{"id":145881,"date":"2025-05-31T04:26:11","date_gmt":"2025-05-31T04:26:11","guid":{"rendered":"https:\/\/www.europesays.com\/uk\/145881\/"},"modified":"2025-05-31T04:26:11","modified_gmt":"2025-05-31T04:26:11","slug":"coupling-experiment-and-theory-to-push-the-state-of-the-art-in-x-ray-spectroscopy","status":"publish","type":"post","link":"https:\/\/www.europesays.com\/uk\/145881\/","title":{"rendered":"Coupling experiment and theory to push the state-of-the-art in X-ray spectroscopy"},"content":{"rendered":"
  • \n

    Lamberti, C. & Van Bokhoven, J. A. (eds) X-Ray Absorption and X-Ray Emission Spectroscopy: Theory and Applications (Wiley, 2016).<\/p>\n<\/li>\n

  • \n

    Bergmann, U. et al. Using X-ray free-electron lasers for spectroscopy of molecular catalysts and metalloenzymes. Nat. Rev. Phys. 3<\/b>, 264\u2013282 (2021).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n     PubMed Central<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Cutsail, G. E. III & DeBeer, S. Challenges and opportunities for applications of advanced X-ray spectroscopy in catalysis research. ACS Catal. 12<\/b>, 5864\u20135886 (2022).<\/p>\n

    Article<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Glatzel, P. & Bergmann, U. High resolution 1s core hole X-ray spectroscopy in 3d transition metal complexes \u2014 electronic and structural information. Coord. Chem. Rev. 249<\/b>, 65\u201395 (2005).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Bergmann, U. & Glatzel, P. X-ray emission spectroscopy. Photosynth. Res. 102<\/b>, 255\u2013266 (2009).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    R. Nascimento, D. & Govind, N. Computational approaches for XANES, VtC-XES, and RIXS using linear-response time-dependent density functional theory based methods. Phys. Chem. Chem. Phys. 24<\/b>, 14680\u201314691 (2022).<\/p>\n

    Article<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Pollock, C. J. & DeBeer, S. Insights into the geometric and electronic structure of transition metal centers from valence-to-core X-ray emission spectroscopy. Acc. Chem. Res. 48<\/b>, 2967\u20132975 (2015).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Smith, J. W. & Saykally, R. J. Soft X-ray absorption spectroscopy of liquids and solutions. Chem. Rev. 117<\/b>, 13909\u201313934 (2017).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Gel\u2019mukhanov, F., Odelius, M., Polyutov, S. P., F\u00f6hlisch, A. & Kimberg, V. Dynamics of resonant x-ray and Auger scattering. Rev. Mod. Phys. 93<\/b>, 035001 (2021).<\/p>\n

    Article<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Eisebitt, S. & Eberhardt, W. Band structure information and resonant inelastic soft X-ray scattering in broad band solids. J. Electron. Spectrosc. Relat. Phenom. 110\u2013111<\/b>, 335\u2013358 (2000).<\/p>\n

    Article<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Kalha, C. et al. Hard x-ray photoelectron spectroscopy: a snapshot of the state-of-the-art in 2020. J. Phys. Condens. Matter 33<\/b>, 233001 (2021).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    de Groot, F. M. F. et al. Resonant inelastic X-ray scattering. Nat. Rev. Methods Primers 4<\/b>, 45 (2024).<\/p>\n

    Article<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Cramer, S. P. X-Ray Spectroscopy with Synchrotron Radiation: Fundamentals and Applications (Springer, 2020).<\/p>\n<\/li>\n

  • \n

    Raimondi, P. et al. The Extremely Brilliant Source storage ring of the European Synchrotron Radiation Facility. Commun. Phys. 6<\/b>, 82 (2023).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n     PubMed Central<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Zimmermann, P. et al. Modern X-ray spectroscopy: XAS and XES in the laboratory. Coord. Chem. Rev. 423<\/b>, 213466 (2020).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Malzer, W. et al. A laboratory spectrometer for high throughput X-ray emission spectroscopy in catalysis research. Rev. Sci. Instrum. 89<\/b>, 113111 (2018).<\/p>\n

    Article<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Mantouvalou, I. et al. High average power, highly brilliant laser-produced plasma source for soft X-ray spectroscopy. Rev. Sci. Instrum. 86<\/b>, 035116 (2015).<\/p>\n

    Article<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Miaja-Avila, L. et al. Laser plasma x-ray source for ultrafast time-resolved x-ray absorption spectroscopy. Struct. Dyn. 2<\/b>, 024301 (2015).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n     PubMed Central<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Schoenlein, R. et al. Recent advances in ultrafast X-ray sources. Philos. Trans. R. Soc. A 377<\/b>, 20180384 (2019).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Chergui, M. & Collet, E. Photoinduced structural dynamics of molecular systems mapped by time-resolved X-ray methods. Chem. Rev. 117<\/b>, 11025\u201311065 (2017).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Principi, E. Preface to special topic: the advent of ultrafast X-ray absorption spectroscopy. Struct. Dyn. 11<\/b>, 030401 (2024).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n     PubMed Central<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Reinhard, M. et al. Solution phase high repetition rate laser pump x-ray probe picosecond hard x-ray spectroscopy at the Stanford Synchrotron Radiation Lightsource. Struct. Dyn. 10<\/b>, 054304 (2023).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n     PubMed Central<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Silatani, M. et al. NO binding kinetics in myoglobin investigated by picosecond Fe K-edge absorption spectroscopy. Proc. Natl Acad. Sci. USA 112<\/b>, 12922\u201312927 (2015).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n     PubMed Central<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Reinhard, M. et al. Ferricyanide photo-aquation pathway revealed by combined femtosecond K\u03b2 main line and valence-to-core x-ray emission spectroscopy. Nat. Commun. 14<\/b>, 2443 (2023).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n     PubMed Central<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Milne, C. J. et al. Disentangling the evolution of electrons and holes in photoexcited ZnO nanoparticles. Struct. Dyn. 10<\/b>, 064501 (2023).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n     PubMed Central<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Weakly, R. B. et al. Revealing core-valence interactions in solution with femtosecond X-ray pump X-ray probe spectroscopy. Nat. Commun. 14<\/b>, 3384 (2023).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n     PubMed Central<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Anwar, M. I. et al. Ultrafast x-ray absorption near edge spectroscopy of Fe3O4 using a laboratory based femtosecond x-ray source. Opt. Express 27<\/b>, 6030\u20136036 (2019).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Lafuerza, S. et al. New reflections on hard X-ray photon-in\/photon-out spectroscopy. Nanoscale 12<\/b>, 16270\u201316284 (2020).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n     PubMed Central<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Capano, G. et al. Probing wavepacket dynamics using ultrafast x-ray spectroscopy. J. Phys. B 48<\/b>, 214001 (2015).<\/p>\n

