in peer-reviewed journals
X-ray Absorption Spectra for Aqueous Ammonia and Ammonium: Quantum Mechanical versus Molecular Mechanical Embedding Schemes
S. D. Folkestad and A. C. Paul and R. Paul and P. Reinholdt and S. Coriani and M. Odelius and H. Koch
J. Chem. Theory Comput. (2024)Understanding X-ray absorption in liquid water using triple excitations in multilevel coupled cluster theory
S. D. Folkestad and A. C. Paul and R. Paul and S. Coriani and M. Odelius and M. Iannuzzi and H. Koch
Nat. Commun. 15, 3551 (2024)Fingerprint of Dipole Moment Orientation of Water Molecules in Cu2+ Aqueous Solution Probed by X-ray Photoelectron Spectroscopy
M. Mosaferi and D. Céolin and J.-P. Rueff and P. Selles and M. Odelius and O. Björneholm and G. Öhrwall and S. Carniato
J. Am. Chem. Soc., 146, 9836-9850 (2024)Parity violation in resonant inelastic soft x-ray scattering at entangled core holes
Johan Söderström and Anirudha Ghosh and Ludvig Kjellsson and Victor Ekholm and Takashi Tokushima and Conny Såthe and Nicolas Velasquez and Marc Simon and Olle Björneholm and Laurent Duda and Arnaldo Naves de Brito and Michael Odelius and Ji-Cai Liu and Jian Wang and Victor Kimberg and Marcus Agåker and Jan-Erik Rubensson and Faris Gel’mukhanov
Sci. Adv. 10, eadk3114 (2024)Electronic Fingerprint of the Protonated Imidazole Dimer Probed by X-ray Absorption Spectroscopy
S. K. Das and M.-O. Winghart and P. Han and D. Rana and Z.-Y. Zhang and S. Eckert and M. Fondell and T. Schnappinger and E. T. J. Nibbering and M. Odelius
J. Phys. Chem. Lett.,15,1264-1272 (2024)Naphthalene Dehydrogenation on {Ni}(111) in the Presence of Chemisorbed Oxygen and Nickel Oxide
K. Marks and A. Erbing and L Hohmann and T-E. Chien and M. G. Yazdi and M. Muntwiler and T. Hansson and K. Engvall and D. J. Harding and H. Öström and M. Odelius and M. Götelid
Catalysts 14, 124 (2024)Direct Access to Metal-Specific Orbital Interactions along Photochemical C-H Activation using Valence-to-Core Resonant Inelastic X-ray Scattering
A. Banerjee and R. M. Jay and T. Leitner and R.-P. Wang and J. Harich and R. Stefanuik and M. R. Coates and E. V. Beale and V. Kabanova and A. Kahraman and A. Wach and D. Ozerov and C. Arrell and C. Milne and P. J. M. Johnson and C. Cirelli and C. Bacellar and N. Huse and M. Odelius and P. Wernet
Chem. Sci. 15, 2398-2409 (2024)X-ray induced ultrafast charge transfer in thiophene-based conjugated polymers controlled by core-hole clock spectroscopy
N. Velasquez and F. B. Nunes and O. Travnikova and I. Ismail and R. Guillemin and J. B. Martins and D. Céolin and L. Journel and L. Fillaud and D. Koulentianos and C. Kamal and R. Püttner and M. N. Piancastelli and M. Simon and M. Odelius and M. Iannuzzi and T. Marchenko
Phys. Chem. Chem. Phys. 26, 1234-1244 (2023)Simulating non-adiabatic dynamics of photoexcited phenyl azide: Investigating electronic and structural relaxation en route to the formation of phenyl nitrene
S. K. Das and A. Banerjee and M. Odelius
Chem. Eu. J., e202302178 (2023)Simulations of the aqueous “brown-ring” complex reveal fluctuations in electronic character
Michael R. Coates and A. Banerjee and M. Odelius
Inorg. Chem., 62, 16854-16866 (2023)Simulating fluorine K-edge resonant inelastic X-ray scattering of sulfur hexafluoride and the effect of dissociative dynamics
A. Banerjee and Vaz da Cruz, V. and V. Ekholm and C. Såthe and J.-E. Rubensson and N. Ignatova and F. Gel'mukhanov and M. Odelius
Phys. Rev. A, 108, 023103 (2023)Wave packet theory for non-resonant X-ray emission and non-resonant Auger electron emission in molecules
V. Savchenko and M. Odelius and A. Banerjee and N. Ignatova and A. Föhlisch and F. Gelmukhanov and V. Kimberg
J. Chem. Phys., 159, 044110 (2023)Tracking C-H activation with orbital resolution
R. M. Jay and A. Banerjee and T. Leitner and R.-P. Wang and J. Harich and R. Stefanuik and H. Wikmark and M. R. Coates and E. V. Beale and V. Kabanova and A. Kahraman and A. Wach and D. Ozerov and C. Arrell and P. J. M. Johnson and C. N. Borca and C. Cirelli and C. Bacellar and C. Milne and N. Huse and G. Smolentsev and T. Huthwelker and M. Odelius and P. Wernet
Science, 380, 955-960 (2023)Charge transfer in Sodium Iodide collisions
P. Hedvall and M. Odelius and Å. Larson
J. Chem. Phys. 158, 014305 (2023)Electronic Structure and Chemical Bonding in Methylammonium Lead Triiodide and its Precursor Methylammonium Iodide
C. M. Sterling and C. Kamal and A. García-Fernández and G. J. Man and S. Svanström and P. K. Nayak and S. M. Butorin and H. Rensmo and U. B. Cappel and M. Odelius
J. Phys. Chem. C 126, 20143-20154 (2022)From Local Covalent Bonding to Extended Electric Field Interactions in Proton Hydration
M. Ekimova and C. Kleine and J. Ludwig and M. Ochmann and T. E. G. Agrenius and E. Kozari and D. Pines and E. Pines and N. Huse and Ph. Wernet and M. Odelius and E. T. J. Nibbering
Angew. Chem. Int. Ed. 61, e202215119 (2022)Spatial Microheterogeneity in the Valence Band of Mixed Halide Hybrid Perovskite Materials
A. Erbing and B. Philippe and B.-w. Park and U. B. Cappel and H. Rensmo and M. Odelius
Chem. Sci. 13, 9285-9294 (2022)Spectroscopic signature of dynamical instability of the aqueous complex in the brown-ring nitrate test
A. Banerjee and M. R. Coates and M. Odelius
Chem. Eu. J., 28, e202200923 (2022)A-site Cation Influence on the Conduction Band of Lead Bromide Perovskites
G. J. Man and C. Kamal and A. Kalinko and D. Phuyal and J. Acharya and S. Mukherjee and P. K. Nayak and H. Rensmo and M. Odelius and S. M. Butorin
Nat. Commun. 13, 3839 (2022)Electronic Structure Changes of an Aromatic Amine Photoacid along the Förster Cycle
S. Eckert and M.-O. Winghart and C. Kleine and A. Banerjee and M. Ekimova and J. Ludwig and J. Harich and M. Fondell and R. Mitzner and E. Pines and N. Huse and Ph. Wernet and M. Odelius and E. T. J. Nibbering
Angew. Chem. Int. Ed. 61, e202200709 (2022)Photoinduced bond oscillations in ironpentacarbonyl give delayed synchronous bursts of carbonmonoxide release
A. Banerjee and M. R. Coates and M. Kowalewski and H. Wikmark and R. M. Jay and Ph. Wernet and M. Odelius
Nature Comm. 13, 1337 (2022)Carbon K-edge x-ray emission spectroscopy of gas phase ethylenic molecules
R. A. Ingle and A. Banerjee and C. Bacellar and T. R. Barillot and L. Longetti and M. Coreno and M. de Simone and F. Zuccaro and L. Poletto and P. Miotti and A. Röder and A. Stolow and M. S. Schuurman and M. Odelius and M. Chergui
