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Items: 1 to 50 of 72

1.

Ultrafast nonadiabatic dynamics probed by nitrogen K-edge absorption spectroscopy.

Northey T, Norell J, Fouda AEA, Besley NA, Odelius M, Penfold TJ.

Phys Chem Chem Phys. 2019 Aug 29. doi: 10.1039/c9cp03019k. [Epub ahead of print]

PMID:
31464301
2.

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

Norell J, Ljungdahl A, Odelius M.

J Phys Chem B. 2019 Jul 5;123(26):5555-5567. doi: 10.1021/acs.jpcb.9b03084. Epub 2019 Jun 19.

PMID:
31244103
3.

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

Vaz da Cruz V, Ignatova N, Couto RC, Fedotov DA, Rehn DR, Savchenko V, Norman P, Ågren H, Polyutov S, Niskanen J, Eckert S, Jay RM, Fondell M, Schmitt T, Pietzsch A, Föhlisch A, Gel'mukhanov F, Odelius M, Kimberg V.

J Chem Phys. 2019 Jun 21;150(23):234301. doi: 10.1063/1.5092174.

PMID:
31228920
4.

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

Vaz da Cruz V, Gel'mukhanov F, Eckert S, Iannuzzi M, Ertan E, Pietzsch A, Couto RC, Niskanen J, Fondell M, Dantz M, Schmitt T, Lu X, McNally D, Jay RM, Kimberg V, Föhlisch A, Odelius M.

Nat Commun. 2019 Mar 4;10(1):1013. doi: 10.1038/s41467-019-08979-4.

5.

T1 Population as the Driver of Excited-State Proton-Transfer in 2-Thiopyridone.

Eckert S, Norell J, Jay RM, Fondell M, Mitzner R, Odelius M, Föhlisch A.

Chemistry. 2019 Feb 1;25(7):1733-1739. doi: 10.1002/chem.201804166. Epub 2019 Jan 8.

6.

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

Jain K, Kishor S, Singh KS, Odelius M, Ramaniah LM.

Phys Chem Chem Phys. 2018 Oct 31;20(42):27036-27048. doi: 10.1039/c8cp04577a.

PMID:
30328853
7.

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

Leitner T, Josefsson I, Mazza T, Miedema PS, Schröder H, Beye M, Kunnus K, Schreck S, Düsterer S, Föhlisch A, Meyer M, Odelius M, Wernet P.

J Chem Phys. 2018 Jul 28;149(4):044307. doi: 10.1063/1.5035149.

PMID:
30068152
8.

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

Ekimova M, Kubin M, Ochmann M, Ludwig J, Huse N, Wernet P, Odelius M, Nibbering ETJ.

J Phys Chem B. 2018 Aug 9;122(31):7737-7746. doi: 10.1021/acs.jpcb.8b05424. Epub 2018 Aug 1.

PMID:
30024171
9.

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

Norell J, Grell G, Kühn O, Odelius M, Bokarev SI.

Phys Chem Chem Phys. 2018 Aug 1;20(30):19916-19921. doi: 10.1039/c8cp02530d.

PMID:
30020286
10.

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

Jay RM, Norell J, Eckert S, Hantschmann M, Beye M, Kennedy B, Quevedo W, Schlotter WF, Dakovski GL, Minitti MP, Hoffmann MC, Mitra A, Moeller SP, Nordlund D, Zhang W, Liang HW, Kunnus K, Kubiček K, Techert SA, Lundberg M, Wernet P, Gaffney K, Odelius M, Föhlisch A.

J Phys Chem Lett. 2018 Jun 21;9(12):3538-3543. doi: 10.1021/acs.jpclett.8b01429. Epub 2018 Jun 14.

11.

Ultrafast dissociation features in RIXS spectra of the water molecule.

Ertan E, Savchenko V, Ignatova N, Vaz da Cruz V, Couto RC, Eckert S, Fondell M, Dantz M, Kennedy B, Schmitt T, Pietzsch A, Föhlisch A, Gel'mukhanov F, Odelius M, Kimberg V.

Phys Chem Chem Phys. 2018 May 30;20(21):14384-14397. doi: 10.1039/c8cp01807c.

PMID:
29770402
12.

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

Norell J, Jay RM, Hantschmann M, Eckert S, Guo M, Gaffney KJ, Wernet P, Lundberg M, Föhlisch A, Odelius M.

Phys Chem Chem Phys. 2018 Mar 7;20(10):7243-7253. doi: 10.1039/c7cp08326b.