    Article<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Kowalska, J. K., Lima, F. A., Pollock, C. J., Rees, J. A. & DeBeer, S. A practical guide to high-resolution X-ray spectroscopic measurements and their applications in bioinorganic chemistry. Isr. J. Chem. 56<\/b>, 803\u2013815 (2016).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Uhlig, J. et al. High-resolution X-ray emission spectroscopy with transition-edge sensors: present performance and future potential. J. Synchrotron Radiat. 22<\/b>, 766\u2013775 (2015).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Titus, C. J. et al. L-edge spectroscopy of dilute, radiation-sensitive systems using a transition-edge-sensor array. J. Chem. Phys. 147<\/b>, 214201 (2017).<\/p>\n

    Article<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n     PubMed Central<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Doronkin, D. E. et al. NH3-SCR over V\u2013W\/TiO2 investigated by operando X-ray absorption and emission spectroscopy. J. Phys. Chem. C 123<\/b>, 14338\u201314349 (2019).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Black, A. P. et al. Synchrotron radiation based operando characterization of battery materials. Chem. Sci. 14<\/b>, 1641\u20131665 (2023).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Kern, J. et al. Simultaneous femtosecond X-ray spectroscopy and diffraction of photosystem II at room temperature. Science 340<\/b>, 491\u2013495 (2013).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n     PubMed Central<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Rabeah, J. et al. Multivariate analysis of coupled operando EPR\/XANES\/EXAFS\/UV\u2013Vis\/ATR-IR spectroscopy: a new dimension for mechanistic studies of catalytic gas-liquid phase reactions. Chem. Eur. J. 26<\/b>, 7395\u20137404 (2020).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    DiMucci, I. M. et al. The myth of d8 copper(III). J. Am. Chem. Soc. 141<\/b>, 8508\u201318520 (2019).<\/p>\n

    Article<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Vogt, L. I. et al. Sulfur X-ray absorption and emission spectroscopy of organic sulfones. J. Phys. Chem. A 127<\/b>, 3692\u20133704 (2023).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Azzam, S. A. et al. Insights into copper sulfide formation from Cu and S K edge XAS and DFT studies. Inorg. Chem. 59<\/b>, 15276\u201315288 (2020).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Liu, Y. et al. Cu4S cluster in \u201c0-hole\u201d and \u201c1-hole\u201d states: geometric and electronic structure variations for the active CuZ* site of N2O reductase. J. Am. Chem. Soc. 145<\/b>, 18477\u201318486 (2023).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n     PubMed Central<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Maganas, D. et al. Combined experimental and ab initio multireference configuration interaction study of the resonant inelastic X-ray scattering spectrum of CO2. J. Phys. Chem. C 118<\/b>, 20163\u201320175 (2014).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Atanasov, M., Ganyushin, D., Sivalingam, K. & Neese, F. in Molecular Electronic Structures of Transition Metal Complexes II. Structure and Bonding, Vol. 143 (eds Mingos, D. M. P., Day, P. & Dahl, J. P.) 149\u2013220 (Springer, 2012).<\/p>\n<\/li>\n

  • \n

    Izs\u00e1k, R., Ivanov, A. V., Blunt, N. S., Holzmann, N. & Neese, F. Measuring electron correlation: the impact of symmetry and orbital transformations. J. Chem. Theory Comput. 19<\/b>, 2703\u20132720 (2023).<\/p>\n

    Article<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n     PubMed Central<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    de Groot, F. M. F. et al. 2p x-ray absorption spectroscopy of 3d transition metal systems. J. Electron. Spectrosc. Relat. Phenom. 249<\/b>, 147061 (2021).<\/p>\n

    Article<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Vinson, J. & Rehr, J. J. Ab initio Bethe-Salpeter calculations of the x-ray absorption spectra of transition metals at the L-shell edges. Phys. Rev. B 86<\/b>, 195135 (2012).<\/p>\n

    Article<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Kr\u00fcger, P. Multichannel multiple scattering calculation of L2,3-edge spectra of TiO2 and SrTiO3: importance of multiplet coupling and band structure. Phys. Rev. B 81<\/b>, 125121 (2010).<\/p>\n

    Article<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Martin, R. L. Natural transition orbitals. J. Chem. Phys. 118<\/b>, 4775\u20134777 (2003).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Maganas, D., DeBeer, S. & Neese, F. Pair natural orbital restricted open-shell configuration interaction (PNO-ROCIS) approach for calculating X-ray absorption spectra of large chemical systems. J. Phys. Chem. A 122<\/b>, 1215\u20131227 (2018).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Neese, F. Software update: the ORCA program system \u2014 Version 5.0. Wiley Interdiscip. Rev. Comput. Mol. Sci. 12<\/b>, e1606 (2022).<\/p>\n

    Article<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Li Manni, G. et al. The OpenMolcas web: a community-driven approach to advancing computational chemistry. J. Chem. Theory Comput. 19<\/b>, 6933\u20136991 (2023).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n     PubMed Central<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Delcey, M. G. MultiPsi: a python-driven MCSCF program for photochemistry and spectroscopy simulations on modern HPC environments. Wiley Interdiscip. Rev. Comput. Mol. Sci. 13<\/b>, e1675 (2023).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    te Velde, G. et al. Chemistry with ADF. J. Comput. Chem. 22<\/b>, 931\u2013967 (2001).<\/p>\n

    Article<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Apr\u00e0, E. et al. NWChem: past, present, and future. J. Chem. Phys. 152<\/b>, 184102 (2020).<\/p>\n

    Article<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Shao, Y. et al. Advances in molecular quantum chemistry contained in the Q-Chem 4 program package. Mol. Phys. 113<\/b>, 184\u2013215 (2015).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Kowalska, J. K. et al. Iron L2,3-edge X-ray absorption and X-ray magnetic circular dichroism studies of molecular iron complexes with relevance to the FeMoco and FeVco active sites of nitrogenase. Inorg. Chem. 56<\/b>, 8147\u20138158 (2017).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n     PubMed Central<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Hocking, R. K. et al. Fe L-edge XAS studies of K4[Fe(CN)6] and K3[Fe(CN)6]:\u2009 a direct probe of back-bonding. J. Am. Chem. Soc. 128<\/b>, 10442\u201310451 (2006).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Westre, T. E. et al. A multiplet analysis of Fe K-edge 1s \u2192 3d pre-edge features of iron complexes. J. Am. Chem. Soc. 119<\/b>, 6297\u20136314 (1997).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Pollock, C. J., Delgado-Jaime, M. U., Atanasov, M., Neese, F. & DeBeer, S. K\u03b2 mainline X-ray emission spectroscopy as an experimental probe of metal\u2013ligand covalency. J. Am. Chem. Soc. 136<\/b>, 9453\u20139463 (2014).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n     PubMed Central<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Lee, N., Petrenko, T., Bergmann, U., Neese, F. & DeBeer, S. Probing valence orbital composition with iron K\u03b2 X-ray emission spectroscopy. J. Am. Chem. Soc. 132<\/b>, 9715\u20139727 (2010).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Geoghegan, B. L. et al. Combining valence-to-core X-ray emission and Cu K-edge X-ray absorption spectroscopies to experimentally assess oxidation state in organometallic Cu(I)\/(II)\/(III) complexes. J. Am. Chem. Soc. 144<\/b>, 2520\u20132534 (2022).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n     PubMed Central<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    McCubbin Stepanic, O. et al. Probing a silent metal: a combined X-ray absorption and emission spectroscopic study of biologically relevant zinc complexes. Inorg. Chem. 59<\/b>, 13551\u201313560 (2020).<\/p>\n

