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.

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

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, Springer, 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

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, Springer, 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

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

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

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

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

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.

Part of International Journal for Students as Partners, p. 144-161, 2024

• DOI for Culture of engagement: Students as change agents before, during and after an examination-focused partnership
• Download full text (pdf) of Culture of engagement: Students as change agents before, during and after an examination-focused partnership

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

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

Part of Innovations in Education & Teaching International, p. 1-16, 2024

• DOI for Effect of a short compulsory course on teachers’ active learning practices
• Download full text (pdf) of Effect of a short compulsory course on teachers’ active learning practices

The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

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

Part of Journal of Chemical Theory and Computation, p. 6933-6991, 2023

• DOI for The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
• Download full text (pdf) of The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

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.

Part of Journal of Physical Chemistry A, p. 7121-7131, 2023

• DOI for Electronic Structure of the Complete Series of Gas-Phase Manganese Acetylacetonates by X-ray Absorption Spectroscopy
• Download full text (pdf) of Electronic Structure of the Complete Series of Gas-Phase Manganese Acetylacetonates by X-ray Absorption Spectroscopy

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

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.

Part of International Journal for Students as Partners, p. 144-161, 2024

• DOI for Culture of engagement: Students as change agents before, during and after an examination-focused partnership
• Download full text (pdf) of Culture of engagement: Students as change agents before, during and after an examination-focused partnership

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

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

Part of Innovations in Education & Teaching International, p. 1-16, 2024

• DOI for Effect of a short compulsory course on teachers’ active learning practices
• Download full text (pdf) of Effect of a short compulsory course on teachers’ active learning practices

The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

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

Part of Journal of Chemical Theory and Computation, p. 6933-6991, 2023

• DOI for The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
• Download full text (pdf) of The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

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.

Part of Journal of Physical Chemistry A, p. 7121-7131, 2023

• DOI for Electronic Structure of the Complete Series of Gas-Phase Manganese Acetylacetonates by X-ray Absorption Spectroscopy
• Download full text (pdf) of Electronic Structure of the Complete Series of Gas-Phase Manganese Acetylacetonates by X-ray Absorption Spectroscopy

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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 The 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

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

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

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

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

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

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

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

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

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.

Part of Journal of Computational Chemistry, p. 477-486, 2016

• DOI for Cost and sensitivity of restricted active-space calculations of metal L-edge X-ray absorption spectra
• Download full text (pdf) of Cost and sensitivity of restricted active-space calculations of metal L-edge X-ray absorption spectra

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.

Part of Journal of Physical Chemistry B, p. 7182-7194, 2016

• DOI for Viewing the Valence Electronic Structure of Ferric and Ferrous Hexacyanide in Solution from the Fe and Cyanide Perspectives
• Download full text (pdf) of Viewing the Valence Electronic Structure of Ferric and Ferrous Hexacyanide in Solution from the Fe and Cyanide Perspectives

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

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

Part of Journal of Physical Chemistry A, p. 5848-5855, 2016

• DOI for Molecular orbital simulations of metal 1s2p resonant inelastic X-ray scattering
• Download full text (pdf) of Molecular orbital simulations of metal 1s2p resonant inelastic X-ray scattering

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.

Part of Physical Chemistry, Chemical Physics - PCCP, p. 3250-3259, 2016

• DOI for Simulations of iron K pre-edge X-ray absorption spectra using the restricted active space method
• Download full text (pdf) of Simulations of iron K pre-edge X-ray absorption spectra using the restricted active space method

Mechanisms for the Breakdown of Halomethanes through Reactions with Ground-State Cyano Radicals

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

Part of ChemPhysChem, p. 181-190, 2015

• DOI for Mechanisms for the Breakdown of Halomethanes through Reactions with Ground-State Cyano Radicals
• Download full text (pdf) of Mechanisms for the Breakdown of Halomethanes through Reactions with Ground-State Cyano Radicals

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

Part of Physical Chemistry, Chemical Physics - PCCP, p. 18653-18664, 2015

• DOI for Theoretical study of the dark photochemistry of 1,3-butadiene via the chemiexcitation of Dewar dioxetane
• Download full text (pdf) of Theoretical study of the dark photochemistry of 1,3-butadiene via the chemiexcitation of Dewar dioxetane

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.

Part of Journal of the American Chemical Society, p. 18087-18099, 2014

• DOI for Resonant Inelastic X-ray Scattering on Ferrous and Ferric bis-imidazole Porphyrin and Cytochrome c: Nature and Role of the Axial Methionine-Fe Bond
• Download full text (pdf) of Resonant Inelastic X-ray Scattering on Ferrous and Ferric bis-imidazole Porphyrin and Cytochrome c: Nature and Role of the Axial Methionine-Fe Bond

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.

Part of Journal of the American Chemical Society, p. 14472-14485, 2014

• DOI for Role of Substrate Positioning in the Catalytic Reaction of 4-Hydroxyphenylpyruvate Dioxygenase-A QM/MM Study
• Download full text (pdf) of 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.

Part of Journal of Chemical Physics, 2014

• DOI for Restricted active space calculations of L-edge X-ray absorption spectra: From molecular orbitals to multiplet states
• Download full text 1 (pdf) of Restricted active space calculations of L-edge X-ray absorption spectra: From molecular orbitals to multiplet states
• Download full text 2 (pdf) of Restricted active space calculations of L-edge X-ray absorption spectra: From molecular orbitals to multiplet states

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.

