Publications in Lundberg Group

Sensitivity of K beta mainline X-ray emission to structural dynamics in iron photosensitizer

Rogvall, Johanna; Singh, Roshan; Vacher, Morgane; Lundberg, Marcus

Part of Physical Chemistry, Chemical Physics - PCCP, p. 10447-10459, 2023.

DOI for Sensitivity of K beta mainline X-ray emission to structural dynamics in iron photosensitizer Download full text (pdf) of Sensitivity of K beta mainline X-ray emission to structural dynamics in iron photosensitizer

Two routes to hydrogen evolution for a Co-polypyridyl complex with two open sites

Toro, Liqin Xue; Kiriakidi, Sofia; Thapper, Anders; Ott, Sascha et al.

Part of Electronic Structure, 2022.

DOI for Two routes to hydrogen evolution for a Co-polypyridyl complex with two open sites Download full text (pdf) of Two routes to hydrogen evolution for a Co-polypyridyl complex with two open sites

Soft X-ray signatures of cationic manganese-oxo systems, including a high-spin manganese(v) complex

Delcey, Mickaël G.; Lindblad, Rebecka; Timm, Martin; Bülow, Christine et al.

Part of Physical Chemistry, Chemical Physics - PCCP, p. 3598-3610, 2022.

DOI for Soft X-ray signatures of cationic manganese-oxo systems, including a high-spin manganese(v) complex Download full text (pdf) of Soft X-ray signatures of cationic manganese-oxo systems, including a high-spin manganese(v) complex

Water Oxidation by Pentapyridyl Base Metal Complexes?: A Case Study

Boniolo, Manuel; Hossain, Md Kamal; Chernev, Petko; Suremann, Nina F. et al.

Part of Inorganic Chemistry, p. 9104-9118, 2022.

DOI for Water Oxidation by Pentapyridyl Base Metal Complexes?: A Case Study Download full text (pdf) of Water Oxidation by Pentapyridyl Base Metal Complexes?: A Case Study

Approaching the Attosecond Frontier of Dynamics in Matter with the Concept of X-ray Chronoscopy

Blachucki, Wojciech; Wach, Anna; Czapla-Masztafiak, Joanna; Delcey, Mickael et al.

Part of Applied Sciences, 2022.

DOI for Approaching the Attosecond Frontier of Dynamics in Matter with the Concept of X-ray Chronoscopy Download full text (pdf) of Approaching the Attosecond Frontier of Dynamics in Matter with the Concept of X-ray Chronoscopy

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

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

Part of Journal of Electron Spectroscopy and Related Phenomena, 2021.

DOI for 2p x-ray absorption spectroscopy of 3d transition metal systems Download full text (pdf) of 2p x-ray absorption spectroscopy of 3d transition metal systems

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

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

Part of Journal of the American Chemical Society, p. 4569-4584, 2021.

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

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

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

Part of Dalton Transactions, p. 660-674, 2021.

DOI for Electronic and geometric structure effects on one-electron oxidation of first-row transition metals in the same ligand framework Download full text (pdf) of Electronic and geometric structure effects on one-electron oxidation of first-row transition metals in the same ligand framework

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

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

Part of Journal of Chemical Physics, 2020.

DOI for Exact semi-classical light-matter interaction operator applied to two-photon processes with strong relativistic effects Download full text (pdf) of Exact semi-classical light-matter interaction operator applied to two-photon processes with strong relativistic effects

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

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

Part of Structural Dynamics, 2020.

DOI for Origin of core-to-core x-ray emission spectroscopy sensitivity to structural dynamics Download full text (pdf) of Origin of core-to-core x-ray emission spectroscopy sensitivity to structural dynamics

Modern quantum chemistry with [Open]Molcas

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

Part of Journal of Chemical Physics, 2020.

DOI for Modern quantum chemistry with [Open]Molcas Download full text (pdf) of Modern quantum chemistry with [Open]Molcas

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

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

Part of Physical Chemistry, Chemical Physics - PCCP, p. 8325-8335, 2020.

DOI for Simulations of valence excited states in coordination complexes reached through hard X-ray scattering Download full text (pdf) of Simulations of valence excited states in coordination complexes reached through hard X-ray scattering

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

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

Part of Physical Review Letters, 2020.

DOI for X-Ray Absorption Spectrum of the N-2(+) Molecular Ion Download full text (pdf) of X-Ray Absorption Spectrum of the N-2(+) Molecular Ion

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

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

Part of Chemical Physics, 2020.

DOI for Quantifying similarity for spectra with a large number of overlapping transitions: Examples from soft X-ray spectroscopy Download full text (pdf) of Quantifying similarity for spectra with a large number of overlapping transitions: Examples from soft X-ray spectroscopy

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

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

Part of Chemical Communications, p. 2703-2706, 2020.

