Publikationer i Marcus Lundbergs grupp

  • de Groot, Frank M. F.; Elnaggar, Hebatalla; Frati, Federica; Wang, Ru-pan et al.

    2p x-ray absorption spectroscopy of 3d transition metal systems

    Ingår i Journal of Electron Spectroscopy and Related Phenomena, 2021.

    Open access
  • Kroll, Thomas; Baker, Michael L.; Wilson, Samuel A.; Lundberg, Marcus et al.

    Effect of 3d/4p Mixing on 1s2p Resonant Inelastic X-ray Scattering: Electronic Structure of Oxo-Bridged Iron Dimers

    Ingår i Journal of the American Chemical Society, s. 4569-4584, 2021.

  • Boniolo, Manuel; Chernev, Petko; Cheah, Mun Hon; Heizmann, Philipp A. et al.

    Electronic and geometric structure effects on one-electron oxidation of first-row transition metals in the same ligand framework

    Ingår i Dalton Transactions, s. 660-674, 2021.

    Open access
  • Delcey, Mickael G; Couto, Rafael Carvalho; Sorensen, Lasse Kragh; Fernández Galván, Ignacio et al.

    Exact semi-classical light-matter interaction operator applied to two-photon processes with strong relativistic effects

    Ingår i Journal of Chemical Physics, 2020.

    Open access
  • Vacher, Morgane; Kunnus, Kristjan; Delcey, Mickael G; Gaffney, Kelly J. et al.

    Origin of core-to-core x-ray emission spectroscopy sensitivity to structural dynamics

    Ingår i STRUCTURAL DYNAMICS-US, 2020.

    Open access
  • Aquilante, Francesco; Autschbach, Jochen; Baiardi, Alberto; Battaglia, Stefano et al.

    Modern quantum chemistry with [Open]Molcas

    Ingår i Journal of Chemical Physics, 2020.

    Open access
  • Källman, Erik; Guo, Meiyuan; Delcey, Mickael G; Meyer, Drew A. et al.

    Simulations of valence excited states in coordination complexes reached through hard X-ray scattering

    Ingår i Physical Chemistry, Chemical Physics - PCCP, s. 8325-8335, 2020.

    Open access
  • Lindblad, Rebecka; Kjellsson, Ludvig; Couto, Rafael Carvalho; Timm, M. et al.

    X-Ray Absorption Spectrum of the N-2(+) Molecular Ion

    Ingår i Physical Review Letters, 2020.

    Open access
  • Källman, Erik; Delcey, Mickael G; Guo, Meiyuan; Lindh, Roland et al.

    Quantifying similarity for spectra with a large number of overlapping transitions: Examples from soft X-ray spectroscopy

    Ingår i Chemical Physics, 2020.

  • Boniolo, Manuel; Shylin, Sergii I.; Chernev, Petko; Cheah, Mun Hon et al.

    Spin transition in a ferrous chloride complex supported by a pentapyridine ligand

    Ingår i Chemical Communications, s. 2703-2706, 2020.

    Open access
  • Ertan, Emelie; Lundberg, Marcus; Sörensen, Lasse Kragh; Odelius, Michael

    Setting the stage for theoretical x-ray spectra of the H2S molecule with multi-configurational quantum chemical calculations of the energy landscape

    Ingår i Journal of Chemical Physics, 2020.

  • Kunnus, Kristjan; Vacher, Morgane; Harlang, Tobias C. B.; Kjaer, Kasper S. et al.

    Vibrational wavepacket dynamics in Fe carbene photosensitizer determined with femtosecond X-ray emission and scattering

    Ingår i Nature Communications, 2020.

    Open access
  • Kayser, Yves; Milne, Chris; Juranic, Pavle; Sala, Leonardo et al.

    Core-level nonlinear spectroscopy triggered by stochastic X-ray pulses

    Ingår i Nature Communications, 2019.

    Open access
  • Fernández Galván, Ignacio; Vacher, Morgane; Alavi, Ali; Angeli, Celestino et al.

    OpenMolcas: From Source Code to Insight

    Ingår i Journal of Chemical Theory and Computation, s. 5925-5964, 2019.

  • Delcey, Mickael G; Sörensen, Lasse Kragh; Vacher, Morgane; Couto, Rafael Carvalho et al.

    Efficient calculations of a large number of highly excited states for multiconfigurational wavefunctions

    Ingår i Journal of Computational Chemistry, s. 1789-1799, 2019.

    Open access
  • Giussani, Angelo; Farahani, Pooria; Martinez-Muñoz, Daniel; Lundberg, Marcus et al.

    Molecular Basis of the Chemiluminescence Mechanism of Luminol

    Ingår i Chemistry - A European Journal, s. 5202-5213, 2019.

    Open access
  • Blachucki, W.; Kayser, Y.; Czapla-Masztafiak, J.; Guo, Meiyuan et al.

