All Stories

  1. Hydrogen bond effects in multimode nuclear dynamics of acetic acid observed via resonant x-ray scattering

    Article • The Journal of Chemical Physics, June 2021, American Institute of Physics

    Michael Odelius, Dr. Sergey P. Polyutov

  2. Modern quantum chemistry with [Open]Molcas

    Article • The Journal of Chemical Physics, June 2020, American Institute of Physics

    Veniamin Borin, Professor Nicolas Ferré, Michael Odelius, Thomas Pedersen, Markus Reiher, Luis Seijo, valera veryazov, irene conti, Igor Schapiro, Dr. Dumitru-Claudiu Sergentu

  3. Setting the stage for theoretical x-ray spectra of the H2S molecule with multi-configurational quantum chemical calculations of the energy landscape

    Article • The Journal of Chemical Physics, March 2020, American Institute of Physics

    Michael Odelius

  4. Ultrafast dynamics of photo-excited 2-thiopyridone: Theoretical insights into triplet state population and proton transfer pathways

    Article • Structural Dynamics, March 2020, American Institute of Physics

    Michael Odelius

  5. A combined multi-reference pump-probe simulation method with application to XUV signatures of ultrafast methyl iodide photodissociation

    Article • The Journal of Chemical Physics, September 2019, American Institute of Physics

    Michael Odelius

  6. Ab initio simulations of complementary K-edges and solvatization effects for detection of proton transfer in aqueous 2-thiopyridone

    Article • The Journal of Chemical Physics, September 2019, American Institute of Physics

    Michael Odelius, Benjamin Van Kuiken

  7. Nuclear dynamics in resonant inelastic X-ray scattering and X-ray absorption of methanol

    Article • The Journal of Chemical Physics, June 2019, American Institute of Physics

    Michael Odelius, Dr. Sergey P. Polyutov

  8. Geometrical and energetical structural changes in organic dyes for dye-sensitized solar cells probed using photoelectron spectroscopy and DFT

    Article • Physical Chemistry Chemical Physics, January 2016, Royal Society of Chemistry

    Michael Odelius

  9. Comment on “State-Dependent Electron Delocalization Dynamics at the Solute-Solvent Interface: Soft-X-ray Absorption Spectroscopy and Ab Initio Calculations”

    Article • Physical Review Letters, March 2014, American Physical Society (APS)

    Michael Odelius

  10. Solvent Dependence of the Electronic Structure of I– and I3–

    Article • The Journal of Physical Chemistry B, March 2014, American Chemical Society (ACS)

    Michael Odelius, Professor Anders Hagfeldt

  11. Electronic Structure of TiO2/CH3NH3PbI3 Perovskite Solar Cell Interfaces

    Article • The Journal of Physical Chemistry Letters, January 2014, American Chemical Society (ACS)

    Michael Odelius

  12. From Ligand Fields to Molecular Orbitals: Probing the Local Valence Electronic Structure of Ni2+ in Aqueous Solution with Resonant Inelastic X-ray Scattering

    Article • The Journal of Physical Chemistry B, December 2013, American Chemical Society (ACS)

    Michael Odelius, Dr Piter S Miedema

  13. Hydration Dynamics of Aqueous Nitrate

    Article • The Journal of Physical Chemistry B, March 2013, American Chemical Society (ACS)

    Michael Odelius

  14. Zero-field splitting in nickel(II) complexes: A comparison of DFT and multi-configurational wavefunction calculations

    Article • The Journal of Chemical Physics, February 2013, American Institute of Physics

    Michael Odelius

  15. Collective hydrogen-bond dynamics dictates the electronic structure of aqueous I3−

    Article • Physical Chemistry Chemical Physics, January 2013, Royal Society of Chemistry

    Michael Odelius, Professor Anders Hagfeldt

  16. The rotation of NO3−as a probe of molecular ion - water interactions

    Article • EPJ Web of Conferences, January 2013, EDP Sciences

    Michael Odelius

  17. Coherent wave packet dynamics in photo-excited Nal

    Article • EPJ Web of Conferences, January 2013, EDP Sciences

    Michael Odelius

  18. Mapping chemical bonding of reaction intermediates with femtosecond X-ray laser spectroscopy

    Article • EPJ Web of Conferences, January 2013, EDP Sciences

    Michael Odelius

  19. Ab Initio Calculations of X-ray Spectra: Atomic Multiplet and Molecular Orbital Effects in a Multiconfigurational SCF Approach to the L-Edge Spectra of Transition Metal Complexes