J. Phys. B: Atom. Molec. Opt. Phys. 55, 044001 (2022)Experimental and theoretical core level and valence band analysis of clean perovskite single crystal surfaces
A. García-Fernández and S. Svanström and C. M. Sterling and A. Gangan and A. Erbing and C. Kamal and T. Sloboda and B. Kammlander and G. J. Man and H. Rensmo and M. Odelius and U. B. Cappel
Small, 2106450 (2022)Composition Related Tunability of “Green” Core/shell Quantum Dots for Photovoltaic Applications from First Principles
K. Jain and S. Kishor and Kh. S. Singh and M. Odelius and L. M. Ramaniah
J. Phys. Chem. C 125, 27046–27057 (2021)Coupling Methylammonium and Formamidinium Cations with Halide Anions: Hybrid Orbitals, Hydrogen Bonding, and the Role of Dynamics
C. Kamal and D. Hauschild and L. Seitz and R. Steininger and W. Yang C. Heske and L. Weinhardt and M. Odelius
J. Phys. Chem. C 125, 25917–25926 (2021)Nitrogen K-edge X-ray absorption Spectra of Ammonium and Ammonia in Water Solution: Assessing the Performance of Polarizable Embedding Coupled Cluster Methods
P. Reinholdt and M. Vidal and J. Kongsted and M. Iannuzzi and S. Coriani and M. Odelius
J. Phys. Chem. Lett. 12, 8865 (2021)Photodissociation of water induced by a long UV pulse and probed by high-energy-resolution x-ray absorption spectroscopy
V. Savchenko and J.-C. Liu and M. Odelius and N. Ignatova and F. Gel'mukhanov and S. Polyutov and V. Kimberg
Phys. Rev. A 104, 032816 (2021)Mixed-halide double perovskite Cs2AgBiX6 (X=Br, I) with tunable optical properties via anion exchange
H. Wu and A. Erbing and M. Johansson and J. Wang and C. Kamal and M. Odelius and E. M. J. Johansson
ChemSusChem 14, 4507-4515 (2021)Electronic Coupling between the Organic and Inorganic Sub-Lattices of a Hybrid Organic-Inorganic Perovskite Single Crystal
G. J. Man and C. M. Sterling and C. Kamal and K. A. Simonov and S. Svanström and J. Acharya and F. O. L. Johansson and E. Giangrisostomi and R. Ovsyannikov and T. Huthwelker and S. M. Butorin and P. K. Nayak and M. Odelius and H. Rensmo
Phys. Rev. B 104, L041302 (2021)Hydrogen bond effects in multimode nuclear dynamics of acetic acid observed via resonant X-ray scattering
V. Savchenko and V. Ekholm and I. E. Brumboiu and P. Norman and A. Pietzsch and A. Föhlisch and J.-E. Rubensson and J. Gråsjö and O. Björneholm and C. Såthe and M. Dong and T. Schmitt and D. McNally and X. Lu and P. Krasnov and S. Polyutov and F. Gel'mukhanov and M. Odelius and V. Kimberg
J. Chem. Phys. 154, 214304 (2021)High-resolution x-ray spectra of carbon monoxide reveal ultrafast dynamics induced by long UV pulse
Ji-Cai Liu and Viktoriia Savchenko and Victor Kimberg and Faris Gel'mukhanov and Michael Odelius
New J. Phys. 23, 063030 (2021)Dynamic Effects and Hydrogen Bonding in Mixed-Halide Perovskite Solar Cell Absorbers
R. G. Wilks and A. Erbing and G. Sadoughi and D. E. Starr and E. Handick and F. Meyer and A. Benkert and M. Iannuzzi and D. Hauschild and W. Yang and M. Blum and L. Weinhardt and C. Heske and H. J. Snaith and M. Odelius and M. Bär
J. Phys. Chem. Lett 12,3885-3890 (2021)2p x-ray absorption spectroscopy of 3d transition metal systems
F. M. F. de Groot and H. Elnaggar and F. Frati and R. Wang and M. U. Delgado and M. van Veenendaal and J. Fernandez-Rodriguez and M. Haverkort and R. Green and G. van der Laan and Y. Kvashnin and A. Hariki and H. Ikeno and H. Ramanantoanina and C. Daul and B. Delley and M. Odelius and M. Lundberg and O. Kühn and S. Bokarev and E. Shirley and J. Vinson and K. Gilmore and M. Stener and G. Fronzoni and P. Decleva and P. Kruger and M. Retegan and Y. Joly and C. Vorwerk and C. Draxl and J. J. Rehr and A. Tanaka
J. El. Spec. 249, 147061 (2021)Sensitivity of Nitrogen K-edge X-ray Absorption to Halide Substitution and Thermal Fluctuations in Methylammonium Lead Halide Perovskites
C. M. Sterling and C. Kamal and G. J. Man and P. K. Nayak and K. A. Simonov and S. Svanström and A. García-Fernández and T. Huthwelker and U. B. Cappel and S. M. Butorin and H. Rensmo and M. Odelius
J. Phys. Chem. C 125, 8360-8368 (2021)Dynamics of resonant X-ray and Auger scattering
F. Gel'mukhanov and M. Odelius and S. Polyutov and A. Föhlisch and V. Kimberg
Rev. Mod. Phys. 93, 035001 (2021)Polarization-sensitive IR-pump-x-ray-probe spectroscopy
Ji-Cai Liu and Viktoriia Savchenko and Victor Kimberg and Michael Odelius and Faris Gel'mukhanov
Phys. Rev. A 103, 022829 (2021)Vibrational resonant inelastic X-ray scattering inliquid acetic acid: a ruler for molecular chain lengths
V. Savchenko and I. E. Brumboiu and V. Kimberg and M. Odelius and P. Krasnov and J.-C. Liu and J.-E. Rubensson and O. Björneholm and C. Såthe and J. Gråsjö and M. Dong and A. Pietzsch and A. Föhlisch and T. Schmitt and D. McNally and X. Lu and S. Polyutov and P. Norman and M. Iannuzzi and F. Gel'mukhanov and V. Ekholm
Sci. Ref. 11, 4098 (2021)Core level binding energy reveals hydrogen bonding configurations of water adsorbed on TiO2(110) surface
C. Kamal and N. Stenberg and L. E. Walle and D. Ragazzon and A. Borg and P. Uvdal and N. V. Skorodumova and M. Odelius and A. Sandell
Phys. Rev. Lett. 126, 016102 (2021)Tuning the Bandgap in Silver Bismuth Iodide Materials by partly Substituting Bismuth with Antimony for Improved Solar Cell Performance
H. Zhu and A. Erbing and H. Wu and G. J. Man and S. Mukherjee and C. Kamal and M. B. Johansson and H. Rensmo and M. Odelius and E. M. J. Johansson
ACS Appl. Energy Mater. 3, 7372-7382 (2020)Core-Hole Localization and Ultra-Fast Dissociation in SF6
V. Ekholm and G. S. Chiuzbáian and C. Såthe and A. Nicolaou and M. Guarise and M. Simon and N. Jaouen and J. Lüning and C. Hague and F. Gel'mukhanov and M. Odelius and O. Björneholm and J.-E. Rubensson
J. Phys. B: Atom. Molec. Opt. Phys. 53, 185101 (2020)Modern quantum chemistry with [Open]Molcas
F. Aquilante and J. Autschbach and A. Baiardi and S. Battaglia and V. A. Borin and L. F. Chibotaru and I. Conti and L. De Vico and M. Delcey and I. Fdez. Galván and N. Ferré and L. Freitag and M. Garavelli and X. Gong and S. Knecht and Ernst D. Larsson and R. Lindh and M. P.-Å. Malmqvist and A. Nenov and J. Norell and M. Odelius and M. Olivucci and T. B. Pedersen and L. Pedraza-González and Q. M. Phung and K. Pierloot and M. Reiher and I. Schapiro and J. Segarra-Martí and F. Segatta and L. Seijo and S. Sen and D.-C. Sergentu and C. J. Stein and L. Ungur and M. Vacher and A. Valentini and V. Veryazov
J. Chem. Phys. 152, 214117 (2020)Field-dependent paramagnetic relaxation enhancement in solutions of Ni(II): what happens above the NMR proton frequency of 1 GHz?