    Inception of electronic damage of matter by photon-driven post-ionization mechanisms

    Ingår i Structural Dynamics, 2019.

    Open access
  • Esmieu, Charlene; Guo, Meiyuan; Redman, Holly J.; Lundberg, Marcus et al.

    Synthesis of a miniaturized [FeFe] hydrogenase model system

    Ingår i Dalton Transactions, s. 2280-2284, 2019.

    Open access
  • Lundberg, Marcus; Delcey, Mickaël G.

    Multiconfigurational Approach to X-ray Spectroscopy of Transition Metal Complexes

    Ingår i Transition Metals in Coordination Environments, s. 185-217, 2019.

    Open access
  • Lundberg, Marcus; Wernet, Philippe

    Resonant Inelastic X-ray Scattering (RIXS) Studies in Chemistry: Present and Future

    Ingår i Synchrotron Light Sources and Free-Electron Lasers, 2019.

    Open access
  • Yan, James J.; Kroll, Thomas; Baker, Michael L.; Wilson, Samuel A. et al.

    Resonant inelastic X-ray scattering determination of the electronic structure of oxyhemoglobin and its model complex

    Ingår i Proceedings of the National Academy of Sciences of the United States of America, s. 2854-2859, 2019.

    Open access
  • Sørensen, Lasse Kragh; Kieri, Emil; Srivastav, Shruti; Lundberg, Marcus et al.

    Implementation of a semiclassical light-matter interaction using the Gauss–Hermite quadrature: A simple alternative to the multipole expansion

    Ingår i Physical Review A: covering atomic, molecular, and optical physics and quantum information, 2019.

  • Guo, Meiyuan; Källman, Erik; Pinjari, Rahul V.; Couto, Rafael Carvalho et al.

    Fingerprinting Electronic Structure of Heme Iron by Ab Initio Modeling of Metal L-Edge X-ray Absorption Spectra

    Ingår i Journal of Chemical Theory and Computation, s. 477-489, 2019.

    Open access
  • Jayasinghe-Arachchige, Vindi M.; Hu, Qiaoyu; Sharma, Gaurav; Paul, Thomas J. et al.

    Hydrolysis of Chemically Distinct Sites of Human Serum Albumin by Polyoxometalate: A Hybrid QM/MM (ONIOM) Study

    Ingår i Journal of Computational Chemistry, s. 51-61, 2019.

    Open access
  • Bengtson, Charlotta; Ahlkvist, Mikaela; Ekeroth, William; Nilsen-Moe, Astrid et al.

    Kursutveckling i partnerskap mellan lärare och studenter

    Ingår i Pedagogiska utmaningar i en dynamisk samtid, s. 38-51, 2018.

    Open access
  • Bengtson, Charlotta; Ahlkvist, Mikaela; Ekeroth, William; Nilsen-Moe, Astrid et al.

    Kursutveckling i partnerskap mellan lärare och studenter

    2018.

    Open access
  • Jay, Raphael; Norell, Jesper; Kunnus, Kristjan; Lundberg, Marcus et al.

    Dynamcis of local charge densities and metal-ligand covalency in iron complexes from femtosecond resonant inelastic soft X-ray scattering

    Ingår i Abstracts of Papers of the American Chemical Society, 2018.

  • Kunnus, Kristjan; Harlang, Tobias; Kjaer, Kasper Skov; Vacher, Morgane et al.

    Coherent structural dynamics observed with femtosecond Fe K alpha and K beta X-ray emission spectroscopies

    Ingår i Abstracts of Papers of the American Chemical Society, 2018.

  • Norell, Jesper; Jay, Raphael; Hantschmann, Markus; Eckert, Sebastian et al.

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

    Ingår i Abstracts of Papers of the American Chemical Society, 2018.

  • Pettersson-Rimgard, Belinda; Föhlinger, Jens; Petersson, Jonas; Lundberg, Marcus et al.

    Ultrafast Interligand Electron Transfer in cis-[Ru(4,4’-dicarboxylate-2,2’-bipyridine)2(NCS)2]4- and Implications for Electron Injection Limitations in Dye Sensitized Solar Cells

    Ingår i Chemical Science, s. 7958-7967, 2018.

    Open access
  • Jay, Raphael M.; Norell, Jesper; Eckert, Sebastian; Hantschmann, Markus et al.

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

    Ingår i Journal of Physical Chemistry Letters, s. 3538-3543, 2018.

    Open access
  • Kroll, Thomas; Hadt, Ryan; Wilson, Samuel; Baker, Michael et al.

    Insight into the electronic structure of transition metal ion complexes from resonant inelastic X-ray scattering

    Ingår i Abstracts of Papers of the American Chemical Society, 2017.

