Kungl. Tekniska Högskolan Royal Institute of Technology
School of Biotechnology
Department of
Theoretical Chemistry 		Top Illustration
 Home | Contact | People | Research | Publications | Internal docs | Courses | Links | Networks Site map

  Kersti Hermansson - Publication list 2004-2008

  
  • Comparison of methods for point-charge representation of electrostatic fields
    V. Dungrikaew, J. Limtrakul, K. Hermansson and M. Probst
    Int. Journ. Quant. Chem. 96, 17-22 (2004).

  • MD simulations of reduced CeO2: bulk and surface
    A. Gotte, K. Hermansson and M. Baudin 
    Surface Science 552, 273 (2004). 

  • Surface properties of ceria from first principles
    N. Skorodumova, M. Baudin and K. Hermansson
    Phys. Rev. B 69, 075401 (2004). 

  • MD simulations of Fe2+(aq) and Fe3+(aq)
    S. Amira, D. Spångberg, M. Probst and K. Hermansson
    J. Phys. Chem. B 108, 496 (2004).

  • Many-body potentials for aqueous Li+, Na+, Mg2+ and Al3+: Comparison of effective three-body potentials and poliarizable models
    D. Spångberg and K. Hermansson
    J. Chem. Phys. 120, 4829-4843 (2004).

  • The solvation of Li+ and Na+ in acetonitrile from ab initio-derived many-body ion-solvent  potentials
    D. Spångberg and K. Hermansson
    Chem. Phys. 300, 165-176 (2004).

  • A combined molecular dynamics + quantum mechanics method for investigation of  dynamical effects on local surface structures 
    B. Herschend, M. Baudin and K. Hermansson
    J. Chem. Phys. 120, 4939-4948 (2004).

  • Atomic and electronic structure of unreduced and reduced CeO2 surfaces: A first-principles study
    Z. Yang, T. K. Woo, M. Baudin and K. Hermansson
    J. Chem. Phys. 120, 7741 (2004).

  • X-ray and neutron diffraction studies and molecular dynamics simulations of  liquid DMSO
    U. Onthong, T. Megyes, I. Bakó, T. Radnai, T. Grósz , K. Hermansson and M. Probst
    Phys. Chem. Chem. Phys. 6,  2136 - 2144 (2004)

  • Derivation and evaluation of a flexible SPC model for liquid water
    S. Amira, D. Spångberg and  K. Hermansson
    Chemical Physics 303, 327-334 (2004)

  • Strong and weak adsorption of CO on CeO2 surfaces from first principles calculations
    Z. Yang, T. K. Woo and K. Hermansson
    Chem. Phys. Lett. 396, 384 (2004)

  • DFT plane-wave calculations of the Rh/MgO(001) interface
    S. Nokbin, J. Limtrakul and K. Hermansson
    Surface Science 556-558, 977-982 (2004). 

  • Molecular Dynamics Simulation of Lithium Iodide in Liquid Dimethylsulfoxide
    Usa Onthong; Tünde  Megyes; Imre Bako; Tamás Radnai; Kersti Hermansson; Michael Probst
    Chemical Physics Letters 401, 217-222 (2005).

  • First principles simulations of F centers in cubic SrTiO3
    J. Carrasco, F. Illas, N. Lopez, E.A. Kotomin, Yu.F. Zhukovskii, S. Piskunov, J. Maier and K. Hermansson
    Phys. stat. sol. (c) 2, 153-158 (2005).

  • Using MD Snapshots in ab initio and DFT Calculations: OH Vibrations in the First Hydration Shell around Li+(aq)
    Ljup?o Pejov, Daniel Spångberg and Kersti Hermansson
    J. Phys. Chem. A 109, 5144-5152 (2005).

  • Car-Parrinello Molecular Dynamics simulaton of Fe3+(aq)
    Sami Amira, Daniel Spångberg, Viktor Zelin, Michael Probst and Kersti Hermansson
    J. Phys. Chem. B 109, 14235-14242 (2005).

  • Distorted fivefold coordination of Cu2+(aq) from a Car-Parrinello Molecular Dynamics simulation
    Sami Amira, Daniel Spångberg, and Kersti Hermansson
    Physical Chemistry Chemical Physics (PCCP) 7, 2874-2880 (2005).

  • The interaction of cations and liquid water studied by resonant soft-X-ray absorption and emission spectroscopy
    J.-H. Guo, S. Kashtanov, D. Spångberg, J. Nordgren, K. Hermansson, Y. Luo and A. Augustsson
    Journal of Electron Spectroscopy and Related Phenomena 144, 287-290 (2005).

  • Structural and electronic properties of the (100) surface and bulk of alkaline-earth metal oxides
    N.V. Skorodumova, K. Hermansson and B. Johansson
    Phys. Rev. B 72, 125414 (2005)

  • Electronic structure of the CeO2(110) surface oxygen vacancy
    B. Herschend, M. Baudin and K. Hermansson
    Surface Science  599, 173-186 (2005)

  • MgO(001) Surface Phonons from ab initio Calculations
    Vladimir Shpakov, Anders Gotte, Michael Baudin, Tom Woo and Kersti Hermansson
    Phys. Rev. B 72, 195427 (2005)

  • An ab initio Study of CO Adsorption on Ceria(110)
    Carsten Müller, Christoph Freysoldt, Micael Baudin and Kersti Hermansson
    Chemical Physics 318, 180-190 (2005).

