2011



1. Phys. Rev. B Brief reports Intramolecular Soft Modes and Intermolecular Interactions in Liquid Acetone Open-access PDF, reprinted with permission from Sun, Hennies, Pietzsch, Kennedy, Schmitt, Strocov, Andersson, Berglund, Rubensson, Aidas, Gel'mukhanov, Odelius, and A. Föhlisch, Phys. Rev. B, 84, 132202, 2011. Copyright (2011) by the American Physical Society.
   
2. J. Am. Chem. Soc. Cations Strongly Reduce Electron Hopping Rates in Aqueous Solutions Open-access PDF, availible after free registration through the ACS Articles-on-Request policy.
   
3. Chem. Phys. Letters H-bond switching and ligand exchange dynamics in aqueous ionic solution Open-access PDF. Preprint reproduced by permission of Elsevier.
   
4. Phys. Chem. Chem. Phys. Mapping the frontier electronic structures of triphenylamine based organic dyes at TiO2 Interafaces Open-access PDF, reproduced by permission of the PCCP Owner Societies

   2010

   
   
5. Phys. Rev. B Photoemission core-level shifts reveal the thiolate-Au(111) interface Open-access PDF, reprinted with permission from Grönbeck and Odelius, Phys. Rev. B, 82, 085416, 2010. Copyright (2010) by the American Physical Society.
   
6. Science Large Angular Jump Mechanism Observed for Hydrogen Bond Exchange in Aqueous Perchlorate Solution View trailer at SLAC today Open-access PDF. This is the author's version of the work. It is posted here by permission of the AAAS for personal use, not for redistribution. The definitive version was published in Science {VOL 328, (21 May 2010)}, doi:10.1126/science.1187707
   
7. J. Phys. Chem. C Spin-Orbit Coupling and Metal-Ligand Interactions in Fe(II), Ru(II), and Os(II) Complexes Open-access PDF, availible after free registration through the ACS Articles-on-Request policy.
   
8. J. Phys. Chem. C Cooperativity in Surface- and Hydrogen-Bonding of Water and Hydroxyl at Metal Surfaces Open-access PDF, availible after free registration through the ACS Articles-on-Request policy.
   
9. Phys. Chem. Chem. Phys. Electronic and Molecular Structures of Organic Dye/TiO2 Interfaces for Solar Cell Applications, a Core Level Photoelectron Spectroscopy Study Open-access PDF, reproduced by permission of the PCCP Owner Societies

   2009

   
   
10. J. Phys. Chem. A Information content in O[1s] K-edge X-ray Emission Spectroscopy of liquid water Open-access PDF, availible after free registration through the ACS Articles-on-Request policy.
    
11. Phys. Rev. Letters Real-time evolution of the valence electronic structure in a dissociating molecule Editors' choice in Science Magazine
    
12. J. Phys. Chem. B Ultrafast Dynamics of Hydrogen Bond Exchange in Aqueous Electrolyte Solution Open-access PDF, availible after free registration through the ACS Articles-on-Request policy.
    
13. Phys. Rev. B Molecular dynamics simulations of fine structure in oxygen K-edge x-ray emission spectra of liquid water and ice
    
14. J. Chem. Phys. Solvent dependent structural perturbation to chemical rection intermediates visualised by time-resolved X-ray diffaraction
    
15. J. Chem. Phys. The structure of the Au(111)/methylthiolate interface: new insights from near-edge X-ray absorption spectroscopy and X-ray standing waves

    2008

    
    
16. Chem. Phys. Letters Valence Electronic Structure of Ruthenium Based Complexes Probed by Photoelectron Spectroscopy at (HIKE) High Kinetic Energy and Modeled by DFT Calculations
    
17. J. Chem. Phys. Diffraction and IR/Raman data do not prove tetrahedral water
    
18. J. Chem. Phys. Interface Electronic States and Molecular Structure of a Triarylamine based Hole-Conductor on Rutile TiO2(110)
    
19. Chem. Phys. Letters Electronic Structure Effects in Liquid Water Studied by Photoelectron Spectroscopy and Density Functional Theory

    2007

    
    
20. Phys. Rev. B Dynamical core-hole screening in the x-ray absorption spectra of hydrogenated carbon nanotubes and graphene
    
21. Phys. Rev. Letters Probing the Electron Delocalization in Liquid Water and Ice at Attosecond Time Scales SLAC highlight
    
22. J. of Phys. Chem. C Structure and Bonding of the Water-Hydroxyl Mixed Phase on Pt(111)
    
23. Can. J. Chem./Rev. can. chim. Theoretical X-ray absorption investigation of the uniaxial compression of hexagonal graphite
    
24. Phys. Rev. B Isotope Effects in Liquid Water probed by X-ray Raman spectroscopy
    
25. J. Chem. Phys. Frontier electronic structures of Ru(tcterpy)(NCS)3 and Ru(dcbpy)2(NCS)2: A photoelectron spectroscopy study
    
26. High Performance Computing Systems Utility of High Performance Computing Facilities for the Calculation of the Theoretical X-ray Absorption Spectra of Solids
    
27. J. of Phys. Chem. C Electronic and molecular surface structure of a polyene-diphenylaniline dye adsorbed from solution onto nanoporous TiO2
    
28. J. Chem. Phys. Isotope quantum effects in the electron momentum density of water

    2006

    
    
29. J. Chem. Phys. Are recent water models obtained by fitting diffraction data consistent with infrared/Raman and x-ray absorption spectra?
    