J. Kowalewski and P. H. Fries and D. Kruk and M Odelius and A. V. Egorov and S. Krämer and H. Stork and M. Horvatić and C. Berthier
J. Magn. Reson. 314, 106737 (2020)Ultrafast dynamics of photo-excited 2-Thiopyridone: theoretical insights into triplet state population and proton transfer pathways
J. Norell and M. Odelius and M. Vacher
Struc. Dyn. 7, 024101 (2020)Setting the stage for theoretical X-ray spectra of the H2S molecule with multi-configurational quantum chemical calculations of the energy landscape
E. Ertan and M. Lundberg and L. K. Sørensen and M. Odelius
J. Chem. Phys. 152, 094305 (2020)Ultrafast Nonadiabatic Dynamics Probed by Nitrogen K-edge Absorption Spectroscopy
T. Northey and J. Norell and A. E. A. Fouda and N. A. Besley and M. Odelius and T. J. Penfold
Phys. Chem. Chem. Phys. 22, 2667-2676 (2020)A combined multi-reference pump-probe simulation method with application to XUV signatures of ultrafast methyl iodide photodissociation
H. Wang and M. Odelius and D. Prendergast
J. Chem. Phys. 151, 124106 (2019)Bandgap Tuning of Silver Bismuth Iodide via Controllable Bromide Substitution for Improved Photovoltaic Performance
H. Wu and H. Zhu and A. Erbing and M. Johansson and S. Mukherjee and G. Man and H. Rensmo and M. Odelius and E. M. J. Johansson
ACS Appl. Energy Mater. 2, 5356-5262 (2019)Ab initio simulations of complementary K-edges and solvatization effects for detection of proton transfer in aqueous 2-thiopyridone
J. Norell and S. Eckert and B. E. Van Kuiken and A. Föhlisch and M. Odelius
J. Chem. Phys. 151, 114117 (2019)Nuclear dynamics in resonant inelastic X-ray scattering and X-ray absorption of methanol
V. Vaz da Cruz and N. Ignatova and R. C. Couto and D. Fedotov and D. R. Rehn and V. Savchenko and P. Norman and H. Ågren and S. Polyutov and J. Niskanen and S. Eckert and R. M. Jay and M. Fondell and T. Schmitt and A. Pietzsch and A. Föhlisch and F. Gel'mukhanov and M. Odelius and V. Kimberg
J. Chem. Phys. 150, 234301 (2019)Interdependent electronic structure, protonation and solvatization of aqeuous 2-Thiopyridone
J. Norell and A. Ljungdahl and M. Odelius
J. Phys. Chem. B 123, 5555-5567 (2019)Probing Hydrogen Bond Strength in Liquid Water by Resonant Inelastic X-ray Scattering
V. Vaz da Cruz and F. Gel'mukhanov and S. Eckert and M. Iannuzzi and E. Ertan and A. Pietzsch and R. C. Couto and J. Niskanen and M. Fondell and M. Dantz and T. Schmitt and X. Lu and D. McNally and R. M. Jay and V. Kimberg and A. Föhlisch and M. Odelius
Nature Comm. 10, 1733-1739 (2019)T1 Population as the driver of Excited-State Proton Transfer in 2-Thiopyridone
S. Eckert and J. Norell and R. M. Jay and M. Fondell and R. Mitzner and M. Odelius and A. Föhlisch
Chem. Eu. J. 25, 1733-1739 (2019)Selective negative--ion formation from core--valence double--excited states of the water molecule
C. Stråhlman and B. Moog and E. Ertan and M. Odelius and A. Kivimäki and R. Richter and R. Sankari
Phys. Rev. A 98,053432 (2018)Encapsulation of small fullerenes into nitrogenated holey nanotubes: A density functional theory study
R. Majidi and M. Odelius and F. Babaee
Mol. Phys. 17, 776-783 (2018)Quantum dot as an electron or hole acceptor: On Some Factors Affecting Charge Transfer in Dye-Quantum dot composites
K. Jain and S. Kishor and Kh. S. Singh and M. Odelius and L. M. Ramaniah
Phys. Chem. Chem. Phys. 20,27036-27048 (2018)Soft-X-Ray Spectroscopy of the Amine Group: Hydrogen Bond Motifs in Alkylamine/Alkylammonium Acid-Base Pairs
M. Ekimova and M. Kubin and M. Ochmann and J. Ludwig and N. Huse and Ph. Wernet and M. Odelius and E. T. J. Nibbering
J. Phys. Chem. B 122, 7737-7746 (2018)Anomalous polarization dependence in vibrationally resolved RIXS of H2O
Vaz da Cruz, V. and E. Ertan and N. Ignatova and R. C. Couto and S. Polyutov and M. Odelius and V. Kimberg and F. Gel'mukhanov
Phys. Rev. A 98, 012507 (2018)Photoelectron shake-ups as a probe of molecular symmetry: 4d XPS analysis of I3- in solution
J. Norell and G. Grell and O. Kühn and M. Odelius and S. I. Bokarev
Phys. Chem. Chem. Phys. 20, 19916-19921 (2018)Time-resolved electron spectroscopy for chemical analysis of photodissociation: Photoelectron spectra of Fe(CO)5, Fe(CO)4 and Fe(CO)3.
