Marcus Lundberg

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

Lundberg, Marcus; Wernet, Philippe

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

• DOI för Resonant Inelastic X-ray Scattering (RIXS) Studies in Chemistry: Present and Future
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Multiconfigurational Approach to X-ray Spectroscopy of Transition Metal Complexes

Lundberg, Marcus; Delcey, Mickaël G.

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

• DOI för Multiconfigurational Approach to X-ray Spectroscopy of Transition Metal Complexes
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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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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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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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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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Culture of engagement: Students as change agents before, during and after an examination-focused partnership

Fransén, Lina; Hellgren, Victor; Mortensen, Magnus; Olsson, Susanna et al.

Ingår i International Journal for Students as Partners, s. 144-161, 2024

• DOI för Culture of engagement: Students as change agents before, during and after an examination-focused partnership
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Effect of a short compulsory course on teachers’ active learning practices

Andreasen, Katarina; Lundberg, Marcus; Pålsson, Stefan; Timneanu, Nicusor

Ingår i Innovations in Education & Teaching International, s. 1-16, 2024

• DOI för Effect of a short compulsory course on teachers’ active learning practices
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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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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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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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Culture of engagement: Students as change agents before, during and after an examination-focused partnership

Fransén, Lina; Hellgren, Victor; Mortensen, Magnus; Olsson, Susanna et al.

Ingår i International Journal for Students as Partners, s. 144-161, 2024

• DOI för Culture of engagement: Students as change agents before, during and after an examination-focused partnership
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Effect of a short compulsory course on teachers’ active learning practices

Andreasen, Katarina; Lundberg, Marcus; Pålsson, Stefan; Timneanu, Nicusor

Ingår i Innovations in Education & Teaching International, s. 1-16, 2024

• DOI för Effect of a short compulsory course on teachers’ active learning practices
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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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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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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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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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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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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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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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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

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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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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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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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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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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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

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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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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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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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

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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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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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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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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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
• Ladda ner fulltext (pdf) av Efficient calculations of a large number of highly excited states for multiconfigurational wavefunctions

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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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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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 The 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
• Ladda ner fulltext (pdf) av Disentangling Transient Charge Density and Metal-Ligand Covalency in Photoexcited Ferricyanide with Femtosecond Resonant Inelastic Soft X-ray Scattering

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
• Ladda ner fulltext (pdf) av Cr L-Edge X-ray Absorption Spectroscopy of CrIII(acac)3 in Solution with Measured and Calculated Absolute Absorption Cross Sections

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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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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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
• Ladda ner fulltext (pdf) av 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

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
• Ladda ner fulltext (pdf) av Accelerating proton-coupled electron transfer of metal hydrides in catalyst model reactions

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
• Ladda ner fulltext (pdf) av 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

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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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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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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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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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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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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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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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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Role of Substrate Positioning in the Catalytic Reaction of 4-Hydroxyphenylpyruvate Dioxygenase-A QM/MM Study

Wojcik, Anna; Broclawik, Ewa; Siegbahn, Per E. M.; Lundberg, Marcus et al.

Ingår i Journal of the American Chemical Society, s. 14472-14485, 2014

• DOI för Role of Substrate Positioning in the Catalytic Reaction of 4-Hydroxyphenylpyruvate Dioxygenase-A QM/MM Study
• Ladda ner fulltext (pdf) av Role of Substrate Positioning in the Catalytic Reaction of 4-Hydroxyphenylpyruvate Dioxygenase-A QM/MM Study

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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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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Metal-ligand Covalency of Iron Complexes from High-Resolution Resonant Inelastic X-ray Scattering

Lundberg, Marcus; Kroll, Thomas; DeBeer, Serena; Bergmann, Uwe et al.

Ingår i Journal of the American Chemical Society, s. 17121-17134, 2013

• DOI för Metal-ligand Covalency of Iron Complexes from High-Resolution Resonant Inelastic X-ray Scattering
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Proton/Hydrogen Transfer Mechanisms in the Guanine-€“Cytosine Base Pair: Photostability and Tautomerism

Sauri, Vicenta; Gobbo, João P.; Serrano-Pérez, Juan J.; Lundberg, Marcus et al.