    Article • The Journal of Physical Chemistry Letters, November 2012, American Chemical Society (ACS)

    Michael Odelius

  20. Dissecting Local Atomic and Intermolecular Interactions of Transition-Metal Ions in Solution with Selective X-ray Spectroscopy

    Article • The Journal of Physical Chemistry Letters, November 2012, American Chemical Society (ACS)

    Michael Odelius

  21. Ultrafast Proton Dynamics in Aqueous Amino Acid Solutions Studied by Resonant Inelastic Soft X-ray Scattering

    Article • The Journal of Physical Chemistry B, November 2012, American Chemical Society (ACS)

    Michael Odelius

  22. Cations Strongly Reduce Electron-Hopping Rates in Aqueous Solutions

    Article • Journal of the American Chemical Society, August 2011, American Chemical Society (ACS)

    Michael Odelius

  23. H-bond switching and ligand exchange dynamics in aqueous ionic solution

    Article • Chemical Physics Letters, February 2011, Elsevier

    Michael Odelius

  24. Mapping the frontier electronic structures of triphenylamine based organic dyes at TiO2interfaces

    Article • Physical Chemistry Chemical Physics, January 2011, Royal Society of Chemistry

    Michael Odelius, Associate Prof. Martin Magnuson

  25. Photoemission core-level shifts reveal the thiolate-Au(111) interface

    Article • Physical Review B, August 2010, American Physical Society (APS)

    Michael Odelius

  26. Large Angular Jump Mechanism Observed for Hydrogen Bond Exchange in Aqueous Perchlorate Solution

    Article • Science, May 2010, American Association for the Advancement of Science

    Michael Odelius

  27. Spin−Orbit Coupling and Metal−Ligand Interactions in Fe(II), Ru(II), and Os(II) Complexes

    Article • The Journal of Physical Chemistry C, May 2010, American Chemical Society (ACS)

    Michael Odelius

  28. Cooperativity in Surface Bonding and Hydrogen Bonding of Water and Hydroxyl at Metal Surfaces

    Article • The Journal of Physical Chemistry C, May 2010, American Chemical Society (ACS)

    Michael Odelius

  29. Electronic and molecular structures of organic dye/TiO2 interfaces for solar cell applications: a core level photoelectron spectroscopy study

    Article • Physical Chemistry Chemical Physics, January 2010, Royal Society of Chemistry

    Michael Odelius

  30. Information Content in O[1s] K-edge X-ray Emission Spectroscopy of Liquid Water

    Article • The Journal of Physical Chemistry A, July 2009, American Chemical Society (ACS)

    Michael Odelius

  31. Real-Time Evolution of the Valence Electronic Structure in a Dissociating Molecule

    Article • Physical Review Letters, June 2009, American Physical Society (APS)

    Michael Odelius

  32. Ultrafast Dynamics of Hydrogen Bond Exchange in Aqueous Ionic Solutions

    Article • The Journal of Physical Chemistry B, May 2009, American Chemical Society (ACS)

    Michael Odelius

  33. Molecular dynamics simulations of fine structure in oxygen K -edge x-ray emission spectra of liquid water and ice

    Article • Physical Review B, April 2009, American Physical Society (APS)

    Michael Odelius

  34. Solvent dependent structural perturbations of chemical reaction intermediates visualized by time-resolved x-ray diffraction

    Article • The Journal of Chemical Physics, April 2009, American Institute of Physics

    Michael Odelius

  35. The structure of the Au(111)/methylthiolate interface: New insights from near-edge x-ray absorption spectroscopy and x-ray standing waves

    Article • The Journal of Chemical Physics, March 2009, American Institute of Physics

    Michael Odelius

  36. Ultrafast Dynamics of Hydrogen Bond Exchange in Aqueous Ionic Solutions

    Article • January 2009, Optical Society of America (OSA)

    Michael Odelius

  37. Valence electronic structure of ruthenium based complexes probed by photoelectron spectroscopy at high kinetic energy (HIKE) and modeled by DFT calculations

    Article • Chemical Physics Letters, October 2008, Elsevier

    Michael Odelius

  38. Diffraction and IR/Raman data do not prove tetrahedral water

    Article • The Journal of Chemical Physics, August 2008, American Institute of Physics

    Michael Odelius, Dr Kjartan Thor Wikfeldt

  39. Electronic structure effects in liquid water studied by photoelectron spectroscopy and density functional theory

    Article • Chemical Physics Letters, July 2008, Elsevier

    Michael Odelius

  40. Interface electronic states and molecular structure of a triarylamine based hole conductor on rutile TiO2(110)

    Article • The Journal of Chemical Physics, May 2008, American Institute of Physics