T. Leitner and I. Josesfsson and T. Mazza and P. S. Miedema and H. Schröder and M. Beye and K. Kunnus and S. Schreck and S. Düsterer and A. Föhlisch and M. Meyer and M. Odelius and Ph. Wernet
J. Chem. Phys. 149, 044307 (2018)Disentangeling transient charge density and metal-ligand covalency in photo-excited Ferricyanide with femtosecond resonant inelastic soft X-ray scattering
R. M. Jay and J. Norell and S. Eckert and M. Hantschmann and M. Beye and B. Kennedy and W. Quevedo and W. F. Schlotter and G. L. Dakovski and M. P. Minitti and M. C. Hoffmann and A. Mitra and S. P. Moeller and D. Nordlund and W. Zhang and H. W. Liang and K. Kunnus and K. Kubiček and S. A. Techert and M. Lundberg and Ph. Wernet and K. Gaffney and M. Odelius and A. Föhlisch
J. Phys. Chem. Lett. 9, 3538-3543 (2018)One-dimensional cuts through multidimensional potential-energy surfaces by tunable x rays
S. Eckert and Vaz da Cruz, V. and F. Gel'mukhanov and E. Ertan and N. Ignatova and S. Polyutov and R. C. Couto and M. Fondell and M. Dantz and B. Kennedy and T. Schmitt and A. Pietzsch and M. Odelius and A. Föhlisch
Phys. Rev. A 97, 053410 (2018)Ultrafast dissociation features in RIXS spectra of the water molecule
E. Ertan and V. Savchenko and N. Ignatova and Vaz da Cruz, V. and R. C. Couto and S. Eckert and M. Fondell and M. Dantz and B. Kennedy and T. Schmitt and A. Pietzsch and A. Föhlisch and F. Gel'mukhanov and M. Odelius and V. Kimberg
Phys. Chem. Chem. Phys. 20, 14384-14397 (2018)
Selected for PCCP 2018 Hot Articles CollectionFingerprints of electronic, spin and structural dynamics from resonant inelastic soft X-ray scattering in transient photo-chemical species
J. Norell and R. M. Jay and M. Hantschmann and S. Eckert and M. Guo and K. J. Gaffney and Ph. Wernet and M. Lundberg and A. Föhlisch and M. Odelius
Phys. Chem. Chem. Phys. 20, 7243-7253 (2018)Zero-field splitting in the isoelectronic aqueous Gd(III) and Eu(II) complexes from a first principles analysis.
S. Khan and V. Peters and J. Kowalewski and M. Odelius
Chem. Phys. 503, 56-64 (2018)Structural and electronic properties of nitrogenated holey nanotubes: A density functional theory study
R. Majidi and M. Odelius and S. AlTaha
Diam. Relat. Mater. 82, 96-101 (2018)An ab initio CASSCF study of Zero Field Splitting Fluctuations in the Octet Ground State of Aqueous [Gd(III)(HPDO3A)(H2O)]
S. Khan and R. Pollet and R. Vuilleumier and J. Kowalewski and M. Odelius
J. Chem. Phys. 147, 244306 (2017)Valence Level Character in a Mixed Perovskite Material and Determination of the Valence Band Maximum from Photoelectron Spectroscopy: Variation with Photon Energy
B. Philippe and T. J. Jacobsson and J.-P. Correa-Baena and N K. Jena and A. Banerjee and S. Chakraborty and U. B. Cappel and R. Ahuja and A. Hagfeldt and M. Odelius and H. Rensmo
J. Phys. Chem. C 121, 26655-26666 (2017)Aqueous Solvation of Ammonia and Ammonium: Probing Hydrogen Bond Motifs with FT-IR and Soft-X-Ray Spectroscopy
M. Ekimova and W. Quevedo and Ł. Szyc and M. Iannuzzi and Ph. Wernet and M. Odelius and E. T. J. Nibbering
J. Am. Chem. Soc. 139, 12773-12783 (2017)Communication: Direct evidence for sequential dissociation of gas-phase Fe(CO)5 via a singlet pathway upon excitation at 266 nm
Ph. Wernet and T. Leitner and I. Josesfsson and T. Mazza and P. S. Miedema and H. Schröder and M. Beye and K. Kunnus and S. Schreck and P. Radcliffe and S. Düsterer and M. Meyer and M. Odelius and A. Föhlisch
J. Chem. Phys. 146, 211103 (2017)Infrared-pump-x-ray-probe spectroscopy of vibrationally excited molecules
N. Ignatova and Vaz da Cruz, V. and R. C. Couto and E. Ertan and M. Odelius and H. Ågren and F. F. Guimarães and A. Zimin and S. P. Polyutov and F. Gel'mukhanov and V. Kimberg
Phys. Rev. A 95, 042502 (2017)Theoretical simulations of oxygen K-edge resonant inelastic X-ray scattering of kaolinite
E. Ertan and V. Kimberg and F. Gel'mukhanov and F. Hennies and J.-E. Rubensson and T. Schmitt and V. N. Strocov and K. Zhou and M. Iannuzzi and A. Föhlisch and M. Odelius and A. Pietzsch
Phys. Rev. B 95, 144301 (2017)Ultrafast Independent N-H and N-C Bond Deformation Investigated with Resonant Inelastic X-Ray Scattering
S. Eckert and J. Norell and P. S. Miedema and M. Beye and M. Fondell and W. Quevedo and B. Kennedy and M. Hantschmann and A. Pietzsch and B. E. Van Kuiken and M. Roos and M. P. Minitti and S. P. Moeller and W. F. Schlotter and M. Khalil and M. Odelius and A. Föhlisch
Angew. Chem. Int. Ed. 56 6088-6092 (2017)A study of the water molecule using frequency control over nuclear dynamics in resonant X-ray scattering
Vaz da Cruz, V. and E. Ertan and R. C. Couto and S. Eckert and M. Fondell and M. Dantz and B. Kennedy and T. Schmitt and A. Pietzsch and F. F. Guimarães and H. Ågren and F. Gel'mukhanov and M. Odelius and A. Föhlisch and V. Kimberg
Phys. Chem. Chem. Phys. 19, 19573-19589 (2017)Gradual collapse of nuclear wave functions regulated by frequency tuned X-ray scattering
N. Ignatova and Vaz da Cruz, V. and R. C. Couto and E. Ertan and A. Zimin and F. F. Guimarães and S. Polyutov and H. Ågren and V. Kimberg and M. Odelius and F. Gel'mukhanov
Sci. Rep. 7, 43891 (2017)Selective gating to vibrational modes through resonant X-ray scattering
R. C. Couto and Vaz da Cruz, V. and E. Ertan and S. Eckert and M. Fondell and M. Dantz and B. Kennedy and T. Schmitt and A. Pietzsch and F. F. Guimarães and H. Ågren and F. Gel'mukhanov and M. Odelius and V. Kimberg and A. Föhlisch
Nature Comm. 8, 14165 (2017)Quantifying Covalent Interactions with Resonant Inelastic Soft X-ray Scattering: Case Study of Ni2+ Aqua Complex
K. Kunnus and I. Josefsson and S. Schreck and W. Quevedo and P. S. Miedema and S. Techert and F. M. F. de Groot and A. Föhlisch and M. Odelius and Ph. Wernet