    Article<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n     PubMed Central<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Glatzel, P., Bergmann, U., de Groot, F. M. F. & Cramer, S. P. Multiple excitations in the K fluorescence emission of Mn, Fe and Ni compounds. AIP Conf. Proc. 652<\/b>, 250\u2013255 (2003).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Lim, H. et al. K\u03b2 X-ray emission spectroscopy as a probe of Cu(I) sites: application to the Cu(I) site in preprocessed galactose oxidase. Inorg. Chem. 59<\/b>, 16567\u201316581 (2020).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n     PubMed Central<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Woicik, J. C. et al. Charge-transfer satellites and chemical bonding in photoemission and x-ray absorption of SrTiO3 and rutile TiO2: experiment and first-principles theory with general application to spectroscopic analysis. Phys. Rev. B 101<\/b>, 245119 (2020).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Ghiasi, M. et al. Charge-transfer effect in hard x-ray 1s and 2p photoemission spectra: LDA\u2009+\u2009MDFT and cluster-model analysis. Phys. Rev. B 100<\/b>, 075146 (2019).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Safonov, V. A. et al. Valence-to-core X-ray emission spectroscopy identification of carbide compounds in nanocrystalline Cr coatings deposited from Cr(III) electrolytes containing organic substances. J. Phys. Chem. B 110<\/b>, 23192\u201323196 (2006).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Lancaster, K. M. et al. X-ray emission spectroscopy evidences a central carbon in the nitrogenase iron-molybdenum cofactor. Science 334<\/b>, 974\u2013977 (2011).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n     PubMed Central<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Smolentsev, G. et al. X-ray emission spectroscopy to study ligand valence orbitals in Mn coordination complexes. J. Am. Chem. Soc. 131<\/b>, 13161\u201313167 (2009).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n     PubMed Central<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Mijovilovich, A., Hamman, S., Thomas, F., de Groot, F. M. F. & Weckhuysen, B. M. Protonation of the oxygen axial ligand in galactose oxidase model compounds as seen with high resolution X-ray emission experiments and FEFF simulations. Phys. Chem. Chem. Phys. 13<\/b>, 5600\u20135604 (2011).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Leidel, N. et al. Electronic structure of an [FeFe] hydrogenase model complex in solution revealed by X-ray absorption spectroscopy using narrow-band emission detection. J. Am. Chem. Soc. 134<\/b>, 14142\u201314157 (2012).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Lassalle-Kaiser, B. et al. Experimental and computational X-ray emission spectroscopy as a direct probe of protonation states in oxo-bridged MnIV dimers relevant to redox-active metalloproteins. Inorg. Chem. 52<\/b>, 12915\u201312922 (2013).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Mathe, Z. et al. Calcium valence-to-core X-ray emission spectroscopy: a sensitive probe of oxo protonation in structural models of the oxygen-evolving complex. Inorg. Chem. 58<\/b>, 16292\u201316301 (2019).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n     PubMed Central<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Kositzki, R. et al. Protonation state of MnFe and FeFe cofactors in a ligand-binding oxidase revealed by X-ray absorption, emission, and vibrational spectroscopy and QM\/MM calculations. Inorg. Chem. 55<\/b>, 9869\u20139885 (2016).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Lancaster, K. M., Finkelstein, K. D. & DeBeer, S. K\u03b2 X-ray emission spectroscopy offers unique chemical bonding insights: revisiting the electronic structure of ferrocene. Inorg. Chem. 50<\/b>, 6767\u20136774 (2011).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Phu, P. N. et al. Quantification of Ni\u2013N\u2013O bond angles and NO activation by X-ray emission spectroscopy. Inorg. Chem. 60<\/b>, 736\u2013744 (2021).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Pollock, C. J., Grubel, K., Holland, P. L. & DeBeer, S. Experimentally quantifying small-molecule bond activation using valence-to-core X-ray emission spectroscopy. J. Am. Chem. Soc. 135<\/b>, 11803\u201311808 (2013).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Zhang, Y., Mukamel, S., Khalil, M. & Govind, N. Simulating valence-to-core X-ray emission spectroscopy of transition metal complexes with time-dependent density functional theory. J. Chem. Theory Comput. 11<\/b>, 5804\u20135809 (2015).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Hanson-Heine, M. W. D., George, M. W. & Besley, N. A. Kohn-Sham density functional theory calculations of non-resonant and resonant x-ray emission spectroscopy. J. Chem. Phys. 146<\/b>, 094106 (2017).<\/p>\n

    Article<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Samal, B. & Voora, V. K. Modeling nonresonant X-ray emission of second- and third-period elements without core-hole reference states and empirical parameters. J. Chem. Theory Comput. 18<\/b>, 7272\u20137285 (2022).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Lim, H. et al. K\u03b2 X-ray emission spectroscopy of Cu(I)-lytic polysaccharide monooxygenase: direct observation of the frontier molecular orbital for H2O2 activation. J. Am. Chem. Soc. 145<\/b>, 16015\u201316025 (2023).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n     PubMed Central<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Mortensen, D. R. et al. Benchmark results and theoretical treatments for valence-to-core x-ray emission spectroscopy in transition metal compounds. Phys. Rev. B 96<\/b>, 125136 (2017).<\/p>\n

    Article<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    R\u00f6melt, C., Peredkov, S., Neese, F., Roemelt, M. & DeBeer, S. Valence-to-core X-ray emission spectroscopy of transition metal tetrahalides: mechanisms governing intensities. Phys. Chem. Chem. Phys. 26<\/b>, 19960\u201319975 (2024).<\/p>\n

    Article<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Jahrman, E. P. et al. Valence-to-core X-ray emission spectroscopy of vanadium oxide and lithiated vanadyl phosphate materials. J. Mater. Chem. A 8<\/b>, 16332\u201316344 (2020).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Valenza, R. A., Jahrman, E. P., Kas, J. J. & Seidler, G. T. Double-ionization satellites in the x-ray emission spectrum of Ni metal. Phys. Rev. A 96<\/b>, 032504 (2017).<\/p>\n

    Article<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Sternemann, C., Kaprolat, A., Krisch, M. H. & Sch\u00fclke, W. Evolution of the germanium K\u03b2\u2032\u2032\u2032 x-ray satellites from threshold to saturation. Phys. Rev. A 61<\/b>, 020501 (2000).<\/p>\n

    Article<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Zhang, Y., Bergmann, U., Schoenlein, R., Khalil, M. & Govind, N. Double core hole valence-to-core x-ray emission spectroscopy: a theoretical exploration using time-dependent density functional theory. J. Chem. Phys. 151<\/b>, 144114 (2019).<\/p>\n