  • Kubin, Markus; Guo, Meiyuan; Ekimova, Maria; Källman, Erik et al.

    Cr L-Edge X-ray Absorption Spectroscopy of CrIII(acac)3 in Solution with Measured and Calculated Absolute Absorption Cross Sections

    Ingår i Journal of Physical Chemistry B, s. 7375-7384, 2018.

    Open access
  • Kubin, Markus; Guo, Meiyuan; Kroll, Thomas; Lächel, Heike et al.

    Probing the oxidation state of transition metal complexes: a case study on how charge and spin densities determine Mn L-edge X-ray absorption energies

    Ingår i Chem. Sci., s. 6813-6829, 2018.

    Open access
  • Kubin, Markus; Kern, Jan; Guo, Meiyuan; Källman, Erik et al.

    X-ray-induced sample damage at the Mn L-edge: a case study for soft X-ray spectroscopy of transition metal complexes in solution

    Ingår i Physical Chemistry, Chemical Physics - PCCP, s. 16817-16827, 2018.

    Open access
  • Liu, Tianfei; Guo, Meiyuan; Orthaber, Andreas; Lomoth, Reiner et al.

    Accelerating proton-coupled electron transfer of metal hydrides in catalyst model reactions

    Ingår i Nature Chemistry, s. 881-887, 2018.

    Open access
  • Kubin, Markus; Guo, Meiyuan; Ekimova, Maria; Baker, Michael L. et al.

    Direct Determination of Absolute Absorption Cross Sections at the L-Edge of Dilute Mn Complexes in Solution Using a Transmission Flatjet

    Ingår i Inorganic Chemistry, s. 5449-5462, 2018.

    Open access
  • Norell, Jesper; Jay, Raphael M.; Hantschmann, Markus; Eckert, Sebastian et al.

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

    Ingår i Physical Chemistry, Chemical Physics - PCCP, s. 7243-7253, 2018.

    Open access
  • Bengtson, Charlotta; Ahlkvist, Mikaela; Ekeroth, William; Nilsen-Moe, Astrid et al.

    Working as Partners: Course Development by a Student–Teacher Team

    Ingår i International Journal for the Scholarship of Teaching & Learning, 2017.

    Open access
  • Sörensen, Lasse Kragh; Lindh, Roland; Lundberg, Marcus

    Gauge origin independence in finite basis sets and perturbation theory

    Ingår i Chemical Physics Letters, s. 536-542, 2017.

    Open access
  • Heijkenskjöld, Filip; Edvardsson, Bengt; Lundberg, Marcus

    Aktiva studenter gör demonstrationsexperiment (2)

    2017.

    Open access
  • Heijkenskjöld, Filip; Edvardsson, Bengt; Marcus, Lundberg

    Aktiva studenter gör demonstrationsexperiment (1)

    2017.

  • Sørensen, Lasse Kragh; Guo, Meiyuan; Lindh, Roland; Lundberg, Marcus

    Applications to metal K pre-edges of transitionmetal dimers illustrate the approximate origin independence for the intensities in the length representation

    Ingår i Molecular Physics, s. 174-189, 2017.

    Open access
  • Bengtson, Charlotta; Lundberg, Marcus

    Studentmedverkan i utvecklingen av kursen ”Fysik för kemister”

    Ingår i För pedagogisk utveckling tillsammans, s. 20-26, 2016.

    Open access
  • Vedin, Nathalie Proos; Lundberg, Marcus

    Protein effects in non-heme iron enzyme catalysis: insights from multiscale models

    Ingår i Journal of Biological Inorganic Chemistry, s. 645-657, 2016.

    Open access
  • Kunnus, Kristjan; Zhang, Wenkai; Delcey, Mickael G.; Pinjari, Rahul V. et al.

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

    Ingår i Journal of Physical Chemistry B, s. 7182-7194, 2016.

    Open access
  • Guo, Meiyuan; Erik, Källman; Sørensen, Lasse Kragh; Delcey, Mickaël G. et al.

    Molecular orbital simulations of metal 1s2p resonant inelastic X-ray scattering

    Ingår i Journal of Physical Chemistry A, s. 5848-5855, 2016.

    Open access
  • Challenges in Enzyme Catalysis - Photosystem II and Orotidine Decarboxylase

    A Density Functional Theory Treatment Lundberg, Marcus

    Open access
  • Kroll, Thomas; Lundberg, Marcus; Solomon, Edward I.

    X-Ray Absorption and RIXS on Coordination Complexes

    Ingår i X-Ray Absorption and X-Ray Emission Spectroscopy: Theory and Applications, s. 407-435, 2016.

  • Pinjari, Rahul V.; Delcey, Mickaël G.; Guo, Meiyuan; Odelius, Michael et al.

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

    Ingår i Journal of Computational Chemistry, s. 477-486, 2016.

    Open access