List of works - Michael Odelius

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

scientific article published on 01 September 2019

A study of the water molecule using frequency control over nuclear dynamics in resonant X-ray scattering

scientific article published on 01 August 2017

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.

scientific article published on 26 November 2012

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

scientific article published on 01 September 2019

An ab initio CASSCF study of zero field splitting fluctuations in the octet ground state of aqueous [Gd(iii)(HPDO3A)(H2O)].

scientific article published in December 2017

Aqueous Solvation of Ammonia and Ammonium: Probing Hydrogen Bond Motifs with FT-IR and Soft X-ray Spectroscopy.

scientific article published on 15 August 2017

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

scientific article

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

scientific article published on 01 February 2006

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

article published in 2003

Cations strongly reduce electron-hopping rates in aqueous solutions

scientific article published on 04 August 2011

Collective hydrogen-bond dynamics dictates the electronic structure of aqueous I3(-).

scientific article published in December 2013

Communication: Direct evidence for sequential dissociation of gas-phase Fe(CO)5 via a singlet pathway upon excitation at 266 nm.

scientific article

Correlating Infrared and X-ray Absorption Energies for Molecular-Level Insight into Hydrogen Bond Making and Breaking in Solution

scientific article published on 11 June 2015

Cost and sensitivity of restricted active-space calculations of metal L-edge X-ray absorption spectra.

scientific article published on 27 October 2015

Density functional investigation and some optical experiments on dye-sensitized quantum dots

scientific article published on 8 October 2015

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

scientific article

Disentangling Transient Charge Density and Metal-Ligand Covalency in Photoexcited Ferricyanide with Femtosecond Resonant Inelastic Soft X-ray Scattering

scientific article published on 14 June 2018

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

scientific article published on 13 November 2012

Electronic Structure of CH3NH3PbX3 Perovskites: Dependence on the Halide Moiety

Electronic Structure of TiO2/CH3NH3PbI3 Perovskite Solar Cell Interfaces

scientific article published on 30 January 2014

Electronic and molecular structures of organic dye/TiO(2) interfaces for solar cell applications: a core level photoelectron spectroscopy study.

scientific article published on 6 January 2010

Elucidating the Mechanism of Zn(2+) Sensing by a Bipyridine Probe Based on Two-Photon Absorption

scientific article published on 5 August 2016

Erratum: "Restricted active space calculations of L-edge X-ray absorption spectra: From molecular orbitals to multiplet states" [J. Chem. Phys. 141, 124116 (2014)]

scientific article published on 01 February 2015

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

scientific article

Field-dependent paramagnetic relaxation enhancement in solutions of Ni(II): What happens above the NMR proton frequency of 1 GHz?

scientific article published on 24 April 2020

Fingerprints of electronic, spin and structural dynamics from resonant inelastic soft X-ray scattering in transient photo-chemical species.

scientific article published on 27 February 2018

From ligand fields to molecular orbitals: probing the local valence electronic structure of Ni(2+) in aqueous solution with resonant inelastic X-ray scattering

scientific article published on 12 December 2013

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

scientific article published on 26 November 2015

Gradual collapse of nuclear wave functions regulated by frequency tuned X-ray scattering

scientific article published on 7 March 2017

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

scientific article published on 23 June 2005

Hydration dynamics of aqueous nitrate

scientific article published on 18 March 2013

In-Situ Probing of H2O Effects on a Ru-Complex Adsorbed on TiO2 Using Ambient Pressure Photoelectron Spectroscopy

Information content in O[1s] K-edge X-ray emission spectroscopy of liquid water

scientific article published on 01 July 2009

Interdependent Electronic Structure, Protonation, and Solvatization of Aqueous 2-Thiopyridone

scientific article published on 19 June 2019

Ionization and photofragmentation of Ru3(CO)12 and Os3(CO)12

scientific article published on 01 October 2015

Large angular jump mechanism observed for hydrogen bond exchange in aqueous perchlorate solution

scientific article published on 01 May 2010

Mapping the frontier electronic structures of triphenylamine based organic dyes at TiO2 interfaces