    Article<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Rana, A., Peredkov, S., Behrens, M. & DeBeer, S. Probing the local environment in potassium salts and potassium-promoted catalysts by potassium valence-to-core X-ray emission spectroscopy. Inorg. Chem. 63<\/b>, 16217\u201316223 (2024).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n     PubMed Central<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    G\u00fctlich, P., Bill, E. & Trautwein, A. X. M\u00f6ssbauer Spectroscopy and Transition Metal Chemistry: Fundamentals and Applications (Springer, 2011).<\/p>\n<\/li>\n

  • \n

    Keilwerth, M. et al. The synthesis and characterization of an iron(VII) nitrido complex. Nat. Chem. 16<\/b>, 514\u2013520 (2024).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n     PubMed Central<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Wilson, D. W. N. et al. Three-coordinate nickel and metal\u2013metal interactions in a heterometallic iron\u2013sulfur cluster. J. Am. Chem. Soc. 146<\/b>, 4013\u20134025 (2024).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n     PubMed Central<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Castillo, R. G. et al. High-energy-resolution fluorescence-detected X-ray absorption of the Q intermediate of soluble methane monooxygenase. J. Am. Chem. Soc. 139<\/b>, 18024\u201318033 (2017).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n     PubMed Central<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Ledray, A. P., Krest, C. M., Yosca, T. H., Mittra, K. & Green, M. T. Ascorbate peroxidase compound II is an iron(IV) oxo species. J. Am. Chem. Soc. 142<\/b>, 20419\u201320425 (2020).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Chrysina, M. et al. Nature of S-states in the oxygen-evolving complex resolved by high-energy resolution fluorescence detected X-ray absorption spectroscopy. J. Am. Chem. Soc. 145<\/b>, 25579\u201325594 (2023).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n     PubMed Central<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Kutzler, F. W. et al. Single-crystal polarized x-ray absorption spectroscopy. Observation and theory for thiomolybdate(2-). J. Am. Chem. Soc. 103<\/b>, 6083\u20136088 (1981).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Shadle, S. E. et al. X-ray absorption spectroscopic studies of the blue copper site: metal and ligand K-edge studies to probe the origin of the EPR hyperfine splitting in plastocyanin. J. Am. Chem. Soc. 115<\/b>, 767\u2013776 (1993).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Yano, J. et al. Polarized X-ray absorption spectroscopy of single-crystal Mn(V) complexes relevant to the oxygen-evolving complex of photosystem II. J. Am. Chem. Soc. 129<\/b>, 12989\u201313000 (2007).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n     PubMed Central<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Martin-Diaconescu, V. et al. Ca K-edge XAS as a probe of calcium centers in complex systems. Inorg. Chem. 54<\/b>, 1283\u20131292 (2015).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Gerz, I. et al. Structural elucidation, aggregation, and dynamic behaviour of N,N,N,N-copper(I) Schiff base complexes in solid and in solution: a combined NMR, X-ray spectroscopic and crystallographic investigation. Eur. J. Inorg. Chem. 2021<\/b>, 4762\u20134775 (2021).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n     PubMed Central<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Guo, M., S\u00f8rensen, L. K., Delcey, M. G., Pinjari, R. V. & Lundberg, M. Simulations of iron K pre-edge X-ray absorption spectra using the restricted active space method. Phys. Chem. Chem. Phys. 18<\/b>, 3250\u20133259 (2016).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Guo, M. et al. HERFD-XANES probes of electronic structures of ironII\/III carbene complexes. Phys. Chem. Chem. Phys. 22<\/b>, 9067\u20139073 (2020).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Ghosh, S., Mukamel, S. & Govind, N. A combined wave function and density functional approach for K-edge X-ray absorption near-edge spectroscopy: a case study of hydrated first-row transition metal ions. J. Phys. Chem. Lett. 14<\/b>, 5203\u20135209 (2023).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Borfecchia, E. et al. Revisiting the nature of Cu sites in the activated Cu-SSZ-13 catalyst for SCR reaction. Chem. Sci. 6<\/b>, 548\u2013563 (2015).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Guda, A. et al. Excited-state structure of copper phenanthroline-based photosensitizers. Phys. Chem. Chem. Phys. 23<\/b>, 26729\u201326736 (2021).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    DeBeer George, S., Petrenko, T. & Neese, F. Time-dependent density functional calculations of ligand K-edge X-ray absorption spectra. Inorg. Chim. Acta 361<\/b>, 965\u2013972 (2008).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Foglia, N. O., Maganas, D. & Neese, F. Going beyond the electric-dipole approximation in the calculation of absorption and (magnetic) circular dichroism spectra including scalar relativistic and spin\u2013orbit coupling effects. J. Chem. Phys. 157<\/b>, 084120 (2022).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    S\u00f8rensen, L. K., Kieri, E., Srivastav, S., Lundberg, M. & Lindh, R. Implementation of a semiclassical light-matter interaction using the Gauss-Hermite quadrature: a simple alternative to the multipole expansion. Phys. Rev. A 99<\/b>, 013419 (2019).<\/p>\n

    Article<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    C. Tomson, N. et al. Re-evaluating the Cu K pre-edge XAS transition in complexes with covalent metal\u2013ligand interactions. Chem. Sci. 6<\/b>, 2474\u20132487 (2015).<\/p>\n

    Article<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Desnoyer, A. N. et al. The importance of ligand-induced backdonation in the stabilization of square planar d10 nickel \u03c0-complexes. Chem. Eur. J. 25<\/b>, 5259\u20135268 (2019).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Lewis, L. C., Sanabria-Gracia, J. A., Lee, Y., Jenkins, A. J. & Shafaat, H. S. Electronic isomerism in a heterometallic nickel\u2013iron\u2013sulfur cluster models substrate binding and cyanide inhibition of carbon monoxide dehydrogenase. Chem. Sci. 15<\/b>, 5916\u20135928 (2024).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n     PubMed Central<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Penfold, T. J. et al. Solvent-induced luminescence quenching: static and time-resolved X-ray absorption spectroscopy of a copper(I) phenanthroline complex. J. Phys. Chem. A 117<\/b>, 4591\u20134601 (2013).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Roemelt, M. et al. Manganese K-edge X-ray absorption spectroscopy as a probe of the metal\u2013ligand interactions in coordination compounds. Inorg. Chem. 51<\/b>, 680\u2013687 (2012).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Kowalska, J. K. et al. X-ray absorption and emission spectroscopic studies of [L2Fe2S2]n model complexes: implications for the experimental evaluation of redox states in iron\u2013sulfur clusters. Inorg. Chem. 55<\/b>, 4485\u20134497 (2016).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n     PubMed Central<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Abbehausen, C. et al. X-ray absorption spectroscopy combined with time-dependent density functional theory elucidates differential substitution pathways of Au(I) and Au(III) with zinc fingers. Inorg. Chem. 57<\/b>, 218\u2013230 (2018).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Martini, A. et al. Composition-driven Cu-speciation and reducibility in Cu-CHA zeolite catalysts: a multivariate XAS\/FTIR approach to complexity. Chem. Sci. 8<\/b>, 6836\u20136851 (2017).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n     PubMed Central<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Ross, M. et al. Comprehensive experimental and computational spectroscopic study of hexacyanoferrate complexes in water: from infrared to X-ray wavelengths. J. Phys. Chem. B 122<\/b>, 5075\u20135086 (2018).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Groot, F. de & Kotani, A. Core Level Spectroscopy of Solids (CRC Press, 2008).<\/p>\n<\/li>\n