13.

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

Khan S, Pollet R, Vuilleumier R, Kowalewski J, Odelius M.

J Chem Phys. 2017 Dec 28;147(24):244306. doi: 10.1063/1.5010347.

PMID:
29289121
14.

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

Ekimova M, Quevedo W, Szyc Ł, Iannuzzi M, Wernet P, Odelius M, Nibbering ETJ.

J Am Chem Soc. 2017 Sep 13;139(36):12773-12783. doi: 10.1021/jacs.7b07207. Epub 2017 Aug 30.

PMID:
28810120
15.

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

Wernet P, Leitner T, Josefsson I, Mazza T, Miedema PS, Schröder H, Beye M, Kunnus K, Schreck S, Radcliffe P, Düsterer S, Meyer M, Odelius M, Föhlisch A.

J Chem Phys. 2017 Jun 7;146(21):211103. doi: 10.1063/1.4984774.

16.

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

Eckert S, Norell J, Miedema PS, Beye M, Fondell M, Quevedo W, Kennedy B, Hantschmann M, Pietzsch A, Van Kuiken BE, Ross M, Minitti MP, Moeller SP, Schlotter WF, Khalil M, Odelius M, Föhlisch A.

Angew Chem Int Ed Engl. 2017 May 22;56(22):6088-6092. doi: 10.1002/anie.201700239. Epub 2017 Apr 4.

17.

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

Vaz da Cruz V, Ertan E, Couto RC, Eckert S, Fondell M, Dantz M, Kennedy B, Schmitt T, Pietzsch A, Guimarães FF, Ågren H, Gel'mukhanov F, Odelius M, Föhlisch A, Kimberg V.

Phys Chem Chem Phys. 2017 Aug 2;19(30):19573-19589. doi: 10.1039/c7cp01215b.

PMID:
28352891
18.

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

Ignatova N, Cruz VV, Couto RC, Ertan E, Zimin A, Guimarães FF, Polyutov S, Ågren H, Kimberg V, Odelius M, Gel'mukhanov F.

Sci Rep. 2017 Mar 7;7:43891. doi: 10.1038/srep43891.

19.

Selective gating to vibrational modes through resonant X-ray scattering.

Couto RC, Cruz VV, Ertan E, Eckert S, Fondell M, Dantz M, Kennedy B, Schmitt T, Pietzsch A, Guimarães FF, Ågren H, Gel'mukhanov F, Odelius M, Kimberg V, Föhlisch A.

Nat Commun. 2017 Jan 20;8:14165. doi: 10.1038/ncomms14165.

20.

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

Bednarska J, Zaleśny R, Arul Murugan N, Bartkowiak W, Ågren H, Odelius M.

J Phys Chem B. 2016 Sep 1;120(34):9067-75. doi: 10.1021/acs.jpcb.6b04949. Epub 2016 Aug 16.

PMID:
27494451
21.

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

Kunnus K, Zhang W, Delcey MG, Pinjari RV, Miedema PS, Schreck S, Quevedo W, Schröder H, Föhlisch A, Gaffney KJ, Lundberg M, Odelius M, Wernet P.

J Phys Chem B. 2016 Jul 28;120(29):7182-94. doi: 10.1021/acs.jpcb.6b04751. Epub 2016 Jul 14.

PMID:
27380541
22.

Identification of the dominant photochemical pathways and mechanistic insights to the ultrafast ligand exchange of Fe(CO)5 to Fe(CO)4EtOH.

Kunnus K, Josefsson I, Rajkovic I, Schreck S, Quevedo W, Beye M, Weniger C, Grübel S, Scholz M, Nordlund D, Zhang W, Hartsock RW, Gaffney KJ, Schlotter WF, Turner JJ, Kennedy B, Hennies F, de Groot FM, Techert S, Odelius M, Wernet P, Föhlisch A.

Struct Dyn. 2016 Feb 9;3(4):043204. doi: 10.1063/1.4941602. eCollection 2016 Jul.

23.

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

Josefsson I, Eriksson SK, Rensmo H, Odelius M.

Struct Dyn. 2016 Jan 12;3(2):023607. doi: 10.1063/1.4939898. eCollection 2016 Mar.

24.

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

Eriksson SK, Josefsson I, Ellis H, Amat A, Pastore M, Oscarsson J, Lindblad R, Eriksson AI, Johansson EM, Boschloo G, Hagfeldt A, Fantacci S, Odelius M, Rensmo H.