DOI for Spin transition in a ferrous chloride complex supported by a pentapyridine ligand Download full text (pdf) of Spin transition in a ferrous chloride complex supported by a pentapyridine ligand

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

Ertan, Emelie; Lundberg, Marcus; Sörensen, Lasse Kragh; Odelius, Michael

Part of Journal of Chemical Physics, 2020.

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

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

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

Part of Nature Communications, 2020.

DOI for Vibrational wavepacket dynamics in Fe carbene photosensitizer determined with femtosecond X-ray emission and scattering Download full text (pdf) of Vibrational wavepacket dynamics in Fe carbene photosensitizer determined with femtosecond X-ray emission and scattering

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

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

Part of Nature Communications, 2019.

DOI for Core-level nonlinear spectroscopy triggered by stochastic X-ray pulses Download full text (pdf) of Core-level nonlinear spectroscopy triggered by stochastic X-ray pulses

OpenMolcas: From Source Code to Insight

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

Part of Journal of Chemical Theory and Computation, p. 5925-5964, 2019.

DOI for OpenMolcas: From Source Code to Insight

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

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

Part of Journal of Computational Chemistry, p. 1789-1799, 2019.

DOI for Efficient calculations of a large number of highly excited states for multiconfigurational wavefunctions Download full text (pdf) of Efficient calculations of a large number of highly excited states for multiconfigurational wavefunctions

Molecular Basis of the Chemiluminescence Mechanism of Luminol

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

Part of Chemistry - A European Journal, p. 5202-5213, 2019.

DOI for Molecular Basis of the Chemiluminescence Mechanism of Luminol Download full text (pdf) of Molecular Basis of the Chemiluminescence Mechanism of Luminol

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

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

Part of Structural Dynamics, 2019.

DOI for Inception of electronic damage of matter by photon-driven post-ionization mechanisms Download full text (pdf) of Inception of electronic damage of matter by photon-driven post-ionization mechanisms

Synthesis of a miniaturized [FeFe] hydrogenase model system

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

Part of Dalton Transactions, p. 2280-2284, 2019.

DOI for Synthesis of a miniaturized [FeFe] hydrogenase model system Download full text (pdf) of Synthesis of a miniaturized [FeFe] hydrogenase model system

Multiconfigurational Approach to X-ray Spectroscopy of Transition Metal Complexes

Lundberg, Marcus; Delcey, Mickaël G.

Part of Transition Metals in Coordination Environments, p. 185-217, 2019.

DOI for Multiconfigurational Approach to X-ray Spectroscopy of Transition Metal Complexes Download full text (pdf) of Multiconfigurational Approach to X-ray Spectroscopy of Transition Metal Complexes

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

Lundberg, Marcus; Wernet, Philippe

Part of Synchrotron Light Sources and Free-Electron Lasers, 2019.

DOI for Resonant Inelastic X-ray Scattering (RIXS) Studies in Chemistry: Present and Future Download full text (pdf) of Resonant Inelastic X-ray Scattering (RIXS) Studies in Chemistry: Present and Future

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

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

Part of Proceedings of the National Academy of Sciences of the United States of America, p. 2854-2859, 2019.

DOI for Resonant inelastic X-ray scattering determination of the electronic structure of oxyhemoglobin and its model complex Download full text (pdf) of Resonant inelastic X-ray scattering determination of the electronic structure of oxyhemoglobin and its model complex

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

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

Part of Physical Review A: covering atomic, molecular, and optical physics and quantum information, 2019.

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

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

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

Part of Journal of Chemical Theory and Computation, p. 477-489, 2019.

DOI for Fingerprinting Electronic Structure of Heme Iron by Ab Initio Modeling of Metal L-Edge X-ray Absorption Spectra Download full text (pdf) of Fingerprinting Electronic Structure of Heme Iron by Ab Initio Modeling of Metal L-Edge X-ray Absorption Spectra

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

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

Part of Journal of Computational Chemistry, p. 51-61, 2019.

DOI for Hydrolysis of Chemically Distinct Sites of Human Serum Albumin by Polyoxometalate: A Hybrid QM/MM (ONIOM) Study Download full text (pdf) of Hydrolysis of Chemically Distinct Sites of Human Serum Albumin by Polyoxometalate: A Hybrid QM/MM (ONIOM) Study

Kursutveckling i partnerskap mellan lärare och studenter

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

Part of Pedagogiska utmaningar i en dynamisk samtid, p. 38-51, 2018.

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Kursutveckling i partnerskap mellan lärare och studenter

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

2018.