  • \n

    Jayarathne, U. et al. X-ray absorption spectroscopy systematics at the tungsten L-edge. Inorg. Chem. 53<\/b>, 8230\u20138241 (2014).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n     PubMed Central<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Sarangi, R. et al. X-ray absorption edge spectroscopy and computational studies on LCuO2 species:\u2009 superoxide\u2212CuII versus peroxide\u2212CuIII bonding. J. Am. Chem. Soc. 128<\/b>, 8286\u20138296 (2006).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n     PubMed Central<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Kubas, A., Verkamp, M., Vura-Weis, J., Neese, F. & Maganas, D. A restricted open configuration interaction singles study on M- and L-edge X-ray absorption spectroscopy of solid chemical systems. J. Chem. Theory Comput. 14<\/b>, 4320\u20134334 (2018).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Roemelt, M., Maganas, D., DeBeer, S. & Neese, F. A combined DFT and restricted open-shell configuration interaction method including spin-orbit coupling: application to transition metal L-edge X-ray absorption spectroscopy. J. Chem. Phys. 138<\/b>, 204101 (2013).<\/p>\n

    Article<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Neese, F., Lang, L. & Chilkuri, V. G. in Topology, Entanglement, and Strong Correlations. Modeling and Simulation, Vol. 10 (eds Pavarini, E. & Koch, E.) Ch. 4 (J\u00fclich, 2020).<\/p>\n<\/li>\n

  • \n

    Asada, S., Satoko, C. & Sugano, S. Multiplet structure in X-ray p-shell photoelectron and K-emission spectra of nickel compounds. J. Phys. Soc. Jpn. 38<\/b>, 855\u2013865 (1975).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Thole, B. T., Van Der Laan, G. & Butler, P. H. Spin-mixed ground state of Fe phthalocyanine and the temperature-dependent branching ratio in X-ray absorption spectroscopy. Chem. Phys. Lett. 149<\/b>, 295\u2013299 (1988).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Braun, A. et al. X-ray spectroscopic study of the electronic structure of a trigonal high-spin Fe(IV)\u2550O complex modeling non-heme enzyme intermediates and their reactivity. J. Am. Chem. Soc. 145<\/b>, 18977\u201318991 (2023).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n     PubMed Central<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Haverkort, M. W., Zwierzycki, M. & Andersen, O. K. Multiplet ligand-field theory using Wannier orbitals. Phys. Rev. B 85<\/b>, 165113 (2012).<\/p>\n

    Article<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Ramanantoanina, H. & Daul, C. A non-empirical calculation of 2p core-electron excitation in compounds with 3d transition metal ions using ligand-field and density functional theory (LFDFT). Phys. Chem. Chem. Phys. 19<\/b>, 20919\u201320929 (2017).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Singh, S. K., Eng, J., Atanasov, M. & Neese, F. Covalency and chemical bonding in transition metal complexes: an ab initio based ligand field perspective. Coord. Chem. Rev. 344<\/b>, 2\u201325 (2017).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Chantzis, A., Kowalska, J. K., Maganas, D., DeBeer, S. & Neese, F. Ab initio wave function-based determination of element specific shifts for the efficient calculation of X-ray absorption spectra of main group elements and first row transition metals. J. Chem. Theory Comput. 14<\/b>, 3686\u20133702 (2018).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Maganas, D., Kowalska, J. K., Van Stappen, C., DeBeer, S. & Neese, F. Mechanism of L2,3-edge x-ray magnetic circular dichroism intensity from quantum chemical calculations and experiment \u2014 a case study on V(IV)\/V(III) complexes. J. Chem. Phys. 152<\/b>, 114107 (2020).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Van Stappen, C. et al. Correlating valence and 2p3d RIXS spectroscopies: a ligand-field study of spin-crossover iron(II). Inorg. Chem. 63<\/b>, 7386\u20137400 (2024).<\/p>\n

    Article<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n     PubMed Central<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Birsen Boydas, E. & Roemelt, M. The trials and triumphs of modelling X-ray absorption spectra of transition metal phthalocyanines. Phys. Chem. Chem. Phys. 26<\/b>, 20376\u201320387 (2024).<\/p>\n

    Article<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Malmqvist, P. A., Pierloot, K., Shahi, A. R. M., Cramer, C. J. & Gagliardi, L. The restricted active space followed by second-order perturbation theory method: theory and application to the study of CuO2 and Cu2O2 systems. J. Chem. Phys. 128<\/b>, 204109 (2008).<\/p>\n

    Article<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Pinjari, R. V., Delcey, M. G., Guo, M., Odelius, M. & Lundberg, M. Restricted active space calculations of L-edge X-ray absorption spectra: from molecular orbitals to multiplet states. J. Chem. Phys. 141<\/b>, 124116 (2014).<\/p>\n

    Article<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Josefsson, I. et al. 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. J. Phys. Chem. Lett. 3<\/b>, 3565\u20133570 (2012).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Boydas, E. B., Winter, B., Batchelor, D. & Roemelt, M. Insight into the X-ray absorption spectra of Cu-porphyrazines from electronic structure theory. Int. J. Quantum Chem. 121<\/b>, e26515 (2021).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Guo, Y., Sivalingam, K., Valeev, E. F. & Neese, F. SparseMaps \u2014 A systematic infrastructure for reduced-scaling electronic structure methods. III. Linear-scaling multireference domain-based pair natural orbital N-electron valence perturbation theory. J. Chem. Phys. 144<\/b>, 094111 (2016).<\/p>\n

    Article<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Menezes, F., Kats, D. & Werner, H.-J. Local complete active space second-order perturbation theory using pair natural orbitals (PNO-CASPT2). J. Chem. Phys. 145<\/b>, 124115 (2016).<\/p>\n

    Article<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Maganas, D., Kowalska, J. K., Nooijen, M., DeBeer, S. & Neese, F. Comparison of multireference ab initio wavefunction methodologies for X-ray absorption edges: a case study on [Fe(II\/III)Cl4]2\u2212\/1\u2212 molecules. J. Chem. Phys. 150<\/b>, 104106 (2019).<\/p>\n

    Article<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Helmich-Paris, B. Simulating X-ray absorption spectra with complete active space self-consistent field linear response methods. Int. J. Quantum Chem. 121<\/b>, e26559 (2021).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Bagus, P. S., Nelin, C. J., Ilton, E. S., Sassi, M. J. & Rosso, K. M. Analysis of X-ray adsorption edges: L2,3 edge of FeCl4\u2212. J. Chem. Phys. 147<\/b>, 224306 (2017).<\/p>\n