30. J. Chem. Phys. The local structure of protonated water from x-ray absorption and density functional theory
    
31. J. Chem. Phys. Theoretical study of ion desorption from poly-(methyl methacrylate) and poly-(isopropenyl acetate) thin films through core excitation
    
32. J. Chem. Phys. Auger decay calculations with core-hole excited-state molecular-dynamics simulations of water
    
33. Phys. Rev. B X-ray absorption spectrum of liquid water from molecular dynamics simulations: Asymmetric model

    2005

    
    
34. Phys. Chem. Chem. Phys. Half or full core hole in density functional theory X-ray absorption spectrum calculations of water? Open-access PDF, reproduced by permission of the PCCP Owner Societies
    
35. Phys. Rev. Letters Ultra-fast Core Hole Induced Dynamics in Water probed by X-ray Emission Spectroscopy --- ALS Highlight --- Article in ALS Activity Report 2005
    
36. Science Comment on - Energetics of Hydrogen Bond Network Rearrangements in Liquid Water

    2004

    
    
37. J. Chem. Phys. X-ray absorption spectra of water within a plane-wave Car-Parrinello molecular dynamics framework
    
38. Phys. Rev. Letters Ultra-fast Molecular Dissociation of Water in Ice
    
39. Chem. Phys. Letters Surface structure of thin ice films
    
40. J. Chem. Phys. Photo-dissociation of diiodomethane in acetonitrile solution and fragment recombination into iso-diiodomethane studied with ab initio molecular dynamics simulations.
    
41. Science The Structure of the First Coordination Shell in Liquid Water
    
42. J. of Phys. Chem. A s-Tetrazine in Aqueous Solution: A Density Functional Study of Hydrogen Bonding and Electronic Excitations

    2003

    
    
43. J. Molec. Struc. (THEOCHEM) Excited state geometries within time-dependent and restricted open-shell density functional theories
    
44. J. Chem. Phys. Hydrogen bonding between adsorbed deprotonated glycine molecules on Cu(110)
    
45. Surf. Sci. Biisonicotinic acid on rutile[110]: calculated molecular and electronic structure

    2002

    
    
46. Nature Experimental evidence for sub-3-fs charge transfer from an aromatic adsorbate to a semiconductor

    2001

    
    
47. Annual Report 2000/2001 C4 ETH, Zurich Ab initio Molecular Dynamics : Beyond ground states
    
48. J. Synchrotron Radiation Electronic structure effects from hydrogen bonding in the liquid phase and in chemisorption: an integrated theory and experimental effort

    1990-2000

    
    
49. Phys. Rev. Letters Mixed Molecular and Dissociative water adsorption on MgO[100].
    
50. Molecular dynamics : from classical to quantum methods Chapter 8:Combined MD simulation - NMR relaxation studies of molecular motion and intermolecular interactions
    
51. Phys. Rev. Letters Two Dimensional Ice Adsorbed on Mica Surface.
    
52. J. Phys. Chem. A Quadrupolar Relaxation of 21-Ne, 83-Kr, and 131-Xe Dissolved in Acetonitrile. A Molecular Dynamics Study.
    
53. J. Chem. Soc. Faraday Trans. Molecular Dynamics Simulation of Nuclear Spin Relaxation of 7-Li+ in Water For a reprint of the publication, please send me an e-mail.
    
54. J. Chem. Phys. Spin dynamics under the Hamiltonian varying with time in discete steps: Molecular dynamics-based simulation of electron and nuclear spin relaxation in aqueous nickel(II).
    
55. J. Chem. Phys. Molecular dynamics simulation of the zero-field splitting fluctuations in aqueous Ni(II)
    
56. J. Phys. Chem. A Model Glycosidic Linkage: An Ab Initio Geometry Optimization Study of 2-Cyclohexoxytetrahydropyran
    
57. Acta Chem. Scand. Molecular Dynamics Simulation of Sucrose in Aqueous and Dimethyl Sulfoxide Solution
    
58. Theor. Chim. Acta Simple Nonempirical Calculations of the Zero-Field Splitting in Bis(aquo) Bis(malonate) Nickel(II)
    
59. Ph. D. Thesis Molecular Dynamics Simulations of Intermolecular Mechanisms in Nuclear Spin Relaxation The summary of the thesis in PDF format
    
60. Mol. Phys. Molecular Dynamics Simulations of Quadrupolar Relaxation of 131Xe in Carbon Tetrachloride, Acetonitrile and Methanol For a reprint of the publication, please send me an e-mail.
    
61. J. Phys. Chem. Molecular Dynamics Simulations of Quadrupolar Relaxation of 131-Xe in Methanol. An Ellipsoidal Picture of the Electric Field Gradient Tensor
    
62. Mol. Phys. Normal Coordinate Analysis of the Zero-Field Splitting in Octahedral NiF$6 4-. I. Ab Initio Calculations For a reprint of the publication, please send me an e-mail.
    
63. J. Magn. Reson. Intermolecular Dipole-Dipole Relaxation. A Molecular Dynamics Simulation
    
64. J. Chem. Phys. Magnetic relaxation of xenon-131 dissolved in benzene. A study by molecular dynamics and Monte Carlo simulations
    
65. Mol. Phys. Simple Nonempirical Calculations of the Zero Field Splitting in Transition Metal Systems: II. NiF6 4- and Ni(II) Complexes with Mixed Ligands For a reprint of the publication, please send me an e-mail.
    
66. Int. J. Quantum Chem. Simple Nonempirical Calculations of the Zero-Field Splitting in Transition Metal Systems: I. The Ni(II) - Water Complexes For a reprint of the publication, please send me an e-mail.