Ingår i Journal of Chemical Theory and Computation, s. 481-496, 2013

• DOI för Proton/Hydrogen Transfer Mechanisms in the Guanine-€“Cytosine Base Pair: Photostability and Tautomerism
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Ab initio quantum mechanical calculation of the reaction probability for the Cl- + PH2Cl -> ClPH2 + Cl- reaction

Farahani, Pooria; Lundberg, Marcus; Karlsson, Hans O.

Ingår i Chemical Physics, s. 134-140, 2013

• DOI för Ab initio quantum mechanical calculation of the reaction probability for the Cl- + PH2Cl -> ClPH2 + Cl- reaction
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Iron L-edge X-ray Absorption Spectroscopy of Oxy-Picket Fence Porphyrin: Electronic Structure of the Fe-O₂ Bond

Wilson, Samuel; Kroll, Thomas; Decreau, Richard; Hocking, Rosalie et al.

Ingår i Journal of the American Chemical Society, s. 1124-1136, 2013

• DOI för Iron L-edge X-ray Absorption Spectroscopy of Oxy-Picket Fence Porphyrin: Electronic Structure of the Fe-O₂ Bond
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Comment on "€œDensity functional theory study of 1,2-€dioxetanone decomposition in condensed phase€"

Roca-Sanjuan, Daniel; Lundberg, Marcus; Mazziotti, D. A.; Lindh, Roland

Ingår i Journal of Computational Chemistry, s. 2124-2126, 2012

• DOI för Comment on "€œDensity functional theory study of 1,2-€dioxetanone decomposition in condensed phase€"
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Understanding Cross-Boundary Events in ONIOM QM:QM' Calculations

Lundberg, Marcus

Ingår i Journal of Computational Chemistry, s. 406-415, 2012

• DOI för Understanding Cross-Boundary Events in ONIOM QM:QM' Calculations
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Delocalization errors in a hubbard-€like model: Consequences for density-€functional tight-€binding calculations of molecular systems

Lundberg, Marcus; Nishimoto, Y.; Irle, S.

Ingår i International Journal of Quantum Chemistry, s. 1701-1711, 2012

• DOI för Delocalization errors in a hubbard-€like model: Consequences for density-€functional tight-€binding calculations of molecular systems
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Protein Free Energy Corrections in ONIOM QM:MM Modeling: A Case Study for Isopenicillin N Synthase (IPNS)

Kawatsu, Tsutomu; Lundberg, Marcus; Morokuma, Keiji

Ingår i Journal of Chemical Theory and Computation, s. 390-401, 2011

• DOI för Protein Free Energy Corrections in ONIOM QM:MM Modeling: A Case Study for Isopenicillin N Synthase (IPNS)
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Case Studies of ONIOM(DFT:DFTB) and ONIOM(DFT:DFTB:MM) for Enzymes and Enzyme Mimics

Lundberg, Marcus; Sasakura, Y.; Zheng, G. S.; Morokuma, K.

Ingår i Journal of Chemical Theory and Computation, s. 1413-1427, 2010

• DOI för Case Studies of ONIOM(DFT:DFTB) and ONIOM(DFT:DFTB:MM) for Enzymes and Enzyme Mimics
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Implementation and Benchmark Tests of the DFTB Method and Its Application in the ONIOM Method

Zheng, Guishan; Lundberg, Marcus; Jakowski, Jacek; Vreven, Thom et al.

Ingår i International Journal of Quantum Chemistry, s. 1841-1854, 2009

• DOI för Implementation and Benchmark Tests of the DFTB Method and Its Application in the ONIOM Method
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Transition States in a Protein Environment: ONIOM QM:MM Modeling of Isopenicillin N Synthesis

Lundberg, Marcus; Kawatsu, T.; Vreven, T.; Frisch, M. J. et al.