    Article<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Ganyushin, D. & Neese, F. A fully variational spin-orbit coupled complete active space self-consistent field approach: application to electron paramagnetic resonance g-tensors. J. Chem. Phys. 138<\/b>, 104113 (2013).<\/p>\n

    Article<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Brik, M. G., Ogasawara, K., Ikeno, H. & Tanaka, I. Fully relativistic calculations of the L2,3-edge XANES spectra for vanadium oxides. Eur. Phys. J. B 51<\/b>, 345\u2013355 (2006).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Bagus, P. S., Freund, H., Kuhlenbeck, H. & Ilton, E. S. A new analysis of X-ray adsorption branching ratios: use of Russell\u2013Saunders coupling. Chem. Phys. Lett. 455<\/b>, 331\u2013334 (2008).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Bjornsson, R. et al. Molybdenum L-Edge XAS spectra of MoFe nitrogenase. Z. Anorg. Allg. Chem. 641<\/b>, 65\u201371 (2015).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Jay, R. M. et al. Tracking C\u2013H activation with orbital resolution. Science 380<\/b>, 955\u2013960 (2023).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Van Kuiken, B. E. et al. Simulating Ru L3-Edge X-ray absorption spectroscopy with time-dependent density functional theory: model complexes and electron localization in mixed-valence metal dimers. J. Phys. Chem. A 117<\/b>, 4444\u20134454 (2013).<\/p>\n

    Article<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Alperovich, I. et al. Understanding the electronic structure of 4d metal complexes: from molecular spinors to L-edge spectra of a di-Ru catalyst. J. Am. Chem. Soc. 133<\/b>, 15786\u201315794 (2011).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Carra, P., Thole, B. T., Altarelli, M. & Wang, X. X-ray circular dichroism and local magnetic fields. Phys. Rev. Lett. 70<\/b>, 694\u2013697 (1993).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Funk, T., Deb, A., George, S. J., Wang, H. & Cramer, S. P. X-ray magnetic circular dichroism \u2014 a high energy probe of magnetic properties. Coord. Chem. Rev. 249<\/b>, 3\u201330 (2005).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Piamonteze, C., Miedema, P. & de Groot, F. M. F. Accuracy of the spin sum rule in XMCD for the transition-metal L edges from manganese to copper. Phys. Rev. B 80<\/b>, 184410 (2009).<\/p>\n

    Article<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Guo, M., Braun, A., Sokaras, D. & Kroll, T. Iron K\u03b2 X-ray emission spectroscopy: the origin of spectral features from atomic to molecular systems using multi-configurational calculations. J. Phys. Chem. A 128<\/b>, 1260\u20131273 (2024).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Ito, Y. et al. Structure of high-resolution K\u03b21,3 x-ray emission spectra for the elements from Ca to Ge. Phys. Rev. A 97<\/b>, 052505 (2018).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Nguyen, T. V. B., Melia, H. A., Janssens, F. I. & Chantler, C. T. Multiconfiguration Dirac-Hartree-Fock theory for copper K\u03b1 and K\u03b2 diagram lines, satellite spectra, and ab initio determination of single and double shake probabilities. Phys. Rev. A 105<\/b>, 022811 (2022).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Glatzel, P. et al. The electronic structure of Mn in oxides, coordination complexes, and the oxygen-evolving complex of photosystem II studied by resonant inelastic X-ray scattering. J. Am. Chem. Soc. 126<\/b>, 9946\u20139959 (2004).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n     PubMed Central<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Peng, G. et al. High-resolution manganese x-ray fluorescence spectroscopy. Oxidation-state and spin-state sensitivity. J. Am. Chem. Soc. 116<\/b>, 2914\u20132920 (1994).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Glatzel, P., Jacquamet, L., Bergmann, U., de Groot, F. M. F. & Cramer, S. P. Site-selective EXAFS in mixed-valence compounds using high-resolution fluorescence detection: a study of iron in Prussian Blue. Inorg. Chem. 41<\/b>, 3121\u20133127 (2002).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Norman, P. & Dreuw, A. Simulating X-ray spectroscopies and calculating core-excited states of molecules. Chem. Rev. 118<\/b>, 7208\u20137248 (2018).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Maganas, D., DeBeer, S. & Neese, F. A restricted open configuration interaction with singles method to calculate valence-to-core resonant X-ray emission spectra: a case study. Inorg. Chem. 56<\/b>, 11819\u201311836 (2017).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n     PubMed Central<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Eisenberger, P., Platzman, P. M. & Winick, H. X-ray resonant Raman scattering: observation of characteristic radiation narrower than the lifetime width. Phys. Rev. Lett. 36<\/b>, 623\u2013626 (1976).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    H\u00e4m\u00e4l\u00e4inen, K., Siddons, D. P., Hastings, J. B. & Berman, L. E. Elimination of the inner-shell lifetime broadening in x-ray-absorption spectroscopy. Phys. Rev. Lett. 67<\/b>, 2850\u20132853 (1991).<\/p>\n

    Article<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Hayashi, H., Udagawa, Y., Caliebe, W. A. & Kao, C.-C. Lifetime-broadening removed X-ray absorption near edge structure by resonant inelastic X-ray scattering spectroscopy. Chem. Phys. Lett. 371<\/b>, 125\u2013130 (2003).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    de Groot, F. M. F., Krisch, M. H. & Vogel, J. Spectral sharpening of the Pt L edges by high-resolution x-ray emission. Phys. Rev. B 66<\/b>, 195112 (2002).<\/p>\n

    Article<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Carra, P., Fabrizio, M. & Thole, B. T. High resolution X-ray resonant Raman scattering. Phys. Rev. Lett. 74<\/b>, 3700\u20133703 (1995).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Chernev, P. et al. Hydride binding to the active site of [FeFe]-hydrogenase. Inorg. Chem. 53<\/b>, 12164\u201312177 (2014).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Castillo, R. G. et al. Probing physical oxidation state by resonant X-ray emission spectroscopy: applications to iron model complexes and nitrogenase. Angew. Chem. Int. Ed. 60<\/b>, 10112\u201310121 (2021).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Hall, E. R. et al. Valence-to-core-detected X-ray absorption spectroscopy: targeting ligand selectivity. J. Am. Chem. Soc. 136<\/b>, 10076\u201310084 (2014).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Biasin, E. et al. Revealing the bonding of solvated Ru complexes with valence-to-core resonant inelastic X-ray scattering. Chem. Sci. 12<\/b>, 3713\u20133725 (2021).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n     PubMed Central<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Banerjee, A. et al. Accessing metal-specific orbital interactions in C\u2013H activation with resonant inelastic X-ray scattering. Chem. Sci. 15<\/b>, 2398\u20132409 (2024).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n     PubMed Central<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Van Kuiken, B. E., Hahn, A. W., Maganas, D. & DeBeer, S. Measuring spin-allowed and spin-forbidden d\u2013d excitations in vanadium complexes with 2p3d resonant inelastic X-ray Scattering. Inorg. Chem. 55<\/b>, 11497\u201311501 (2016).<\/p>\n