Chem. Phys. Letters 669, 196-201 (2017)Anti-Stokes Resonant X-ray Raman Scattering for atom specific and excited state selective dynamics
K. Kunnus and I. Josefsson and I. Rajkovic and S. Schreck and W. Quevedo and M. Beye and S. Grübel and M. Scholz and D. Nordlund and W. Zhang and R. W. Hartsock and K. J. Gaffney and W. F. Schlotter and J. J. Turner and B. Kennedy and F. Hennies and S. Techert and Ph. Wernet and M. Odelius and A. Föhlisch
New J. Phys. 18, 103011 (2016)Elucidating the Mechanism of Zn2+ Sensing by Bipyridine Probe Based on Two-Photon Absorption
J. Bednarska and R. Zaleśny and N. A. Murugan and W. Bartkowiak and H. Ågren and M. Odelius
J. Phys. Chem. B 120, 9067-9075 (2016)Viewing the Valence Electronic Structure of Ferric and Ferrous Hexacyanide in Solution From the Fe and Cyanide Perspectives
K. Kunnus and W. Zhang and M. G. Delcey and R. V. Pinjari and P. S. Miedema and S. Schreck and W. Quevedo and H. Schröder and A. Föhlisch and K. J. Gaffney and M. Lundberg and M. Odelius and Ph. Wernet
J. Phys. Chem. B 120, 7182-7194 (2016)Identification of the dominant photochemical pathways and mechanistic insights to the ultrafast ligand exchange of Fe(CO)5 to Fe(CO)4EtOH
K. Kunnus and I. Josefsson and I Rajkovic and S. Schreck and W. Quevedo and M. Beye and C. Weniger and S. Grübel and M. Scholz and D. Nordlund and W. Zhang and R. W. Hartsock and K. J. Gaffney and W. F. Schlotter and J. J. Turner and B. Kennedy and F. Hennies and F. M. F. de Groot and S. Techert and M. Odelius and Ph. Wernet and A. Föhlisch
Struc. Dyn. 3, 043204 (2016)In-situ probing of H2O effects on a Ru-complex adsorbed on TiO2 using ambient pressure photoelectron spectroscopy
S. K. Eriksson and M. Hahlin and S. Axnanda and E. Crumlin and R. Wilks and M. Odelius and A. I. K. Eriksson and Z. Liu and J. Åhlund and A. Hagfeldt and D. E. Starr and M. Bär and H. Rensmo and H. Siegbahn
Top. Catal. 59, 583-590 (2016)Solvation Structure Around Ruthenium(II) Tris(bipyridine) in Lithium Halide Solutions
I. Josefsson and S. K. Eriksson and H. Rensmo and M. Odelius
Struc. Dyn. 3, 023607 (2016)Cost and sensitivity of restricted active space calculations of metal L-edge X-ray absorption spectra
R. V. Pinjari and M. G. Delcey and M. Guo and M. Odelius and M. Lundberg
J. Comput. Chem. 37, 477-486 (2016)Geometrical and energetical structural changes in organic dyes for dye-sensitized solar cells probed with photoelectron spectroscopy and DFT
S. K. Eriksson and I. Josefsson and H. Ellis and A. Amat and M. Pastore and J. Oscarsson and R. Lindblad and A. I. K. Eriksson and E. M. J. Johansson and G. Boschloo and A. Hagfeldt and S. Fantacci and M. Odelius and H. Rensmo
Phys. Chem. Chem. Phys. 18, 252-260 (2016)Ionization and photofragmentation of Ru3(CO)12 and Os3(CO)12
O. Schalk and I. Josefsson and R. Richter and K. C. Prince and M. Odelius and M. Mucke
J. Chem. Phys. 143, 154305 (2015)Density functional investigation and some optical experiments on dye-sensitized quantum dots
K. Jain and S. Kaniyankandy and S. Kishor and I. Josefesson and H. N. Ghosh and Kh. S. Singh and S. Mookerjee and M. Odelius and L. M. Ramaniah
Phys. Chem. Chem. Phys. 17, 28683-28696 (2015)Probing hydrogen bonding orbitals: resonant inelastic soft x-ray scattering of aqueous NH3
L. Weinhardt and E. Ertan and M. Iannuzzi and M. Weigand and O. Fuchs and M. Bär and M. Blum and J. D. Denlinger and W. Yang and E. Umbach and M. Odelius and C. Heske
Phys. Chem. Chem. Phys. 17, 27145-27153 (2015)Correlating Infrared and X-ray Absorption Energies for Molecular-Level Insight into Hydrogen Bond Making and Breaking in Solution
M. Prémont-Schwarz and S. Schreck and M. Iannuzzi and E. T. J. Nibbering and M. Odelius and Ph. Wernet
J. Phys. Chem. B 119, 8115-8124 (2015)Orbital-specific mapping of the ligand exchange dynamics of Fe(CO)5 in solution
Ph. Wernet and K. Kunnus and I. Josefsson and I. Rajkovic and W. Quevedo and M. Beye and S. Schreck and S. Grübel and M. Scholz and D. Nordlund and W. Zhang and R. W. Hartsock and W. F. Schlotter and J. J. Turner and B. Kennedy and F. Hennies and F. M. F. de Groot and K. J. Gaffney and S. Techert and M. Odelius and A. Föhlisch
Nature 520, 78-81 (2015)Systematic Theoretical Investigation of the Zero-Field Splitting in Gd(III) Complexes: Wave Function and Density Functional Approaches
S. Khan and A. Kubica-Misztal and D. Kruk and J. Kowalewski and M. Odelius
J. Chem. Phys. 142, 034304 (2015)Electronic Structure of CH3NH3PbX3 Perovskites; Dependence on the Halide Moiety
R. Lindblad and N. K. Jena and B. Philippe and J. Oscarsson and D. Bi and A. Lindblad and S. Mandal and B. Pal and D. D. Sarma and O. Karis and H. Siegbahn and E. M. J. Johansson and M. Odelius and H. Rensmo
J. Phys. Chem. C 119, 1818-1825 (2015)Solvent Dependent Structure of the I3- Ion Derived from Photoelectron Spectroscopy and ab initio Molecular Dynamics Simulations
N. K. Jena and I. Josefsson and S. K. Eriksson and A. Hagfeldt and H. Siegbahn and O. Björneholm and H. Rensmo and M. Odelius
Chem. Eur. J. 21, 4049-4055 (2015)Restricted active space calculations of L-edge X-ray absorption spectra: From molecular orbitals to multiplet states
R. V. Pinjari and M. G. Delcey and M. Guo and M. Odelius and M. Lundberg
J. Chem. Phys. 141, 124116 (2014)Spectroscopy and picosecond dynamics of aqueous NO2
A. R. Gadegaard and J. Thøgersen and S. K. Jensen and J. B. Nielsen and N. K. Jena and M. Odelius and F. Jensen and S. R. Keiding
J. Chem. Phys. 141, 064310 (2014)Comment on - State-Dependent Electron Delocalization Dynamics at the Solute-Solvent Interface: Soft-X-ray Absorption Spectroscopy and Ab Initio Calculations
A. Föhlisch. and F. M. F. de Groot and M. Odelius and S. Techert. and Ph. Wernet
Phys. Rev. Letters 112, 129302 (2014)Solvent Dependence of the Electronic Structure of I- and I3-