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

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

Part of Abstracts of Papers of the American Chemical Society, 2018.

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

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

Part of Abstracts of Papers of the American Chemical Society, 2018.

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

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

Part of Abstracts of Papers of the American Chemical Society, 2018.

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

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

Part of Chemical Science, p. 7958-7967, 2018.

DOI for 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 Download full text (pdf) of 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

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

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

Part of Journal of Physical Chemistry Letters, p. 3538-3543, 2018.

DOI for Disentangling Transient Charge Density and Metal-Ligand Covalency in Photoexcited Ferricyanide with Femtosecond Resonant Inelastic Soft X-ray Scattering Download full text (pdf) of Disentangling Transient Charge Density and Metal-Ligand Covalency in Photoexcited Ferricyanide with Femtosecond Resonant Inelastic Soft X-ray Scattering

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

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

Part of Abstracts of Papers of the American Chemical Society, 2017.

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

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

Part of Journal of Physical Chemistry B, p. 7375-7384, 2018.

DOI for Cr L-Edge X-ray Absorption Spectroscopy of CrIII(acac)3 in Solution with Measured and Calculated Absolute Absorption Cross Sections Download full text (pdf) of Cr L-Edge X-ray Absorption Spectroscopy of CrIII(acac)3 in Solution with Measured and Calculated Absolute Absorption Cross Sections

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

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

Part of Chem. Sci., p. 6813-6829, 2018.

DOI for 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 Download full text (pdf) of 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

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

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

Part of Physical Chemistry, Chemical Physics - PCCP, p. 16817-16827, 2018.

DOI for X-ray-induced sample damage at the Mn L-edge: a case study for soft X-ray spectroscopy of transition metal complexes in solution Download full text (pdf) of X-ray-induced sample damage at the Mn L-edge: a case study for soft X-ray spectroscopy of transition metal complexes in solution

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

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

Part of Nature Chemistry, p. 881-887, 2018.

DOI for Accelerating proton-coupled electron transfer of metal hydrides in catalyst model reactions Download full text (pdf) of Accelerating proton-coupled electron transfer of metal hydrides in catalyst model reactions

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

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

Part of Inorganic Chemistry, p. 5449-5462, 2018.

DOI for Direct Determination of Absolute Absorption Cross Sections at the L-Edge of Dilute Mn Complexes in Solution Using a Transmission Flatjet Download full text (pdf) of Direct Determination of Absolute Absorption Cross Sections at the L-Edge of Dilute Mn Complexes in Solution Using a Transmission Flatjet

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

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

Part of Physical Chemistry, Chemical Physics - PCCP, p. 7243-7253, 2018.

DOI for Fingerprints of electronic, spin and structural dynamics from resonant inelastic soft X-ray scattering in transient photo-chemical species Download full text (pdf) of Fingerprints of electronic, spin and structural dynamics from resonant inelastic soft X-ray scattering in transient photo-chemical species

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

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

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

DOI for Working as Partners: Course Development by a Student–Teacher Team Download full text (pdf) of Working as Partners: Course Development by a Student–Teacher Team

Gauge origin independence in finite basis sets and perturbation theory

Sörensen, Lasse Kragh; Lindh, Roland; Lundberg, Marcus

Part of Chemical Physics Letters, p. 536-542, 2017.

DOI for Gauge origin independence in finite basis sets and perturbation theory Download full text (pdf) of Gauge origin independence in finite basis sets and perturbation theory

Aktiva studenter gör demonstrationsexperiment (2)

Heijkenskjöld, Filip; Edvardsson, Bengt; Lundberg, Marcus

2017.

Aktiva studenter gör demonstrationsexperiment (1)

Heijkenskjöld, Filip; Edvardsson, Bengt; Marcus, Lundberg

2017.

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

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

Part of Molecular Physics, p. 174-189, 2017.

DOI for Applications to metal K pre-edges of transitionmetal dimers illustrate the approximate origin independence for the intensities in the length representation Download full text (pdf) of Applications to metal K pre-edges of transitionmetal dimers illustrate the approximate origin independence for the intensities in the length representation

Studentmedverkan i utvecklingen av kursen ”Fysik för kemister”

Bengtson, Charlotta; Lundberg, Marcus

Part of För pedagogisk utveckling tillsammans, p. 20-26, 2016.

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

Vedin, Nathalie Proos; Lundberg, Marcus

Part of Journal of Biological Inorganic Chemistry, p. 645-657, 2016.

DOI for Protein effects in non-heme iron enzyme catalysis: insights from multiscale models Download full text (pdf) of Protein effects in non-heme iron enzyme catalysis: insights from multiscale models