    Article<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Hunault, M. O. J. Y. et al. Direct observation of Cr3+ 3d states in ruby: toward experimental mechanistic evidence of metal chemistry. J. Phys. Chem. A 122<\/b>, 4399\u20134413 (2018).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n     PubMed Central<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Hahn, A. W. et al. Measurement of the ligand field spectra of ferrous and ferric iron chlorides using 2p3d RIXS. Inorg. Chem. 56<\/b>, 8203\u20138211 (2017).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Hahn, A. W. et al. Probing the valence electronic structure of low-spin ferrous and ferric complexes using 2p3d resonant inelastic X-ray scattering (RIXS). Inorg. Chem. 57<\/b>, 9515\u20139530 (2018).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Jay, R. M. et al. Disentangling transient charge density and metal\u2013ligand covalency in photoexcited ferricyanide with femtosecond resonant inelastic soft X-ray scattering. J. Phys. Chem. Lett. 9<\/b>, 3538\u20133543 (2018).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Kunnus, K. et al. Viewing the valence electronic structure of ferric and ferrous hexacyanide in solution from the Fe and cyanide perspectives. J. Phys. Chem. B 120<\/b>, 7182\u20137194 (2016).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Cutsail, G. E. et al. High-resolution iron X-ray absorption spectroscopic and computational studies of non-heme diiron peroxo intermediates. J. Inorg. Biochem. 203<\/b>, 110877 (2020).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Henthorn, J. T. et al. Localized electronic structure of nitrogenase FeMoco revealed by selenium K-edge high resolution X-ray absorption spectroscopy. J. Am. Chem. Soc. 141<\/b>, 13676\u201313688 (2019).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n     PubMed Central<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Fransson, T. et al. Effects of x-ray free-electron laser pulse intensity on the Mn K\u03b21,3 x-ray emission spectrum in photosystem II \u2014 a case study for metalloprotein crystals and solutions. Struct. Dyn. 8<\/b>, 064302 (2021).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n     PubMed Central<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Drosou, M., Comas-Vil\u00e0, G., Neese, F., Salvador, P. & Pantazis, D. A. Does serial femtosecond crystallography depict state-specific catalytic intermediates of the oxygen-evolving complex? J. Am. Chem. Soc. 145<\/b>, 10604\u201310621 (2023).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n     PubMed Central<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Zaharieva, I. et al. Room-temperature energy-sampling K\u03b2 X-ray emission spectroscopy of the Mn4Ca complex of photosynthesis reveals three manganese-centered oxidation steps and suggests a coordination change prior to O2 formation. Biochemistry 55<\/b>, 4197\u20134211 (2016).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Glatzel, P. et al. Electronic structural changes of Mn in the oxygen-evolving complex of photosystem II during the catalytic cycle. Inorg. Chem. 52<\/b>, 5642\u20135644 (2013).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n     PubMed Central<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Einsle, O. et al. Nitrogenase MoFe-protein at 1.16 \u00c5 resolution: a central ligand in the FeMo-cofactor. Science 297<\/b>, 1696\u20131700 (2002).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Rees, J. A. et al. The Fe\u2013V cofactor of vanadium nitrogenase contains an interstitial carbon atom. Angew. Chem. Int. Ed. 54<\/b>, 13249\u201313252 (2015).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Decamps, L., Rice, D. & DeBeer, S. An Fe6C core in all nitrogenase cofactors. Angew. Chem. Int. Ed. 61<\/b>, e202209190 (2022).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Bjornsson, R. et al. Identification of a spin-coupled Mo(III) in the nitrogenase iron\u2013molybdenum cofactor. Chem. Sci. 5<\/b>, 3096\u20133103 (2014).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Kowalska, J. K. et al. X-ray magnetic circular dichroism spectroscopy applied to nitrogenase and related models: experimental evidence for a spin-coupled molybdenum(III) center. Angew. Chem. Int. Ed. 58<\/b>, 9373\u20139377 (2019).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Spatzal, T., Perez, K. A., Howard, J. B. & Rees, D. C. Catalysis-dependent selenium incorporation and migration in the nitrogenase active site iron-molybdenum cofactor. eLife 4<\/b>, e11620 (2015).<\/p>\n

    Article<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n     PubMed Central<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Mebs, S., Braun, B., Kositzki, R., Limberg, C. & Haumann, M. Abrupt versus gradual spin-crossover in FeII(phen)2(NCS)2 and FeIII(dedtc)3 compared by X-ray absorption and emission spectroscopy and quantum-chemical calculations. Inorg. Chem. 54<\/b>, 11606\u201311624 (2015).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Smolentsev, G., Soldatov, A. V. & Chen, L. X. Three-dimensional local structure of photoexcited Cu diimine complex refined by quantitative XANES analysis. J. Phys. Chem. A 112<\/b>, 5363\u20135367 (2008).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Velasco, L. et al. Mapping the ultrafast mechanistic pathways of Co photocatalysts in pure water through time-resolved X-ray spectroscopy. ChemSusChem 16<\/b>, e202300719 (2023).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Moonshiram, D. et al. Tracking the structural and electronic configurations of a cobalt proton reduction catalyst in water. J. Am. Chem. Soc. 138<\/b>, 10586\u201310596 (2016).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Li, Z.-J. et al. Tracking Co(I) intermediate in operando in photocatalytic hydrogen evolution by X-ray transient absorption spectroscopy and DFT calculation. J. Phys. Chem. Lett. 7<\/b>, 5253\u20135258 (2016).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Smolentsev, G. et al. Structure of the CoI intermediate of a cobalt pentapyridyl catalyst for hydrogen evolution revealed by time-resolved X-ray spectroscopy. ChemSusChem 11<\/b>, 3087\u20133091 (2018).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Kunnus, K. et al. Vibrational wavepacket dynamics in Fe carbene photosensitizer determined with femtosecond X-ray emission and scattering. Nat. Commun. 11<\/b>, 634 (2020).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n     PubMed Central<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Katayama, T. et al. Tracking multiple components of a nuclear wavepacket in photoexcited Cu(I)-phenanthroline complex using ultrafast X-ray spectroscopy. Nat. Commun. 10<\/b>, 3606 (2019).<\/p>\n

