Marcus Lundbergs grupp

Electronic Structure of the Complete Series of Gas-Phase Manganese Acetylacetonates by X-ray Absorption Spectroscopy

Ablyasova, Olesya S.; Guo, Meiyuan; Zamudio-Bayer, Vicente; Kubin, Markus et al.

Ingår i Journal of Physical Chemistry A, s. 7121-7131, 2023

• DOI för Electronic Structure of the Complete Series of Gas-Phase Manganese Acetylacetonates by X-ray Absorption Spectroscopy
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The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

Manni, Giovanni Li; Fernández Galván, Ignacio; Alavi, Ali; Aleotti, Flavia et al.

Ingår i Journal of Chemical Theory and Computation, s. 6933-6991, 2023

• DOI för The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
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Sensitivity of K beta mainline X-ray emission to structural dynamics in iron photosensitizer

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

Ingår i Physical Chemistry, Chemical Physics - PCCP, s. 10447-10459, 2023

• DOI för Sensitivity of K beta mainline X-ray emission to structural dynamics in iron photosensitizer
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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.

Ingår i Applied Sciences, 2022

• DOI för Approaching the Attosecond Frontier of Dynamics in Matter with the Concept of X-ray Chronoscopy
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Water Oxidation by Pentapyridyl Base Metal Complexes?: A Case Study

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

Ingår i Inorganic Chemistry, s. 9104-9118, 2022

• DOI för Water Oxidation by Pentapyridyl Base Metal Complexes?: A Case Study
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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.

Ingår i Physical Chemistry, Chemical Physics - PCCP, s. 3598-3610, 2022

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

Ingår i Electronic Structure, 2022

• DOI för Two routes to hydrogen evolution for a Co-polypyridyl complex with two open sites
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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.

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

• DOI för Electronic and geometric structure effects on one-electron oxidation of first-row transition metals in the same ligand framework
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2p x-ray absorption spectroscopy of 3d transition metal systems

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

Ingår i Journal of Electron Spectroscopy and Related Phenomena, 2021

• DOI för 2p x-ray absorption spectroscopy of 3d transition metal systems
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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.

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

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

Modern quantum chemistry with [Open]Molcas

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

Ingår i Journal of Chemical Physics, 2020

• DOI för Modern quantum chemistry with [Open]Molcas
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Spin transition in a ferrous chloride complex supported by a pentapyridine ligand

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

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

• DOI för Spin transition in a ferrous chloride complex supported by a pentapyridine ligand
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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.

Ingår i Journal of Chemical Physics, 2020

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

Ingår i Journal of Chemical Physics, 2020

• DOI för 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.

Ingår i Nature Communications, 2020

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

Ingår i Chemical Physics, 2020

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

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

• DOI för Simulations of valence excited states in coordination complexes reached through hard X-ray scattering
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X-Ray Absorption Spectrum of the N-2(+) Molecular Ion

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

Ingår i Physical Review Letters, 2020

• DOI för X-Ray Absorption Spectrum of the N-2(+) Molecular Ion
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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.

Ingår i Structural Dynamics, 2020

• DOI för Origin of core-to-core x-ray emission spectroscopy sensitivity to structural dynamics
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Inception of electronic damage of matter by photon-driven post-ionization mechanisms

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

Ingår i Structural Dynamics, 2019

• DOI för Inception of electronic damage of matter by photon-driven post-ionization mechanisms
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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.

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

• DOI för Efficient calculations of a large number of highly excited states for multiconfigurational wavefunctions
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Synthesis of a miniaturized [FeFe] hydrogenase model system

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

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

• DOI för Synthesis of a miniaturized [FeFe] hydrogenase model system
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OpenMolcas: From Source Code to Insight

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

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

• DOI för OpenMolcas: From Source Code to Insight

Molecular Basis of the Chemiluminescence Mechanism of Luminol

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

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

• DOI för Molecular Basis of the Chemiluminescence Mechanism of Luminol
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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.

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

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

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

• DOI för Hydrolysis of Chemically Distinct Sites of Human Serum Albumin by Polyoxometalate: A Hybrid QM/MM (ONIOM) Study
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Core-level nonlinear spectroscopy triggered by stochastic X-ray pulses

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

Ingår i Nature Communications, 2019

• DOI för Core-level nonlinear spectroscopy triggered by stochastic X-ray pulses
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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.

