests:

  • nanoscale materials for energy and catalytic applications
  • computational material science, from bulk to nanoscale
  • thermodynamic properties of materials
  • phase transitions
  • material properties under pressure
  • polymorphism in metals

Research profiles:

Current research graphics:


    Graphic illustrating the thermodynamic
    principles of the 'interface pinning'
    method for bulk melting (developed by
    U. Pedersen). We utilze this clever method
    for first-principles simulations of
    bulk mercury melting.

    Using highly-accurate quantum chemical methods (coupled-cluster), we calculate
    the cohesive energy of various candidate cyrystal structures for superheavy Copernicium
    (element 112). Our ground state cohesive energy validates experimental measurements
    obtained by heavy ion nuclear fusion reactions
    .


Publications:

  • K.G. Steenbergen, E. Pahl, P. Schwerdtfeger. "Accurate, Large-Scale Density Functional Melting of Hg: Relativistic Effects Decrease Melting Temperature by 160 K", J. Phys. Chem. Lett. 8, 1407-1412 (2017).
  • T. Shimizu, M.V. Luong,..., K.G. Steenbergen, P. Schwerdtfeger. "High pressure band gap modification of LiCaAlF6", Apl. Phys. Lett. 110, 141902 (2017).
  • M.V. Luong, ..., K.G. Steenbergen, P. Schwerdtfeger. "First-principles calculations of electronic and optical properties of LiCaAlF6 and LiSrAlF6 crystals as VUV to UV solid-state laser materials", Opt. Mater. 65, 15-20 (2017).
  • K.G. Steenbergen, N. Gaston. "A 2D liquid structure explains the elevated melting temperatures of gallium nanoclusters", Nano Lett. 16, 21-26 (2016).
  • K.G. Steenbergen, J.L. Kern, Z. Wang, W.H. Thompson, B.B. Laird. "Tunability of Gas-Expanded Liquids Under Confinement: Phase Equilibrium and Transport Properties of Ethylene-Expanded Methanol in Mesoporous Silica", J. Phys. Chem. C 120, 5010-5019 (2016).
  • K.G. Steenbergen, N. Gaston. "Quantum Size Effects in the Size--Temperature Phase Diagram of Gallium: Structural Characterization of Shape-Shifting Clusters", Chem. Eur. J. 21, 2862-2869 (2015).
  • D. Trawny, P. Schlexer, K. Steenbergen, J.P. Rabe, B. Paulus, H. Reissig. "Dense or Porous Packing? 2D-Self-Assembly of Star-Shaped Mono-, Bi-, and Terpyridine Derivatives", Chem. Phys. Chem. 16, 949-953 (2015).
  • U. Ojha, K.G. Steenbergen, N. Gaston. "Al20+ does melt, albeit above the bulk melting temperature of aluminium", Phys. Chem. Chem. Phys. 17, 3741 (2015).
  • K.G. Steenbergen, N. Gaston, C. Müller, B. Paulus. "Method of increments for the halogen molecular crystals: Cl, Br and I", J. Chem. Phys. 141, 124707 (2014).
  • K.G. Steenbergen, N. Gaston. "Two worlds collide: Image analysis methods for quantifying structural variation in cluster molecular dynamics", J. Chem. Phys. 140, 064102 (2014).
  • K.G. Steenbergen, N. Gaston. "Geometrically induced melting variation in gallium clusters from first-principles", Phys. Rev. B 88, 161402(R) (2013).
  • K.G. Steenbergen, N. Gaston. "First-principles melting of gallium clusters down to nine atoms: structural and electronic contributions to melting", Phys. Chem. Chem. Phys. 15, 15325 (2013).
  • U. Ojha, K.G. Steenbergen, N. Gaston. "How a single aluminum atom makes a difference to gallium: first-principles simulations of bimetallic cluster melting", J. Chem. Phys. 139, 094309 (2013).
  • K.G. Steenbergen, D. Schebarchov, N. Gaston. "Electronic effects on the melting of small gallium clusters", J. Chem. Phys. 137, 144307 (2012).

Maintained by Peter Schwerdtfeger | Last updated: January, 2015 | Copyright 2014 | Massey University