    Article<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n     PubMed Central<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Rogvall, J., Singh, R., Vacher, M. & Lundberg, M. Sensitivity of K\u03b2 mainline X-ray emission to structural dynamics in iron photosensitizer. Phys. Chem. Chem. Phys. 25<\/b>, 10447\u201310459 (2023).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n     PubMed Central<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Liekhus-Schmaltz, C. et al. Femtosecond X-ray spectroscopy directly quantifies transient excited-state mixed valency. J. Phys. Chem. Lett. 13<\/b>, 378\u2013386 (2022).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Capano, G., Chergui, M., Rothlisberger, U., Tavernelli, I. & Penfold, T. J. A quantum dynamics study of the ultrafast relaxation in a prototypical Cu(I)\u2013phenanthroline. J. Phys. Chem. A 118<\/b>, 9861\u20139869 (2014).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Rankine, C. D. & Penfold, T. J. Progress in the theory of X-ray spectroscopy: from quantum chemistry to machine learning and ultrafast dynamics. J. Phys. Chem. A 125<\/b>, 4276\u20134293 (2021).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Shaik, S. Two-state reactivity: personal recounting of its conception and future prospects. Isr. J. Chem. 60<\/b>, 938\u2013956 (2020).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Rice, D. B., Wong, D., Weyherm\u00fcller, T., Neese, F. & DeBeer, S. The spin-forbidden transition in iron(IV)-oxo catalysts relevant to two-state reactivity. Sci. Adv. 10<\/b>, eado1603 (2024).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n     PubMed Central<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Liao, J., Yang, J., Wang, D. & Dong, J. Combining experiment and theory for precise structure identification of single-atom catalysts. Chem Catal. 2<\/b>, 2114\u20132117 (2022).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Lomachenko, K. A. et al. The Cu-CHA deNOx catalyst in action: temperature-dependent NH3-assisted selective catalytic reduction monitored by operando XAS and XES. J. Am. Chem. Soc. 138<\/b>, 12025\u201312028 (2016).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    L\u00e4tsch, L. et al. Tracking coordination environment and reaction intermediates in homogeneous and heterogeneous epoxidation catalysts via Ti L2,3-edge near-edge X-ray absorption fine structures. J. Am. Chem. Soc. 146<\/b>, 7456\u20137466 (2024).<\/p>\n

    Article<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Schoonjans, T. et al. The xraylib library for X-ray\u2013matter interactions. Recent developments. Spectrochim. Acta B 66<\/b>, 776\u2013784 (2011).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Dittmer, A. Exploring Problems in Inorganic Solid-state Systems with Wavefunction-based Molecular Spectroscopy Methods. PhD thesis, Rheinischen Friedrich-Wilhelms-Universit\u00e4t Bonn (2024).<\/p>\n<\/li>\n

  • \n

    Jannuzzi, S. A. V., Peredkov, S., Mathe, Z. S. & DeBeer, S. Fe valence-to-core X-ray emission spectra of iron tetrachloride salts. Edmond Open Research Data Repository https:\/\/doi.org\/10.17617\/3.NMPS8V<\/a> (2025).<\/p>\n<\/li>\n

  • \n

    Becke, A. D. Density\u2010functional thermochemistry. III. The role of exact exchange. J. Chem. Phys. 98<\/b>, 5648\u20135652 (1993).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Stephens, P. J., Devlin, F. J., Chabalowski, C. F. & Frisch, M. J. Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields. J. Phys. Chem. 98<\/b>, 11623\u201311627 (1994).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Weigend, F. & Ahlrichs, R. Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: design and assessment of accuracy. Phys. Chem. Chem. Phys. 7<\/b>, 3297\u20133305 (2005).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Pantazis, D. A., Chen, X. Y., Landis, C. R. & Neese, F. All-electron scalar relativistic basis sets for third-row transition metal atoms. J. Chem. Theory Comput. 4<\/b>, 908\u2013919 (2008).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    March, A. M. et al. Feasibility of valence-to-core X-ray emission spectroscopy for tracking transient species. J. Phys. Chem. C 119<\/b>, 14571\u201314578 (2015).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Maganas, D. et al. First principles calculations of the structure and V L-edge X-ray absorption spectra of V2O5 using local pair natural orbital coupled cluster theory and spin\u2013orbit coupled configuration interaction approaches. Phys. Chem. Chem. Phys. 15<\/b>, 7260 (2013).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Staemmler, V. in Theoretical Aspects of Transition Metal Catalysis. Topics in Organometallic Chemistry, Vol. 12 (ed. Frenking, G.) 219\u2013256 (Springer, 2005).<\/p>\n<\/li>\n

  • \n

    Hahn, A. W. Development and Application of Resonant Inelastic X-ray Scattering Spectroscopy in Inorganic Chemistry. PhD thesis, Ruhr-Universit\u00e4t Bochum (2018).<\/p>\n<\/li>\n

  • \n

    Grabenstetter, J. E., Tseng, T. J. & Grein, F. Generation of genealogical spin eigenfunctions. Int. J. Quantum Chem. 10<\/b>, 143\u2013149 (1976).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Chilkuri, V. G. & Neese, F. Comparison of many-particle representations for selected-CI I: a tree based approach. J. Comput. Chem. 42<\/b>, 982\u20131005 (2021).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n     PubMed<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n

  • \n

    Neese, F. Prediction of molecular properties and molecular spectroscopy with density functional theory: from fundamental theory to exchange-coupling. Coord. Chem. Rev. 253<\/b>, 526\u2013563 (2009).<\/p>\n

    Article<\/a>\u00a0
    \n     CAS<\/a>\u00a0
    \n
    \n Google Scholar<\/a>\u00a0\n <\/p>\n<\/li>\n","protected":false},"excerpt":{"rendered":"Lamberti, C. & Van Bokhoven, J. A. (eds) X-Ray Absorption and X-Ray Emission Spectroscopy: Theory and Applications (Wiley,…\n","protected":false},"author":2,"featured_media":145882,"comment_status":"","ping_status":"","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[3845],"tags":[62767,49349,62766,62765,49461,3968,62770,62768,62769,74,70,16,15],"class_list":{"0":"post-145881","1":"post","2":"type-post","3":"status-publish","4":"format-standard","5":"has-post-thumbnail","7":"category-physics","8":"tag-analytical-chemistry","9":"tag-biochemistry","10":"tag-chemistry-food-science","11":"tag-computational-chemistry","12":"tag-excited-states","13":"tag-general","14":"tag-inorganic-chemistry","15":"tag-organic-chemistry","16":"tag-physical-chemistry","17":"tag-physics","18":"tag-science","19":"tag-uk","20":"tag-united-kingdom"},"share_on_mastodon":{"url":"https:\/\/pubeurope.com\/@uk\/114600559603037499","error":""},"_links":{"self":[{"href":"https:\/\/www.europesays.com\/uk\/wp-json\/wp\/v2\/posts\/145881","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/www.europesays.com\/uk\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/www.europesays.com\/uk\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/www.europesays.com\/uk\/wp-json\/wp\/v2\/users\/2"}],"replies":[{"embeddable":true,"href":"https:\/\/www.europesays.com\/uk\/wp-json\/wp\/v2\/comments?post=145881"}],"version-history":[{"count":0,"href":"https:\/\/www.europesays.com\/uk\/wp-json\/wp\/v2\/posts\/145881\/revisions"}],"wp:featuredmedia":[{"embeddable":true,"href":"https:\/\/www.europesays.com\/uk\/wp-json\/wp\/v2\/media\/145882"}],"wp:attachment":[{"href":"https:\/\/www.europesays.com\/uk\/wp-json\/wp\/v2\/media?parent=145881"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.europesays.com\/uk\/wp-json\/wp\/v2\/categories?post=145881"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.europesays.com\/uk\/wp-json\/wp\/v2\/tags?post=145881"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}