scientific article published on 20 December 2010

Modern quantum chemistry with [Open]Molcas

scientific article published on 01 June 2020

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

scientific article published on 01 June 2019

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

scientific article

Photoelectron shake-ups as a probe of molecular symmetry: 4d XPS analysis of I3- in solution

scientific article published on 01 August 2018

Probing hydrogen bond strength in liquid water by resonant inelastic X-ray scattering

scientific article published on 04 March 2019

Quantum dots as an electron or hole acceptor: on some factors affecting charge transfer in dye-quantum dot composites

scientific article published on 01 October 2018

Restricted active space calculations of L-edge X-ray absorption spectra: from molecular orbitals to multiplet states

scientific article published on 01 September 2014

Selective gating to vibrational modes through resonant X-ray scattering

scientific article (publication date: 20 January 2017)

Soft X-ray Spectroscopy of the Amine Group: Hydrogen Bond Motifs in Alkylamine/Alkylammonium Acid-Base Pairs

scientific article published on 01 August 2018

Solvation structure around ruthenium(II) tris(bipyridine) in lithium halide solutions

scientific article

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

scientific article published on 07 March 2014

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

scientific article published in April 2009

Solvent-Dependent Structure of the I3−Ion Derived from Photoelectron Spectroscopy and Ab Initio Molecular Dynamics Simulations

scientific article published on 28 January 2015

Spectroscopy and picosecond dynamics of aqueous NO2

scientific article published on 01 August 2014

Systematic theoretical investigation of the zero-field splitting in Gd(III) complexes: wave function and density functional approaches.

scientific article published in January 2015

T Population as the Driver of Excited-State Proton-Transfer in 2-Thiopyridone

scientific article published on 08 January 2019

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

scientific article published on 01 May 2006

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

scientific article published on 01 March 2006

Time-resolved electron spectroscopy for chemical analysis of photodissociation: Photoelectron spectra of Fe(CO)5, Fe(CO)4, and Fe(CO)3

scientific article published on 01 July 2018

Tracking C–H activation with orbital resolution

scientific article published on 01 June 2023

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

scientific article published in Physical Review Letters

Ultrafast Independent N-H and N-C Bond Deformation Investigated with Resonant Inelastic X-Ray Scattering.

scientific article

Ultrafast dissociation features in RIXS spectra of the water molecule

scientific article published on 01 May 2018

Ultrafast dynamics of hydrogen bond exchange in aqueous ionic solutions

scientific article published in June 2009

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

scientific article published on 17 March 2020

Ultrafast nonadiabatic dynamics probed by nitrogen K-edge absorption spectroscopy

scientific article published on 29 August 2019

Valence Level Character in a Mixed Perovskite Material and Determination of the Valence Band Maximum from Photoelectron Spectroscopy: Variation with Photon Energy

scientific article published on 21 November 2017

Viewing the Valence Electronic Structure of Ferric and Ferrous Hexacyanide in Solution from the Fe and Cyanide Perspectives

scientific article published on 5 July 2016

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

scientific article published in November 2004

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

scholarly article in Physical Review B, vol. 73 no. 2, January 2006

List of works by Michael Odelius

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

A study of the water molecule using frequency control over nuclear dynamics in resonant X-ray scattering

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.

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

An ab initio CASSCF study of zero field splitting fluctuations in the octet ground state of aqueous [Gd(iii)(HPDO3A)(H2O)].

Aqueous Solvation of Ammonia and Ammonium: Probing Hydrogen Bond Motifs with FT-IR and Soft X-ray Spectroscopy.

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

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

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

Cations strongly reduce electron-hopping rates in aqueous solutions

Collective hydrogen-bond dynamics dictates the electronic structure of aqueous I3(-).

Communication: Direct evidence for sequential dissociation of gas-phase Fe(CO)5 via a singlet pathway upon excitation at 266 nm.

Correlating Infrared and X-ray Absorption Energies for Molecular-Level Insight into Hydrogen Bond Making and Breaking in Solution

Cost and sensitivity of restricted active-space calculations of metal L-edge X-ray absorption spectra.