S. K. Eriksson and I. Josefsson and N. Ottosson and G. Öhrwall and O. Björneholm and H. Siegbahn and A. Hagfeldt and M. Odelius and H. Rensmo
J. Phys. Chem. B 118, 3164-3174 (2014)The Electronic Structure of TiO2/CH3NH3PbI3 Perovskite Solar Cell Interfaces
R. Lindblad and D. Bi and B. Park and J. Oscarsson and M. Gorgoi and H. Siegbahn and M. Odelius and E. M. J. Johansson and H. Rensmo
J. Phys. Chem. Lett. 5, 648-653 (2014)From Ligand Fields to Molecular Orbitals: Probing the Local Valence Electronic Structure of Ni2+ in Aqueous Solution with Resonant Inelastic X-ray Scattering
K. Kunnus and I. Josefsson and S. Schreck and W. Quevedo and P. S. Miedema and S. Techert and F. M. F. de Groot and M. Odelius and Ph. Wernet and A. Föhlisch
J. Phys. Chem. B 117, 16512-16521 (2013)Collective Hydrogen-Bond Dynamics Dictates the Electronic Structure of Aqueous I3-
I. Josefsson and S. K. Eriksson and N. Ottosson and G. Öhrwall and H. Siegbahn and A. Hagfeldt and H. Rensmo and O. Björneholm and M. Odelius
Phys. Chem. Chem. Phys. 15, 20189-20196 (2013)Hydration dynamics of aqueous nitrate
J. Thøgersen and J. Rehault and M. Odelius and T. Ogden and N. K. Jena and S. J. K. Jensen and S. R. Keiding and J. Helbing
J. Phys. Chem. B 117, 3376-3388 (2013)Zero-field splitting in nickel(II) complexes: a comparison of DFT and multi-configurational wavefunction calculations
A. Kubica and J. Kowalewski and D. Kruk and M. Odelius
J. Chem. Phys. 138, 064304 (2013)Ab initio Calculations of X-ray Spectra: Atomic Multiplet and Molecular Orbital Effects in a Multi-configurational SCF Approach to the L-edge Spectra of Transition Metal Complexes
I. Josefsson and K. Kunnus and S. Schreck and A. Föhlisch and F. de Groot and Ph. Wernet and M. Odelius
J. Phys. Chem. Lett. 3, 3565-3570 (2012)Dissecting Local Atomic and Intermolecular Interactions of Transition-metal Ions in Solution with Selective X-ray Spectroscopy
Ph. Wernet and K. Kunnus and S. Schreck and W. Quevedo and R. Kurian and S. Techert and F. M. F. de Groot and M. Odelius and A. Föhlisch
J. Phys. Chem. Lett. 3, 3448-3453 (2012)Ultra-fast proton dynamics in aqueous amino acid solutions studied by resonant inelastic soft x-ray scattering
M. Blum and M. Odelius and L. Weinhardt and S. Pookpanratana and M. Bär and Y. Zhang and O. Fuchs and W. Yang and E. Umbach and C. Heske
J. Phys. Chem. B 116, 13757-13764 (2012)Intramolecular Soft Modes and Intermolecular Interactions in Liquid Acetone
Y.-P. Sun and F. Hennies and A. Pietzsch and B. Kennedy and T. Schmitt and V. N. Strocov and J. Andersson and M. Berglund and J.-E. Rubensson and K. Aidas and F. Gel'mukhanov and M. Odelius and A. Föhlisch
Phys. Rev. B Brief reports 84 132202 (2011)Cations Strongly Reduce Electron Hopping Rates in Aqueous Solutions
N. Ottosson and M. Odelius and D. Spångberg and W. Pokapanich and M. Svanqvist and G. Öhrwall and B. Winter and O. Björneholm
J. Am. Chem. Soc. 133, 13489-13495 (2011)H-bond switching and ligand exchange dynamics in aqueous ionic solution
K. J. Gaffney and M. Ji and M. Odelius and S. Park and Z. Sun
Chem. Phys. Letters 504, 1-6 (2011)Mapping the frontier electronic structures of triphenylamine based organic dyes at TiO2 Interafaces
M. Hahlin and M. Odelius and M. Magnuson and E. M. J. Johansson and S. Plogmaker and D. P. Hagberg and L. Sun and H. Siegbahn and H. Rensmo
Phys. Chem. Chem. Phys. 13, 3534-3546 (2011)Photoemission core-level shifts reveal the thiolate-Au(111) interface
H. Grönbeck and M. Odelius
Phys. Rev. B 82, 085416 (2010)Large Angular Jump Mechanism Observed for Hydrogen Bond Exchange in Aqueous Perchlorate Solution
M. Ji and M. Odelius and K. J. Gaffney
Science 328, 1003-1005 (2010)Spin-Orbit Coupling and Metal-Ligand Interactions in Fe(II), Ru(II), and Os(II) Complexes
E. M. J. Johansson and M. Odelius and S. Plogmaker and M. Gorgoi and S. Svensson and H. Siegbahn and H. Rensmo
J. Phys. Chem. C 114, 10314-10322 (2010)Cooperativity in Surface- and Hydrogen-Bonding of Water and Hydroxyl at Metal Surfaces
T. Schiros and H. Ogasawara and L.-Å. Näslund and K. J. Andersson and J. Ren and Sh. Meng and G. S. Karlberg and M. Odelius and A. Nilsson and L. G. M. Pettersson
J. Phys. Chem. C 114, 10240-10248 (2010)Electronic and Molecular Structures of Organic Dye/TiO2 Interfaces for Solar Cell Applications, a Core Level Photoelectron Spectroscopy Study
M. Hahlin and E. M. J. Johansson and S. Plogmaker and M. Odelius and D. P. Hagberg and L. Sun and H. Siegbahn and H. Rensmo
Phys. Chem. Chem. Phys. 12, 1507-1517 (2010)Information content in O[1s] K-edge X-ray Emission Spectroscopy of liquid water
M. Odelius
J. Phys. Chem. A 113, 8176-8181 (2009)Real-time evolution of the valence electronic structure in a dissociating molecule
Ph. Wernet and M. Odelius and K. Godehusen and J. Gaudin and O. Schwarzkopf and W. Eberhardt
Phys. Rev. Letters 103, 013001 (2009)Ultrafast Dynamics of Hydrogen Bond Exchange in Aqueous Ionic Solutions
S. Park and M. Odelius and K. J. Gaffney
J. Phys. Chem. B 113, 7825-7835 (2009)Molecular dynamics simulations of fine structure in oxygen K-edge x-ray emission spectra of liquid water and ice
M. Odelius
Phys. Rev. B 79, 144204 (2009)Solvent dependent structural perturbation to chemical rection intermediates visualised by time-resolved X-ray diffaraction
J. Vincent and M. Andersson and M. Eklund and A. B. Wöhri and M. Odelius and E. Malmerberg and Q. Kong and M. Wulff and R. Neutze and J. Davidsson
J. Chem. Phys. 130, 154502 (2009)The structure of the Au(111)/methylthiolate interface: new insights from near-edge X-ray absorption spectroscopy and X-ray standing waves
A. Chaudhuri and M. Odelius and R. G. Jones and T.-L. Lee and B. Detlefs and D. P. Woodruff