  • Influence of substrate dynamics on the CO-MgO(001) bonding - using MD snapshots in quantum-chemical calculations
    B. Herschend, M. Baudin and K. Hermansson
    J. Phys. Chem. B 110, 5473-5479 (2006)

  • CO adsorption on CeO2(110) using hybrid-DFT embedded-cluster calculations
    B. Herschend, M. Baudin and K. Hermansson
    Chemical Physics 328, 345-353 (2006)

  • OD vibrations and hydration structure in an Al3+(aq) solution from Car-Parrinello Molecular Dynamics simulation
    Sami Amira, Daniel Spångberg, and Kersti Hermansson
    J. Chem. Phys. 124, 104501-1 - 104501-13  (2006).

  • Effects of Zr-doping on stoichiometric and reduced ceria: A first-principles study
    Z. Yang, T. K. Woo, and K. Hermansson; J. Chem. Phys. 124, 224704-1 - 224704-7 (2006)
     
  • Adsorption of NO on unreduced and reduced CeO2 surfaces
    A plane-wave DFT study Zongxian Yang, Tom K. Woo, and Kersti Hermansson.
    Surface Science 600, 4953-4960 (2006)

  • Correlations between magnetic properties and bond formation in Rh/MgO(001)
    Christopher Castleton, Somkiat Nokbin and Kersti Hermansson
    Surface Science 601, 1218-1230 (2007)

  • Oxygen vacancy formation for transient structures on the CeO2(110) surface at 300 and 750K
    B. Herschend, M. Baudin and K. Hermansson
    J. Chem. Phys. 126, 234706-1--8  (2007)

  • The oxygen vacancy formation energy in Pd-doped ceria: a DFT+U study
    Zongxian Yang, Gaixia Luo, Zhansheng Lu and Kersti Hermansson
    The Journal of Chemical Physics 127, 074704-1--5 (2007)

  • Molecular dynamics study of oxygen self-diffusion in reduced CeO2
    A.Gotte, D. Spångberg, K. Hermansson, M. Baudin
    Solid State Ionics 178, 1421-1427 (2007)

  • Oxygen vacancy formation energy at the Pd/CeO2(111) interface
    Z. Yang, Z. Lu, G. Luo and K. Hermansson
    Phys. Lett. A. 369, 132-139 (2007)

  • Surface Properties of Rutile TiO2(110) from Molecular Dynamics and Lattice Dynamics at 300K: variable-charge model results
    Pavlin D. Mitev and Kersti Hermansson
    Surface science 601, 5359-5367 (2007)

  • Tuning  LDA+U for electron localizaton and structure at oxygen vacancies in ceria
    C.W.M. Castleton, J. Kullgren and K. Hermansson
    The Journal of Chemical Physics 127, 244704-1--11 (2007)

  • The electronic and reduction properties of Ce0.75Zr0.25O2(110)
    Zongxian Yang, Zhansheng Fu, Yanwei Wei and Kersti Hermansson
    Chem. Phys. Lett. 450, 286-291 (2008)

  • A reactive force field (ReaxFF) for zinc oxide
    David Raymand, Adri C.T. van Duin, Micael Baudin and Kersti Hermansson
    Surface Science 602,  1020-1031 (2008)

  • Charge transfer and polarisation in Rh/MgO
    C. W. M. Castleton, S. Nokbin and K. Hermansson
    J. Phys.: Conf. Ser. 100, 082027 (4pp)  (2008)

  • Structural and electronic properties of NM-doped ceria (NM = Pt, Rh): a first-principles study
    Yang ZY, Luo GX, Lu ZS, Woo TK, Hermansson K
    Journal of Physics-Condensed Matter 20, 035210  -1--7 (2008)  

  • Facilitated vacancy formation at Zr-doped ceria(111) surfaces
    Zongxian Yang, Yanwei Wei, Zhaoming Fu, Zhansheng Lu and Kersti Hermansson
    Surface Science 602, 1199-1206 (2008)

  • Application of the method of increments to the adsorption of CO on the CeO2(110) surface
    C. Müller, B. Herschend, K. Hermansson and B. Paulus
    The Journal of Chemical  Physics 128, 214701  (2008).

  • 2D calculation of anharmonic OH vibrations in a layered hydroxide crystal
    G. Gajewski G, P. D. Mitev, K. Hermansson
    The Journal of Chemical  Physics 129, 064502  (2008)

  • Pressure-induced OH frequency downshift in Brucite: frequency-distance and frequency-field correlations
    K. Hermansson, G. Gajewski, P. D. Mitev
    J. Phys.: Conf. Ser. 117 012018 (8pp) (2008)

  • Water adsorption beyond monolayer coverage on ZnO surfaces and nanoclusters
    David Raymand, Tomas Edvinsson, Daniel Spångberg, Adri van Duin, Kersti Hermansson
    Proc. SPIE, Vol. 7044, 70440E (13 pp) (2008)

  • The Origin of  the OH Vibrational Blueshift in the LiOH Crystal
    Kersti Hermansson, Greg Gajewski, Pavlin Mitev
    Journal of Physical Chemistry A 112, 13487-13494 (2008).

webmaster-at-theochem.kth.se