Density functional investigation and some optical experiments on dye-sensitized quantum dots

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

Disentangling Transient Charge Density and Metal-Ligand Covalency in Photoexcited Ferricyanide with Femtosecond Resonant Inelastic Soft X-ray Scattering

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

Electronic Structure of CH3NH3PbX3 Perovskites: Dependence on the Halide Moiety

Electronic Structure of TiO2/CH3NH3PbI3 Perovskite Solar Cell Interfaces

Electronic and molecular structures of organic dye/TiO(2) interfaces for solar cell applications: a core level photoelectron spectroscopy study.

Elucidating the Mechanism of Zn(2+) Sensing by a Bipyridine Probe Based on Two-Photon Absorption

Erratum: "Restricted active space calculations of L-edge X-ray absorption spectra: From molecular orbitals to multiplet states" [J. Chem. Phys. 141, 124116 (2014)]

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

Field-dependent paramagnetic relaxation enhancement in solutions of Ni(II): What happens above the NMR proton frequency of 1 GHz?

Fingerprints of electronic, spin and structural dynamics from resonant inelastic soft X-ray scattering in transient photo-chemical species.

From ligand fields to molecular orbitals: probing the local valence electronic structure of Ni(2+) in aqueous solution with resonant inelastic X-ray scattering

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

Gradual collapse of nuclear wave functions regulated by frequency tuned X-ray scattering

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

Hydration dynamics of aqueous nitrate

In-Situ Probing of H2O Effects on a Ru-Complex Adsorbed on TiO2 Using Ambient Pressure Photoelectron Spectroscopy

Information content in O[1s] K-edge X-ray emission spectroscopy of liquid water

Interdependent Electronic Structure, Protonation, and Solvatization of Aqueous 2-Thiopyridone

Ionization and photofragmentation of Ru3(CO)12 and Os3(CO)12

Large angular jump mechanism observed for hydrogen bond exchange in aqueous perchlorate solution

Mapping the frontier electronic structures of triphenylamine based organic dyes at TiO2 interfaces

Modern quantum chemistry with [Open]Molcas

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

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

Photoelectron shake-ups as a probe of molecular symmetry: 4d XPS analysis of I3- in solution

Probing hydrogen bond strength in liquid water by resonant inelastic X-ray scattering

Quantum dots as an electron or hole acceptor: on some factors affecting charge transfer in dye-quantum dot composites

Restricted active space calculations of L-edge X-ray absorption spectra: from molecular orbitals to multiplet states

Selective gating to vibrational modes through resonant X-ray scattering

Soft X-ray Spectroscopy of the Amine Group: Hydrogen Bond Motifs in Alkylamine/Alkylammonium Acid-Base Pairs

Solvation structure around ruthenium(II) tris(bipyridine) in lithium halide solutions

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

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

Solvent-Dependent Structure of the I3−Ion Derived from Photoelectron Spectroscopy and Ab Initio Molecular Dynamics Simulations

Spectroscopy and picosecond dynamics of aqueous NO2

Systematic theoretical investigation of the zero-field splitting in Gd(III) complexes: wave function and density functional approaches.

T Population as the Driver of Excited-State Proton-Transfer in 2-Thiopyridone

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

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

Time-resolved electron spectroscopy for chemical analysis of photodissociation: Photoelectron spectra of Fe(CO)5, Fe(CO)4, and Fe(CO)3

Tracking C–H activation with orbital resolution

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

Ultrafast Independent N-H and N-C Bond Deformation Investigated with Resonant Inelastic X-Ray Scattering.

Ultrafast dissociation features in RIXS spectra of the water molecule

Ultrafast dynamics of hydrogen bond exchange in aqueous ionic solutions

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

Ultrafast nonadiabatic dynamics probed by nitrogen K-edge absorption spectroscopy

Valence Level Character in a Mixed Perovskite Material and Determination of the Valence Band Maximum from Photoelectron Spectroscopy: Variation with Photon Energy

Viewing the Valence Electronic Structure of Ferric and Ferrous Hexacyanide in Solution from the Fe and Cyanide Perspectives

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

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

Field-dependent paramagnetic relaxation enhancement in solutions of Ni(II): What happens above the NMR proton frequency of 1 GHz?