    Michael Odelius

  41. Probing the Electron Delocalization in Liquid Water and Ice at Attosecond Time Scales

    Article • Physical Review Letters, November 2007, American Physical Society (APS)

    Michael Odelius

  42. Dynamical core-hole screening in the x-ray absorption spectra of hydrogenated carbon nanotubes and graphene

    Article • Physical Review B, October 2007, American Physical Society (APS)

    Michael Odelius

  43. Theoretical X-ray absorption investigation of the uniaxial compression of hexagonal graphite

    Article • Canadian Journal of Chemistry, October 2007, Canadian Science Publishing

    Michael Odelius

  44. Structure and Bonding of the Water−Hydroxyl Mixed Phase on Pt(111)

    Article • The Journal of Physical Chemistry C, September 2007, American Chemical Society (ACS)

    Michael Odelius

  45. Isotope effects in liquid water probed by x-ray Raman spectroscopy

    Article • Physical Review B, July 2007, American Physical Society (APS)

    Michael Odelius

  46. Frontier electronic structures of Ru(tcterpy)(NCS)3 and Ru(dcbpy)2(NCS)2: A photoelectron spectroscopy study

    Article • The Journal of Chemical Physics, June 2007, American Institute of Physics

    Michael Odelius

  47. Electronic and Molecular Surface Structure of a Polyene−Diphenylaniline Dye Adsorbed from Solution onto Nanoporous TiO2

    Article • The Journal of Physical Chemistry C, May 2007, American Chemical Society (ACS)

    Michael Odelius, Professor Anders Hagfeldt

  48. Isotope quantum effects in the electron momentum density of water

    Article • The Journal of Chemical Physics, April 2007, American Institute of Physics

    Michael Odelius

  49. Utility of High Performance Computing Facilities for the Calculation of the Theoretical X-ray Absorption Spectra of Solids

    Article • January 2007, Institute of Electrical & Electronics Engineers (IEEE)

    Michael Odelius

  50. Are recent water models obtained by fitting diffraction data consistent with infrared/Raman and x-ray absorption spectra?

    Article • The Journal of Chemical Physics, December 2006, American Institute of Physics

    Michael Odelius

  51. The local structure of protonated water from x-ray absorption and density functional theory

    Article • The Journal of Chemical Physics, May 2006, American Institute of Physics

    Michael Odelius

  52. Theoretical study of ion desorption from poly-(methyl methacrylate) and poly-(isopropenyl acetate) thin films through core excitation

    Article • The Journal of Chemical Physics, March 2006, American Institute of Physics

    Michael Odelius

  53. Auger decay calculations with core-hole excited-state molecular-dynamics simulations of water

    Article • The Journal of Chemical Physics, February 2006, American Institute of Physics

    Michael Odelius

  54. X-ray absorption spectrum of liquid water from molecular dynamics simulations: Asymmetric model

    Article • Physical Review B, January 2006, American Physical Society (APS)

    Michael Odelius

  55. Ultrafast Core-Hole-Induced Dynamics in Water Probed by X-Ray Emission Spectroscopy

    Article • Physical Review Letters, June 2005, American Physical Society (APS)

    Michael Odelius

  56. Half or full core hole in density functional theory X-ray absorption spectrum calculations of water?

    Article • Physical Chemistry Chemical Physics, January 2005, Royal Society of Chemistry

    Michael Odelius

  57. X-ray absorption spectra of water within a plane-wave Car-Parrinello molecular dynamics framework

    Article • The Journal of Chemical Physics, November 2004, American Institute of Physics

    Michael Odelius

  58. Ultrafast Molecular Dissociation of Water in Ice

    Article • Physical Review Letters, September 2004, American Physical Society (APS)

    Michael Odelius

  59. Surface structure of thin ice films

    Article • Chemical Physics Letters, September 2004, Elsevier

    Michael Odelius

  60. Photodissociation of diiodomethane in acetonitrile solution and fragment recombination into iso-diiodomethane studied with ab initio molecular dynamics simulations

    Article • The Journal of Chemical Physics, August 2004, American Institute of Physics

    Michael Odelius

  61. s-Tetrazine in Aqueous Solution:  A Density Functional Study of Hydrogen Bonding and Electronic Excitations

    Article • The Journal of Physical Chemistry A, February 2004, American Chemical Society (ACS)

    Michael Odelius

  62. Hydrogen bonding between adsorbed deprotonated glycine molecules on Cu(110)

    Article • The Journal of Chemical Physics, December 2003, American Institute of Physics