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

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

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.

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

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

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

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

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

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

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

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

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

• DOI för 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
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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.

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

• DOI för X-ray-induced sample damage at the Mn L-edge: a case study for soft X-ray spectroscopy of transition metal complexes in solution
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Accelerating proton-coupled electron transfer of metal hydrides in catalyst model reactions

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

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

• DOI för Accelerating proton-coupled electron transfer of metal hydrides in catalyst model reactions
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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.

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

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

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

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

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

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

• DOI för Working as Partners: Course Development by a Student–Teacher Team
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Gauge origin independence in finite basis sets and perturbation theory

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

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

• DOI för Gauge origin independence in finite basis sets and perturbation theory
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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

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

• DOI för Applications to metal K pre-edges of transitionmetal dimers illustrate the approximate origin independence for the intensities in the length representation
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Molecular orbital simulations of metal 1s2p resonant inelastic X-ray scattering

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

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

• DOI för Molecular orbital simulations of metal 1s2p resonant inelastic X-ray scattering
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Simulations of iron K pre-edge X-ray absorption spectra using the restricted active space method

Guo, Meiyuan; Sörensen, Lasse Kragh; Delcey, Mickaël G.; Pinjari, Rahul V. et al.

Ingår i Physical Chemistry, Chemical Physics - PCCP, s. 3250-3259, 2016

• DOI för Simulations of iron K pre-edge X-ray absorption spectra using the restricted active space method
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Viewing the Valence Electronic Structure of Ferric and Ferrous Hexacyanide in Solution from the Fe and Cyanide Perspectives

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

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

• DOI för Viewing the Valence Electronic Structure of Ferric and Ferrous Hexacyanide in Solution from the Fe and Cyanide Perspectives
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Cost and sensitivity of restricted active-space calculations of metal L-edge X-ray absorption spectra

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

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

• DOI för Cost and sensitivity of restricted active-space calculations of metal L-edge X-ray absorption spectra
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Protein effects in non-heme iron enzyme catalysis: insights from multiscale models

Vedin, Nathalie Proos; Lundberg, Marcus

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

• DOI för Protein effects in non-heme iron enzyme catalysis: insights from multiscale models
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Theoretical study of the dark photochemistry of 1,3-butadiene via the chemiexcitation of Dewar dioxetane

Farahani, Pooria; Lundberg, Marcus; Lindh, Roland; Roca-Sanjuan, Daniel

Ingår i Physical Chemistry, Chemical Physics - PCCP, s. 18653-18664, 2015

• DOI för Theoretical study of the dark photochemistry of 1,3-butadiene via the chemiexcitation of Dewar dioxetane
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Mechanisms for the Breakdown of Halomethanes through Reactions with Ground-State Cyano Radicals

Farahani, Pooria; Maeda, Satoshi; Fancisco, Joseph S.; Lundberg, Marcus

Ingår i ChemPhysChem, s. 181-190, 2015

• DOI för Mechanisms for the Breakdown of Halomethanes through Reactions with Ground-State Cyano Radicals
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Resonant Inelastic X-ray Scattering on Ferrous and Ferric bis-imidazole Porphyrin and Cytochrome c: Nature and Role of the Axial Methionine-Fe Bond

Kroll, Thomas; Hadt, Ryan G; Wilson, Samuel A; Lundberg, Marcus et al.

Ingår i Journal of the American Chemical Society, s. 18087-18099, 2014

• DOI för Resonant Inelastic X-ray Scattering on Ferrous and Ferric bis-imidazole Porphyrin and Cytochrome c: Nature and Role of the Axial Methionine-Fe Bond
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Theoretical investigation of molecular and electronic structure changes of the molecular magnet Mn-12 cluster upon super-reduction

Nishimoto, Yoshio; Yoshikawa, Hirofumi; Awaga, Kunio; Lundberg, Marcus et al.

Ingår i Physica Status Solidi. Rapid Research Letters, s. 517-521, 2014

• DOI för Theoretical investigation of molecular and electronic structure changes of the molecular magnet Mn-12 cluster upon super-reduction
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Restricted active space calculations of L-edge X-ray absorption spectra: From molecular orbitals to multiplet states

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

Ingår i Journal of Chemical Physics, 2014

• DOI för Restricted active space calculations of L-edge X-ray absorption spectra: From molecular orbitals to multiplet states
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