Michael Odelius
Stockholm University
Faculty Member, Physics
Sweden
My co-authors include
Veniamin Borin
irene conti
Professor Nicolas Ferré
My Publications
Hydrogen bond effects in multimode nuclear dynamics of acetic acid observed via resonan...
The Journal of Chemical Physics
June 2021
Modern quantum chemistry with [Open]Molcas
The Journal of Chemical Physics
June 2020
Setting the stage for theoretical x-ray spectra of the H2S molecule with multi-configur...
The Journal of Chemical Physics
March 2020
Ultrafast dynamics of photo-excited 2-thiopyridone: Theoretical insights into triplet s...
Structural Dynamics
March 2020
A combined multi-reference pump-probe simulation method with application to XUV signatu...
The Journal of Chemical Physics
September 2019
Ab initio simulations of complementary K-edges and solvatization effects for detection ...
The Journal of Chemical Physics
September 2019
Nuclear dynamics in resonant inelastic X-ray scattering and X-ray absorption of methanol
The Journal of Chemical Physics
June 2019
Geometrical and energetical structural changes in organic dyes for dye-sensitized solar...
Physical Chemistry Chemical Physics
January 2016
Comment on “State-Dependent Electron Delocalization Dynamics at the Solute-Solvent Inte...
Physical Review Letters
March 2014
Solvent Dependence of the Electronic Structure of I – and I 3 –
The Journal of Physical Chemistry
March 2014
Electronic Structure of TiO 2 /CH 3 NH 3 PbI 3 Perovskite Solar Cell Interfaces
The Journal of Physical Chemistry Letters
February 2014
From Ligand Fields to Molecular Orbitals: Probing the Local Valence Electronic Structu...
The Journal of Physical Chemistry
December 2013
Hydration Dynamics of Aqueous Nitrate
The Journal of Physical Chemistry
March 2013
Zero-field splitting in nickel(II) complexes: A comparison of DFT and multi-configurati...
The Journal of Chemical Physics
February 2013
Collective hydrogen-bond dynamics dictates the electronic structure of aqueous I3−
Physical Chemistry Chemical Physics
January 2013
The rotation of NO3−as a probe of molecular ion - water interactions
EPJ Web of Conferences
January 2013
Coherent wave packet dynamics in photo-excited Nal
EPJ Web of Conferences
January 2013
Mapping chemical bonding of reaction intermediates with femtosecond X-ray laser spectro...
EPJ Web of Conferences
January 2013
Ab Initio Calculations of X-ray Spectra: Atomic Multiplet and Molecular Orbital Effects...
The Journal of Physical Chemistry Letters
December 2012
Dissecting Local Atomic and Intermolecular Interactions of Transition-Metal Ions in Sol...
The Journal of Physical Chemistry Letters
December 2012
Ultrafast Proton Dynamics in Aqueous Amino Acid Solutions Studied by Resonant Inelastic...
The Journal of Physical Chemistry
November 2012
Cations Strongly Reduce Electron-Hopping Rates in Aqueous Solutions
Journal of the American Chemical Society
August 2011
H-bond switching and ligand exchange dynamics in aqueous ionic solution
Chemical Physics Letters
February 2011
Mapping the frontier electronic structures of triphenylamine based organic dyes at TiO2...
Physical Chemistry Chemical Physics
January 2011
Photoemission core-level shifts reveal the thiolate-Au(111) interface
Physical Review B
August 2010
Spin−Orbit Coupling and Metal−Ligand Interactions in Fe(II), Ru(II), and Os(II) Complexes
The Journal of Physical Chemistry C
June 2010
Cooperativity in Surface Bonding and Hydrogen Bonding of Water and Hydroxyl at Metal Su...
The Journal of Physical Chemistry C
June 2010
Large Angular Jump Mechanism Observed for Hydrogen Bond Exchange in Aqueous Perchlorate...
Science
May 2010
Electronic and molecular structures of organic dye/TiO2 interfaces for solar cell appli...
Physical Chemistry Chemical Physics
January 2010
Information Content in O[1s] K-edge X-ray Emission Spectroscopy of Liquid Water
The Journal of Physical Chemistry A
July 2009
Real-Time Evolution of the Valence Electronic Structure in a Dissociating Molecule
Physical Review Letters
June 2009
Ultrafast Dynamics of Hydrogen Bond Exchange in Aqueous Ionic Solutions
The Journal of Physical Chemistry
June 2009
Solvent dependent structural perturbations of chemical reaction intermediates visualize...
The Journal of Chemical Physics
April 2009
Molecular dynamics simulations of fine structure in oxygen K -edge x-ray emission sp...
Physical Review B
April 2009
The structure of the Au(111)/methylthiolate interface: New insights from near-edge x-ra...
The Journal of Chemical Physics
March 2009
Ultrafast Dynamics of Hydrogen Bond Exchange in Aqueous Ionic Solutions
January 2009
Valence electronic structure of ruthenium based complexes probed by photoelectron spect...
Chemical Physics Letters
October 2008
Diffraction and IR/Raman data do not prove tetrahedral water
The Journal of Chemical Physics
August 2008
Electronic structure effects in liquid water studied by photoelectron spectroscopy and ...
Chemical Physics Letters
July 2008
Interface electronic states and molecular structure of a triarylamine based hole conduc...
The Journal of Chemical Physics
May 2008
Probing the Electron Delocalization in Liquid Water and Ice at Attosecond Time Scales
Physical Review Letters
November 2007
Dynamical core-hole screening in the x-ray absorption spectra of hydrogenated carbon na...