    Michael Odelius

  63. Excited state geometries within time-dependent and restricted open-shell density functional theories

    Article • Journal of Molecular Structure THEOCHEM, July 2003, Elsevier

    Michael Odelius

  64. Bi-isonicotinic acid on rutile (110): calculated molecular and electronic structure

    Article • Surface Science, April 2003, Elsevier

    Michael Odelius

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

    Article • Nature, August 2002, Springer Science + Business Media

    Michael Odelius

  66. Electronic structure effects from hydrogen bonding in the liquid phase and in chemisorption: an integrated theory and experimental effort

    Article • Journal of Synchrotron Radiation, March 2001, International Union of Crystallography

    Michael Odelius

  67. Mixed Molecular and Dissociative Water Adsorption on MgO[100]

    Article • Physical Review Letters, May 1999, American Physical Society (APS)

    Michael Odelius

  68. Combined MD simulation - NMR relaxation studies of molecular motion and intermolecular interactions

    Article • January 1999, Elsevier

    Michael Odelius

  69. Quadrupolar Relaxation of21Ne,83Kr, and131Xe Dissolved in Acetonitrile. A Molecular Dynamics Study

    Article • The Journal of Physical Chemistry A, December 1997, American Chemical Society (ACS)

    Michael Odelius

  70. Two Dimensional Ice Adsorbed on Mica Surface

    Article • Physical Review Letters, April 1997, American Physical Society (APS)

    Michael Odelius

  71. Spin dynamics under the Hamiltonian varying with time in discrete steps: Molecular dynamics-based simulation of electron and nuclear spin relaxation in aqueous nickel(II)

    Article • The Journal of Chemical Physics, March 1996, American Institute of Physics

    Michael Odelius

  72. A Model Glycosidic Linkage: An ab Initio Geometry Optimization Study of 2-Cyclohexoxytetrahydropyran

    Article • The Journal of Physical Chemistry, August 1995, American Chemical Society (ACS)

    Michael Odelius

  73. Molecular dynamics simulation of the zero-field splitting fluctuations in aqueous Ni(II)

    Article • The Journal of Chemical Physics, August 1995, American Institute of Physics

    Michael Odelius

  74. Molecular dynamics simulation of nuclear spin relaxation of 7Li+ in water

    Article • Journal of the Chemical Society Faraday Transactions, January 1995, Royal Society of Chemistry

    Michael Odelius

  75. Molecular Dynamics Simulations of Quadrupolar Relaxation of 131Xe in Methanol. An Ellipsoidal Picture of the Electric Field Gradient Tensor

    Article • The Journal of Physical Chemistry, November 1994, American Chemical Society (ACS)

    Michael Odelius

  76. Molecular dynamics simulations of quadrupolar relaxation of131Xe in carbon tetrachloride, acetonitrile, and methanol

    Article • Molecular Physics, June 1994, Taylor & Francis

    Michael Odelius

  77. Molecular Dynamics Simulation of Sucrose in Aqueous and Dimethyl Sulfoxide Solution.

    Article • Acta Chemica Scandinavica, January 1994, Danish Chemical Society

    Michael Odelius

  78. Simple non-empirical calculations of the zero-field splitting in bis(aquo) bis(malonato) nickel(II)

    Article • January 1994

    Michael Odelius

  79. Intermolecular Dipole-Dipole Relaxation. A Molecular Dynamics Simulation

    Article • Journal of Magnetic Resonance Series A, December 1993, Elsevier

    Michael Odelius

  80. Normal coordinate analysis of the zero-field splitting in octahedral NiF4-6

    Article • Molecular Physics, April 1993, Taylor & Francis

    Michael Odelius

  81. Magnetic relaxation of xenon-131 dissolved in benzene. A study by molecular dynamics and Monte Carlo simulations

    Article • The Journal of Chemical Physics, January 1993, American Institute of Physics

    Michael Odelius

  82. Simple non-empirical calculations of the zero field splitting in transition metal systems

    Article • Molecular Physics, December 1991, Taylor & Francis

    Michael Odelius

  83. Simple nonempirical calculations of the zero-field splitting in transition metal systems: I. The Ni(II)-Water complexes

    Article • International Journal of Quantum Chemistry, March 1990, Wiley

    Michael Odelius

  84. AB Initio Calculations of Zero-Field Splitting in Nickel(II) Complexes: Implications for Electron and Nuclear Spin Relaxation

    Article • January 1990, Springer Science + Business Media

    Michael Odelius