Phys Chem Chem Phys. 2016 Jan 7;18(1):252-60. doi: 10.1039/c5cp04589d. Epub 2015 Nov 26.

PMID:
26608268
25.

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

Pinjari RV, Delcey MG, Guo M, Odelius M, Lundberg M.

J Comput Chem. 2016 Feb 15;37(5):477-86. doi: 10.1002/jcc.24237. Epub 2015 Oct 27.

PMID:
26502979
26.

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

Schalk O, Josefsson I, Richter R, Prince KC, Odelius M, Mucke M.

J Chem Phys. 2015 Oct 21;143(15):154305. doi: 10.1063/1.4933060.

PMID:
26493905
27.

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

Jain K, Kaniyankandy S, Kishor S, Josefsson I, Ghosh HN, Singh KS, Mookerjee S, Odelius M, Ramaniah LM.

Phys Chem Chem Phys. 2015 Nov 21;17(43):28683-96. doi: 10.1039/c5cp03816b.

PMID:
26445895
28.

Probing hydrogen bonding orbitals: resonant inelastic soft X-ray scattering of aqueous NH3.

Weinhardt L, Ertan E, Iannuzzi M, Weigand M, Fuchs O, Bär M, Blum M, Denlinger JD, Yang W, Umbach E, Odelius M, Heske C.

Phys Chem Chem Phys. 2015 Oct 28;17(40):27145-53. doi: 10.1039/c5cp04898b.

PMID:
26417728
29.

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

Prémont-Schwarz M, Schreck S, Iannuzzi M, Nibbering ET, Odelius M, Wernet P.

J Phys Chem B. 2015 Jun 25;119(25):8115-24. doi: 10.1021/acs.jpcb.5b02954. Epub 2015 Jun 11.

PMID:
26029818
30.

Orbital-specific mapping of the ligand exchange dynamics of Fe(CO)5 in solution.

Wernet P, Kunnus K, Josefsson I, Rajkovic I, Quevedo W, Beye M, Schreck S, Grübel S, Scholz M, Nordlund D, Zhang W, Hartsock RW, Schlotter WF, Turner JJ, Kennedy B, Hennies F, de Groot FM, Gaffney KJ, Techert S, Odelius M, Föhlisch A.

Nature. 2015 Apr 2;520(7545):78-81. doi: 10.1038/nature14296.

PMID:
25832405
31.

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

Pinjari RV, Delcey MG, Guo M, Odelius M, Lundberg M.

J Chem Phys. 2015 Feb 14;142(6):069901. doi: 10.1063/1.4908043. No abstract available.

PMID:
25681943
32.

Solvent-dependent structure of the I3(-) ion derived from photoelectron spectroscopy and ab initio molecular dynamics simulations.

Jena NK, Josefsson I, Eriksson SK, Hagfeldt A, Siegbahn H, Björneholm O, Rensmo H, Odelius M.

Chemistry. 2015 Mar 2;21(10):4049-55. doi: 10.1002/chem.201405549. Epub 2015 Jan 28.

PMID:
25631177
33.

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

Khan S, Kubica-Misztal A, Kruk D, Kowalewski J, Odelius M.

J Chem Phys. 2015 Jan 21;142(3):034304. doi: 10.1063/1.4905559.

PMID:
25612706
34.

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

Pinjari RV, Delcey MG, Guo M, Odelius M, Lundberg M.

J Chem Phys. 2014 Sep 28;141(12):124116. doi: 10.1063/1.4896373. Erratum in: J Chem Phys. 2014 Oct 14;141(14):149905. J Chem Phys. 2015 Feb 14;142(6):069901.

PMID:
25273421
35.

Spectroscopy and picosecond dynamics of aqueous NO₂.

Gadegaard AR, Thøgersen J, Jensen SK, Nielsen JB, Jena NK, Odelius M, Jensen F, Keiding SR.

J Chem Phys. 2014 Aug 14;141(6):064310. doi: 10.1063/1.4892342.

PMID:
25134574
36.

Comment on "State-dependent electron delocalization dynamics at the solute-solvent interface: soft-x-ray absorption spectroscopy and ab initio calculations".

Föhlisch A, de Groot FM, Odelius M, Techert S, Wernet P.

Phys Rev Lett. 2014 Mar 28;112(12):129302. Epub 2014 Mar 28. No abstract available.

PMID:
24724687
37.

Solvent dependence of the electronic structure of I(-) and I3(-).

Eriksson SK, Josefsson I, Ottosson N, Öhrwall G, Björneholm O, Siegbahn H, Hagfeldt A, Odelius M, Rensmo H.