J. Chem. Phys. 130, 124708 (2009)Valence Electronic Structure of Ruthenium Based Complexes Probed by Photoelectron Spectroscopy at (HIKE) High Kinetic Energy and Modeled by DFT Calculations
E. M. J. Johansson and M. Odelius and M. Gorgoi and O. Karis and R. Ovsyannikov and F. Schäfers and S. Svensson and H. Siegbahn and H. Rensmo
Chem. Phys. Letters 464, 192-197 (2008)Diffraction and IR/Raman data do not prove tetrahedral water
M. Leetmaa and K. T. Wikfeldt and M. P. Ljungberg and M. Odelius and J. Swenson and A. Nilsson and L. G. M. Pettersson
J. Chem. Phys. 129, 084502 (2008)Interface Electronic States and Molecular Structure of a Triarylamine based Hole-Conductor on Rutile TiO2(110)
E. M. J. Johansson and M. Odelius and P. G. Karlsson and H. Siegbahn and A. Sandell and H. Rensmo
J. Chem. Phys. 128, 184709 (2008)Electronic Structure Effects in Liquid Water Studied by Photoelectron Spectroscopy and Density Functional Theory
D. Nordlund and M. Odelius and H. Bluhm and H. Ogasawara and L. G. M. Pettersson and A. Nilsson
Chem. Phys. Letters 460, 86-92 (2008)Dynamical core-hole screening in the x-ray absorption spectra of hydrogenated carbon nanotubes and graphene
O. Wessely and M. I. Katsnelson and A. Nilsson and A. Nikitin and H. Ogasawara and M. Odelius and B. Sanyal and O. Eriksson
Phys. Rev. B 76, 161402 (2007)Probing the Electron Delocalization in Liquid Water and Ice at Attosecond Time Scales
D. Nordlund and H. Ogasawara and H. Bluhm and O. Takahashi and M. Odelius and M. Nagasono and L. G. M. Pettersson and A. Nilsson
Phys. Rev. Letters 99, 217406 (2007)Structure and Bonding of the Water-Hydroxyl Mixed Phase on Pt(111)
T. Schiros and L.-Å. Näslund and K. Andersson and J. Gyllenpalm and G. S. Karlberg and M. Odelius and H. Ogasawara and L. G. M. Pettersson and A. Nilsson
J. Phys. Chem. C 111, 15003-15012 (2007)Theoretical X-ray absorption investigation of the uniaxial compression of hexagonal graphite
D. M. Shaw and M. Odelius and J. S. Tse
Can. J. Chem./Rev. can. chim. 85, 837-842 (2007)Isotope Effects in Liquid Water probed by X-ray Raman spectroscopy
U. Bergmann and D. Nordlund and Ph. Wernet and M. Odelius and L. G. M. Pettersson and A. Nilsson
Phys. Rev. B 76, 024202 (2007)Frontier electronic structures of Ru(tcterpy)(NCS)3 and Ru(dcbpy)2(NCS)2: A photoelectron spectroscopy study
E. M. J. Johansson and M. Hedlund and M. Odelius and H. Siegbahn and H. Rensmo
J. Chem. Phys. 126, 244303 (2007)Electronic and molecular surface structure of a polyene-diphenylaniline dye adsorbed from solution onto nanoporous TiO2
E. M. J. Johansson and T. Edvinsson and M. Odelius and D. P. Hagberg and L. Sun and A. Hagfeldt and H. Siegbahn and H. Rensmo
J. Phys. Chem. C 111, 8580-8586 (2007)Isotope quantum effects in the electron momentum density of water
K. Nygård and M. Hakala and T. Pylkkänen and S. Manninen and T. Buslaps and M. Itou and A. Andrejczuk and Y. Sakurai and M. Odelius and K. Hämäläinen
J. Chem. Phys. 126, 154508 (2007)Are recent water models obtained by fitting diffraction data consistent with infrared/Raman and x-ray absorption spectra?
M. Leetmaa and M. Ljungberg and H. Ogasawara and M. Odelius and L.-Å. Näslund and A. Nilsson and L. G. M. Pettersson
J. Chem. Phys. 125, 244510 (2006)The local structure of protonated water from x-ray absorption and density functional theory
M. Cavalleri and L.-Å. Näslund and D. C. Edwards and Ph. Wernet and H. Ogasawara and S. Myneni and L. Ojamäe and M. Odelius and A. Nilsson and L. G. M. Pettersson
J. Chem. Phys.124, 194508 (2006)Theoretical study of ion desorption from poly-(methyl methacrylate) and poly-(isopropenyl acetate) thin films through core excitation
O. Takahashi and K. Tabayashi and S.-I. Wada and R. Sumii and K. Tanaka and M. Odelius and L. G. M. Pettersson
J. Chem. Phys. 124, 124901 (2006)Auger decay calculations with core-hole excited-state molecular-dynamics simulations of water
O. Takahashi and M. Odelius and D. Nordlund and A. Nilsson and H. Bluhm and L. G. M. Pettersson
J. Chem. Phys. 124, 064307 (2006)X-ray absorption spectrum of liquid water from molecular dynamics simulations: Asymmetric model
M. Odelius and M. Cavalleri and A. Nilsson and L. G. M. Pettersson
Phys. Rev. B 73, 024205 (2006)Half or full core hole in density functional theory X-ray absorption spectrum calculations of water?
M. Cavalleri and M. Odelius and D. Nordlund and A. Nilsson and L. G. M. Pettersson
Phys. Chem. Chem. Phys. 7, 2854-2858 (2005)Ultra-fast Core Hole Induced Dynamics in Water probed by X-ray Emission Spectroscopy
M. Odelius and H. Ogasawara and D. Nordlund and O. Fuchs and L. Weinhardt and F. Maier and E. Umbach and C. Heske and Y. Zubavichus and M. Grunze and J. D. Denlinger and L. G.M. Pettersson and A. Nilsson
Phys. Rev. Letters 94, 227401 (2005)Comment on - Energetics of Hydrogen Bond Network Rearrangements in Liquid Water
A. Nilsson and Ph. Wernet and D. Nordlund and U. Bergmann and M. Cavalleri and M. Odelius and H. Ogasawara and L.-Å. Näslund and T. K. Hirsch and L. Ojamäe and P. Glatzel and L. G. M. Pettersson
Science 308, 793 (2005)X-ray absorption spectra of water within a plane-wave Car-Parrinello molecular dynamics framework
M. Cavalleri and M. Odelius and A. Nilsson and L. G. M. Pettersson
J. Chem. Phys. 121, 10065-10075 (2004)Ultra-fast Molecular Dissociation of Water in Ice
B. Brena and D. Nordlund and M. Odelius and H. Ogasawara and A. Nilsson and L. G. M. Pettersson
Phys. Rev. Letters 93, 148302 (2004)Surface structure of thin ice films
D. Nordlund and H. Ogasawara and Ph. Wernet and M. Nyberg and M. Odelius and L. G. M. Pettersson and A. Nilsson
Chem. Phys. Letters 395, 161-165 (2004)Photo-dissociation of diiodomethane in acetonitrile solution and fragment recombination into iso-diiodomethane studied with ab initio molecular dynamics simulations.