Physical Review B
October 2007
Theoretical X-ray absorption investigation of the uniaxial compression of hexagonal gra...
Canadian Journal of Chemistry
October 2007
Structure and Bonding of the Water−Hydroxyl Mixed Phase on Pt(111)
The Journal of Physical Chemistry C
October 2007
Isotope effects in liquid water probed by x-ray Raman spectroscopy
Physical Review B
July 2007
Frontier electronic structures of Ru(tcterpy)(NCS)3 and Ru(dcbpy)2(NCS)2: A photoelectr...
The Journal of Chemical Physics
June 2007
Electronic and Molecular Surface Structure of a Polyene−Diphenylaniline Dye Adsorbed fr...
The Journal of Physical Chemistry C
June 2007
Isotope quantum effects in the electron momentum density of water
The Journal of Chemical Physics
April 2007
Utility of High Performance Computing Facilities for the Calculation of the Theoretical...
January 2007
Are recent water models obtained by fitting diffraction data consistent with infrared/R...
The Journal of Chemical Physics
December 2006
The local structure of protonated water from x-ray absorption and density functional th...
The Journal of Chemical Physics
May 2006
Theoretical study of ion desorption from poly-(methyl methacrylate) and poly-(isopropen...
The Journal of Chemical Physics
March 2006
Auger decay calculations with core-hole excited-state molecular-dynamics simulations of...
The Journal of Chemical Physics
February 2006
X-ray absorption spectrum of liquid water from molecular dynamics simulations: Asymmetr...
Physical Review B
January 2006
Ultrafast Core-Hole-Induced Dynamics in Water Probed by X-Ray Emission Spectroscopy
Physical Review Letters
June 2005
Half or full core hole in density functional theory X-ray absorption spectrum calculati...
Physical Chemistry Chemical Physics
January 2005
X-ray absorption spectra of water within a plane-wave Car-Parrinello molecular dynamics...
The Journal of Chemical Physics
November 2004
Ultrafast Molecular Dissociation of Water in Ice
Physical Review Letters
September 2004
Surface structure of thin ice films
Chemical Physics Letters
September 2004
Photodissociation of diiodomethane in acetonitrile solution and fragment recombination ...
The Journal of Chemical Physics
August 2004
s-Tetrazine in Aqueous Solution: A Density Functional Study of Hydrogen Bonding and El...
The Journal of Physical Chemistry A
March 2004
Hydrogen bonding between adsorbed deprotonated glycine molecules on Cu(110)
The Journal of Chemical Physics
December 2003
Excited state geometries within time-dependent and restricted open-shell density functi...
Journal of Molecular Structure THEOCHEM
July 2003
Bi-isonicotinic acid on rutile (110): calculated molecular and electronic structure
Surface Science
April 2003
Experimental evidence for sub-3-fs charge transfer from an aromatic adsorbate to a semi...
Nature
August 2002
Electronic structure effects from hydrogen bonding in the liquid phase and in chemisorp...
Journal of Synchrotron Radiation
March 2001
Mixed Molecular and Dissociative Water Adsorption on MgO[100]
Physical Review Letters
May 1999
Combined MD simulation - NMR relaxation studies of molecular motion and intermolecular ...
January 1999
Quadrupolar Relaxation of 21 Ne, 83 Kr, and 131 Xe Dissolved in Acetonitrile. A Molecu...
The Journal of Physical Chemistry A
December 1997
Two Dimensional Ice Adsorbed on Mica Surface
Physical Review Letters
April 1997
Spin dynamics under the Hamiltonian varying with time in discrete steps: Molecular dyna...
The Journal of Chemical Physics
March 1996
A Model Glycosidic Linkage: An ab Initio Geometry Optimization Study of 2-Cyclohexoxyte...
The Journal of Physical Chemistry
August 1995
Molecular dynamics simulation of the zero‐field splitting fluctuations in aqueous Ni(II)
The Journal of Chemical Physics
August 1995
Molecular dynamics simulation of nuclear spin relaxation of 7Li+ in water
Journal of the Chemical Society Faraday Transactions
January 1995
Molecular Dynamics Simulations of Quadrupolar Relaxation of 131Xe in Methanol. An Ellip...
The Journal of Physical Chemistry
November 1994
Molecular dynamics simulations of quadrupolar relaxation of131Xe in carbon tetrachlorid...
Molecular Physics
June 1994
Molecular Dynamics Simulation of Sucrose in Aqueous and Dimethyl Sulfoxide Solution.
Acta Chemica Scandinavica
January 1994
Simple non-empirical calculations of the zero-field splitting in bis(aquo) bis(malonato...
January 1994
Intermolecular Dipole-Dipole Relaxation. A Molecular Dynamics Simulation
Journal of Magnetic Resonance Series A
December 1993
Normal coordinate analysis of the zero-field splitting in octahedral NiF4-6
Molecular Physics
April 1993
Magnetic relaxation of xenon‐131 dissolved in benzene. A study by molecular dynamics an...
The Journal of Chemical Physics
January 1993
Simple non-empirical calculations of the zero field splitting in transition metal systems
Molecular Physics
December 1991
Simple nonempirical calculations of the zero-field splitting in transition metal system...
International Journal of Quantum Chemistry
March 1990
AB Initio Calculations of Zero-Field Splitting in Nickel(II) Complexes: Implications fo...
January 1990