J Phys Chem B. 2014 Mar 20;118(11):3164-74. doi: 10.1021/jp500533n. Epub 2014 Mar 7.

PMID:
24564292
38.

Electronic Structure of TiO2/CH3NH3PbI3 Perovskite Solar Cell Interfaces.

Lindblad R, Bi D, Park BW, Oscarsson J, Gorgoi M, Siegbahn H, Odelius M, Johansson EM, Rensmo H.

J Phys Chem Lett. 2014 Feb 20;5(4):648-53. doi: 10.1021/jz402749f. Epub 2014 Jan 30.

PMID:
26270831
39.

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

Kunnus K, Josefsson I, Schreck S, Quevedo W, Miedema PS, Techert S, de Groot FM, Odelius M, Wernet P, Föhlisch A.

J Phys Chem B. 2013 Dec 27;117(51):16512-21. doi: 10.1021/jp4100813. Epub 2013 Dec 12.

PMID:
24304205
40.

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

Josefsson I, Eriksson SK, Ottosson N, Öhrwall G, Siegbahn H, Hagfeldt A, Rensmo H, Björneholm O, Odelius M.

Phys Chem Chem Phys. 2013 Dec 14;15(46):20189-96. doi: 10.1039/c3cp52866a.

PMID:
24162078
41.

Hydration dynamics of aqueous nitrate.

Thøgersen J, Réhault J, Odelius M, Ogden T, Jena NK, Jensen SJ, Keiding SR, Helbing J.

J Phys Chem B. 2013 Mar 28;117(12):3376-88. doi: 10.1021/jp310090u. Epub 2013 Mar 18.

42.

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

Kubica A, Kowalewski J, Kruk D, Odelius M.

J Chem Phys. 2013 Feb 14;138(6):064304. doi: 10.1063/1.4790167.

PMID:
23425468
43.

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.

Josefsson I, Kunnus K, Schreck S, Föhlisch A, de Groot F, Wernet P, Odelius M.

J Phys Chem Lett. 2012 Dec 6;3(23):3565-70. doi: 10.1021/jz301479j. Epub 2012 Nov 26.

PMID:
26290989
44.

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

Wernet P, Kunnus K, Schreck S, Quevedo W, Kurian R, Techert S, de Groot FM, Odelius M, Föhlisch A.

J Phys Chem Lett. 2012 Dec 6;3(23):3448-53. doi: 10.1021/jz301486u. Epub 2012 Nov 13.

PMID:
26290971
45.

Ultrafast proton dynamics in aqueous amino acid solutions studied by resonant inelastic soft X-ray scattering.

Blum M, Odelius M, Weinhardt L, Pookpanratana S, Bär M, Zhang Y, Fuchs O, Yang W, Umbach E, Heske C.

J Phys Chem B. 2012 Nov 26;116(46):13757-64. doi: 10.1021/jp302958j. Epub 2012 Nov 13.

PMID:
23106147
46.

Cations strongly reduce electron-hopping rates in aqueous solutions.

Ottosson N, Odelius M, Spångberg D, Pokapanich W, Svanqvist M, Öhrwall G, Winter B, Björneholm O.

J Am Chem Soc. 2011 Aug 31;133(34):13489-95. doi: 10.1021/ja204100j. Epub 2011 Aug 4.

PMID:
21755940
47.

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

Hahlin M, Odelius M, Magnuson M, Johansson EM, Plogmaker S, Hagberg DP, Sun L, Siegbahn H, Rensmo H.

Phys Chem Chem Phys. 2011 Feb 28;13(8):3534-46. doi: 10.1039/c0cp01491e. Epub 2010 Dec 20.

PMID:
21173950
48.

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

Ji M, Odelius M, Gaffney KJ.

Science. 2010 May 21;328(5981):1003-5. doi: 10.1126/science.1187707.

49.

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

Hahlin M, Johansson EM, Plogmaker S, Odelius M, Hagberg DP, Sun L, Siegbahn H, Rensmo H.

Phys Chem Chem Phys. 2010 Feb 21;12(7):1507-17. doi: 10.1039/b913548k. Epub 2010 Jan 6.

PMID:
20126763
50.

Real-time evolution of the valence electronic structure in a dissociating molecule.

Wernet P, Odelius M, Godehusen K, Gaudin J, Schwarzkopf O, Eberhardt W.

Phys Rev Lett. 2009 Jul 3;103(1):013001. Epub 2009 Jun 29.

PMID:
19659142

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