Ingår i Journal of Chemical Theory and Computation, s. 222-234, 2009

• DOI för Transition States in a Protein Environment: ONIOM QM:MM Modeling of Isopenicillin N Synthesis
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The mechanism for isopenicillin N synthase from density-functional modeling highlights the similarities with other enzymes in the 2-his-1-carboxylate family

Lundberg, Marcus; Siegbahn, Per E. M.; Morokuma, Keiji

Ingår i Biochemistry, s. 1031-1042, 2008

• DOI för The mechanism for isopenicillin N synthase from density-functional modeling highlights the similarities with other enzymes in the 2-his-1-carboxylate family
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Mechanism of efficient firefly bioluminescence via adiabatic transition state and seam of sloped conical intersection.

Chung, L. W.; Hayashi, S.; Lundberg, Marcus; Nakatsu, T. et al.

Ingår i Journal of the American Chemical Society, s. 12880-12881, 2008

• DOI för Mechanism of efficient firefly bioluminescence via adiabatic transition state and seam of sloped conical intersection.

Protein environment facilitates O-2 binding in non-heme iron enzyme: An insight from ONIOM calculations on isopenicillin N synthase (IPNS)

Lundberg, Marcus; Morokuma, Keiji

Ingår i Journal of Physical Chemistry B, s. 9380-9389, 2007

• DOI för Protein environment facilitates O-2 binding in non-heme iron enzyme: An insight from ONIOM calculations on isopenicillin N synthase (IPNS)
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Parameter calibration of transition-metal elements for the spin-polarized self-consistent-charge density-functional tight-binding (DFTB) method: Sc, Ti, Fe, Co, and Ni

Zheng, Guishan; Witek, Henryk A.; Bobadova-Parvanova, Petia; Irle, Stephan et al.

Ingår i Journal of Chemical Theory and Computation, s. 1349-1367, 2007

• DOI för Parameter calibration of transition-metal elements for the spin-polarized self-consistent-charge density-functional tight-binding (DFTB) method: Sc, Ti, Fe, Co, and Ni
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Hydroxide instead of bicarbonate in the structure of the oxygen evolving complex

Siegbahn, P. E. M.; Lundberg, Marcus

Ingår i Journal of Inorganic Biochemistry, s. 1035-1040, 2006

• DOI för Hydroxide instead of bicarbonate in the structure of the oxygen evolving complex

Quantifying the effects of the self-interaction error in DFT: When do the delocalized states appear?

Lundberg, Marcus; Siegbahn, Per E. M.

Ingår i Journal of Chemical Physics, 2005

• DOI för Quantifying the effects of the self-interaction error in DFT: When do the delocalized states appear?

The mechanism for dioxygen formation in PSII studied by quantum chemical methods

Siegbahn, Per E. M.; Lundberg, Marcus

Ingår i Photochemical and Photobiological Sciences, s. 1035-1043, 2005

• DOI för The mechanism for dioxygen formation in PSII studied by quantum chemical methods

Agreement between experiment and hybrid DFT calculations for O-H bond dissociation enthalpies in manganese complexes

Lundberg, Marcus; Siegbahn, Per E. M.

Ingår i Journal of Computational Chemistry, s. 661-667, 2005

• DOI för Agreement between experiment and hybrid DFT calculations for O-H bond dissociation enthalpies in manganese complexes

Minimum energy spin crossings for an O–O bond formation reaction

Lundberg, Marcus; Siegbahn, Per E. M.

Ingår i Chemical Physics Letters, s. 347-351, 2005

• DOI för Minimum energy spin crossings for an O–O bond formation reaction

Optimized spin crossings and transition states for short-range electron transfer in transition metal dimers

Lundberg, Marcus; Siegbahn, Per E. M.

Ingår i Journal of Physical Chemistry B, s. 10513-10520, 2005

• DOI för Optimized spin crossings and transition states for short-range electron transfer in transition metal dimers

Theoretical investigations of structure and mechanism of the oxygen-evolving complex in PSII

Lundberg, Marcus; Siegbahn, P. E. M.