M. Odelius and M. Kadi and J. Davidsson and A. N. Tarnovsky
J. Chem. Phys. 121, 2208-2214 (2004)The Structure of the First Coordination Shell in Liquid Water
Ph. Wernet and D. Nordlund and U. Bergmann and M. Cavalleri and M. Odelius and H. Ogasawara and L.Å. Näslund and T. K. Hirsch and L. Ojamäe and P. Glatzel and L. G. M. Pettersson and A. Nilsson
Science 304, 995-999 (2004)s-Tetrazine in Aqueous Solution: A Density Functional Study of Hydrogen Bonding and Electronic Excitations
M. Odelius and B. Kirchner and J. Hutter
J. Phys. Chem. A 108, 2044-2052 (2004)Excited state geometries within time-dependent and restricted open-shell density functional theories
M. Odelius and D. Laikov and J. Hutter
J. Molec. Struc. (THEOCHEM) 630, 163-175 (2003)Hydrogen bonding between adsorbed deprotonated glycine molecules on Cu(110)
M. Nyberg and M. Odelius and A. Nilsson and L. G. M. Pettersson
J. Chem. Phys. 119, 12577-12585 (2003)Biisonicotinic acid on rutile[110]: calculated molecular and electronic structure
M. Odelius and P. Persson and S. Lunell
Surf. Sci. 529, 47-58 (2003)Experimental evidence for sub-3-fs charge transfer from an aromatic adsorbate to a semiconductor
J. Schnadt and P. A. Brühwiler and L. Patthey and J. N. O'Shea and S. Södergren and M. Odelius and R. Ahuja and O. Karis and M. Bässler and P. Persson and H. Siegbahn and S. Lunell and N. Mårtensson
Nature 418, 620-623 (2002)Electronic structure effects from hydrogen bonding in the liquid phase and in chemisorption: an integrated theory and experimental effort
L. G. M. Pettersson and A. Nilsson and S. Myneni and Y. Luo and M. Nyberg and M. Cavalleri and L. Ojamäe and L.-Å. Näslund and H. Ogasawara and M. Odelius and A. Pelmenschikov
J. Synchrotron Radiation 8, 136-140 (2001)Mixed Molecular and Dissociative water adsorption on MgO[100].
M. Odelius
Phys. Rev. Letters 82, 3919-3922 (1999)Two Dimensional Ice Adsorbed on Mica Surface.
M. Odelius and M. Bernasconi and M. Parrinello
Phys. Rev. Letters 78, 2855-2858 (1997)Quadrupolar Relaxation of 21-Ne, 83-Kr, and 131-Xe Dissolved in Acetonitrile. A Molecular Dynamics Study.
M. Odelius and M. Holz and A. Laaksonen
J. Phys. Chem. A 101, 9537-9544 (1997)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).
M. Odelius and C. Ribbing and J. Kowalewski
J. Chem. Phys. 104, 3181-3188 (1996)Molecular Dynamics Simulation of Nuclear Spin Relaxation of 7Li+ in Water
M. Odelius and J. Kowalewski
J. Chem. Soc. Faraday Trans. 91, 215-222 (1995)Molecular dynamics simulation of the zero-field splitting fluctuations in aqueous Ni(II)
M. Odelius and C. Ribbing and J. Kowalewski
J. Chem. Phys. 103, 1800-1811 (1995)A Model Glycosidic Linkage: An Ab Initio Geometry Optimization Study of 2-Cyclohexoxytetrahydropyran
M. Odelius and A. Laaksonen and G. Widmalm
J. Phys. Chem. 99, 12686-12692 (1995)Molecular Dynamics Simulation of Sucrose in Aqueous and Dimethyl Sulfoxide Solution
S. Bagley and M. Odelius and A. Laaksonen and G. Widmalm
Acta Chem. Scand. 48,792-799 (1994)Simple Nonempirical Calculations of the Zero-Field Splitting in Bis(aquo) Bis(malonate) Nickel(II)
C. Ribbing and M. Odelius and J. Kowalewski and L. G. M. Pettersson
Theor. Chim. Acta 87, 307-312 (1994)Molecular Dynamics Simulations of Quadrupolar Relaxation of 131Xe in Carbon Tetrachloride, Acetonitrile and Methanol
M. Odelius and A. Laaksonen
Mol. Phys. 82, 487-501 (1994)Molecular Dynamics Simulations of Quadrupolar Relaxation of 131-Xe in Methanol. An Ellipsoidal Picture of the Electric Field Gradient Tensor
M. Odelius
J. Phys. Chem. 98, 12108-12116 (1994)Normal Coordinate Analysis of the Zero-Field Splitting in Octahedral NiF6 4-. I. Ab Initio Calculations
C. Ribbing and M. Odelius
Mol. Phys. 78, 1259-1266 (1993)Intermolecular Dipole-Dipole Relaxation. A Molecular Dynamics Simulation
M. Odelius and A. Laaksonen and M. H. Levitt and J. Kowalewski
J. Magn. Reson. A105, 289-294 (1993)Magnetic relaxation of xenon-131 dissolved in benzene. A study by molecular dynamics and Monte Carlo simulations
M. Luhmer and D. van Belle and J. Reisse and M. Odelius and J. Kowalewski and A. Laaksonen
J. Chem. Phys. 98, 1566-1578 (1993)Simple Nonempirical Calculations of the Zero Field Splitting in Transition Metal Systems: II. NiF6 4- and Ni(II) Complexes with Mixed Ligands
C. Ribbing and M. Odelius and J. Kowalewski
Mol. Phys. 74, 1299-1314 (1991)Simple Nonempirical Calculations of the Zero-Field Splitting in Transition Metal Systems: I. The Ni(II) - Water Complexes
C. Ribbing and M. Odelius and A. Laaksonen and J. Kowalewski and B. O. Roos
Int. J. Quantum Chem. 38, 295-309 (1990)
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Erratum: Restricted active space calculations of L-edge X-ray absorption spectra:
From molecular orbitals to multiplet states [J. Chem. Phys. 141, 124116 (2014)]
R. V. Pinjari and M. G. Delcey and M. Guo and M. Odelius and M. Lundberg
J. Chem. Phys. 142, 069901 (2015)
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Molecular Dynamics Simulations of Intermolecular Mechanisms in Nuclear Spin Relaxation
M. Odelius
PhD Thesis, Department of Physical Chemistry, Stockholm University (1994)