Ingår i Physical Chemistry, Chemical Physics - PCCP, s. 4772-4780, 2004

• DOI för Theoretical investigations of structure and mechanism of the oxygen-evolving complex in PSII

Developing active site models of ODCase: from large quantum models to a QM/MM approach

Lundberg, Marcus; Blomberg, Margareta R. A.; Siegbahn, Per E. M.

Ingår i Topics in current chemistry, s. 79-112, 2004

• DOI för Developing active site models of ODCase: from large quantum models to a QM/MM approach

Oxyl radical required for O-O bond formation in synthetic Mn-catalyst

Lundberg, Marcus; Blomberg, Margareta R. A.; Siegbahn, Per E. M.

Ingår i Inorganic Chemistry, s. 264-274, 2004

• DOI för Oxyl radical required for O-O bond formation in synthetic Mn-catalyst

Modeling water exchange on monomeric and dimeric Mn centers

Lundberg, Marcus; Blomberg, M. R. A.; Siegbahn, P. E. M.

Ingår i Theoretical Chemistry accounts, s. 130-143, 2003

• DOI för Modeling water exchange on monomeric and dimeric Mn centers

Density functional models of the mechanism for decarboxylation in orotidine decarboxylase

Lundberg, Marcus; Blomberg, Margareta R. A.; Siegbahn, Per E. M.

Ingår i Journal of Molecular Modeling, s. 119-130, 2002

• DOI för Density functional models of the mechanism for decarboxylation in orotidine decarboxylase

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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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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Oxoferryl species in mononuclear non-heme iron enzymes: biosynthesis, properties and reactivity from a theoretical perspective

Lundberg, Marcus; Borowski, Tomasz

Ingår i Coordination chemistry reviews, s. 277-289, 2013

• DOI för Oxoferryl species in mononuclear non-heme iron enzymes: biosynthesis, properties and reactivity from a theoretical perspective
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Challenges in Enzyme Catalysis - Photosystem II and Orotidine Decarboxylase: A Density Functional Theory Treatment

Lundberg, Marcus

2005

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

Lundberg, Marcus; Wernet, Philippe

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

• DOI för Resonant Inelastic X-ray Scattering (RIXS) Studies in Chemistry: Present and Future
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Multiconfigurational Approach to X-ray Spectroscopy of Transition Metal Complexes

Lundberg, Marcus; Delcey, Mickaël G.

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

• DOI för Multiconfigurational Approach to X-ray Spectroscopy of Transition Metal Complexes
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X-Ray Absorption and RIXS on Coordination Complexes

Kroll, Thomas; Lundberg, Marcus; Solomon, Edward I.

Ingår i X-Ray Absorption and X-Ray Emission Spectroscopy: Theory and Applications, s. 407-435, John Wiley & Sons, Ltd, 2016

• DOI för X-Ray Absorption and RIXS on Coordination Complexes

The ONIOM Method and its Applications to Enzymatic Reactions

Lundberg, Marcus; Morokuma, Keiji

Ingår i Multi-scale Quantum Models for Biocatalysis, Springer Verlag, 2009

Determining Transition States in Bioinorganic Reactions

Lundberg, Marcus; Morokuma, Keiji

Ingår i Computational Inorganic and Bioinorganic Chemistry, s. 17-31, John Wiley & Sons, Ltd, 2009

Theoretical Modeling of Redox Processes in Enzymes and Biomimetic Systems

Bassan, Arianna; Borowski, Thomasz; Lundberg, Marcus; Siegbahn, Per E.M.

Ingår i Concepts and Models in Bioinorganic Chemistry, s. 63-88, Wiley-VCH, 2006

Kursutveckling i partnerskap mellan lärare och studenter

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

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

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Studentmedverkan i utvecklingen av kursen ”Fysik för kemister”

Bengtson, Charlotta; Lundberg, Marcus

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

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Studenter som undervisar lär sig på djupet

Lundberg, Marcus

Ingår i I stort och smått– med studenten i fokus, s. 231-239, 2014

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Battery operable device with battery state-of-charge indicator

Lundberg, Marcus

2002