Part of Physica Status Solidi. Rapid Research Letters, p. 517-521, 2014

• DOI for Theoretical investigation of molecular and electronic structure changes of the molecular magnet Mn-12 cluster upon super-reduction
• Download full text (pdf) of Theoretical investigation of molecular and electronic structure changes of the molecular magnet Mn-12 cluster upon super-reduction

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

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

Part of Journal of the American Chemical Society, p. 17121-17134, 2013

• DOI for Metal-ligand Covalency of Iron Complexes from High-Resolution Resonant Inelastic X-ray Scattering
• Download full text (pdf) of Metal-ligand Covalency of Iron Complexes from High-Resolution Resonant Inelastic X-ray Scattering

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.

Part of Journal of Chemical Theory and Computation, p. 481-496, 2013

• DOI for Proton/Hydrogen Transfer Mechanisms in the Guanine-€“Cytosine Base Pair: Photostability and Tautomerism
• Download full text (pdf) of Proton/Hydrogen Transfer Mechanisms in the Guanine-€“Cytosine Base Pair: Photostability and Tautomerism

Ab initio quantum mechanical calculation of the reaction probability for the Cl- + PH2Cl -> ClPH2 + Cl- reaction

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

Part of Chemical Physics, p. 134-140, 2013

• DOI for Ab initio quantum mechanical calculation of the reaction probability for the Cl- + PH2Cl -> ClPH2 + Cl- reaction
• Download full text (pdf) of Ab initio quantum mechanical calculation of the reaction probability for the Cl- + PH2Cl -> ClPH2 + Cl- reaction

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.

Part of Journal of the American Chemical Society, p. 1124-1136, 2013

• DOI for Iron L-edge X-ray Absorption Spectroscopy of Oxy-Picket Fence Porphyrin: Electronic Structure of the Fe-O₂ Bond
• Download full text (pdf) of Iron L-edge X-ray Absorption Spectroscopy of Oxy-Picket Fence Porphyrin: Electronic Structure of the Fe-O₂ Bond

Comment on "€œDensity functional theory study of 1,2-€dioxetanone decomposition in condensed phase€"

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

Part of Journal of Computational Chemistry, p. 2124-2126, 2012

• DOI for Comment on "€œDensity functional theory study of 1,2-€dioxetanone decomposition in condensed phase€"
• Download full text (pdf) of Comment on "€œDensity functional theory study of 1,2-€dioxetanone decomposition in condensed phase€"

Understanding Cross-Boundary Events in ONIOM QM:QM' Calculations

Lundberg, Marcus

Part of Journal of Computational Chemistry, p. 406-415, 2012

• DOI for Understanding Cross-Boundary Events in ONIOM QM:QM' Calculations
• Download full text (pdf) of Understanding Cross-Boundary Events in ONIOM QM:QM' Calculations

Delocalization errors in a hubbard-€like model: Consequences for density-€functional tight-€binding calculations of molecular systems

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

Part of International Journal of Quantum Chemistry, p. 1701-1711, 2012

• DOI for Delocalization errors in a hubbard-€like model: Consequences for density-€functional tight-€binding calculations of molecular systems
• Download full text (pdf) of Delocalization errors in a hubbard-€like model: Consequences for density-€functional tight-€binding calculations of molecular systems

Protein Free Energy Corrections in ONIOM QM:MM Modeling: A Case Study for Isopenicillin N Synthase (IPNS)

Kawatsu, Tsutomu; Lundberg, Marcus; Morokuma, Keiji

Part of Journal of Chemical Theory and Computation, p. 390-401, 2011

• DOI for Protein Free Energy Corrections in ONIOM QM:MM Modeling: A Case Study for Isopenicillin N Synthase (IPNS)
• Download full text (pdf) of Protein Free Energy Corrections in ONIOM QM:MM Modeling: A Case Study for Isopenicillin N Synthase (IPNS)

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.

Part of Journal of Chemical Theory and Computation, p. 1413-1427, 2010

• DOI for Case Studies of ONIOM(DFT:DFTB) and ONIOM(DFT:DFTB:MM) for Enzymes and Enzyme Mimics
• Download full text (pdf) of Case Studies of ONIOM(DFT:DFTB) and ONIOM(DFT:DFTB:MM) for Enzymes and Enzyme Mimics

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.

Part of International Journal of Quantum Chemistry, p. 1841-1854, 2009

• DOI for Implementation and Benchmark Tests of the DFTB Method and Its Application in the ONIOM Method
• Download full text (pdf) of Implementation and Benchmark Tests of the DFTB Method and Its Application in the ONIOM Method

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.

Part of Journal of Chemical Theory and Computation, p. 222-234, 2009

• DOI for Transition States in a Protein Environment: ONIOM QM:MM Modeling of Isopenicillin N Synthesis
• Download full text (pdf) of Transition States in a Protein Environment: ONIOM QM:MM Modeling of Isopenicillin N Synthesis

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

Part of Biochemistry, p. 1031-1042, 2008

• DOI for The mechanism for isopenicillin N synthase from density-functional modeling highlights the similarities with other enzymes in the 2-his-1-carboxylate family
• Download full text (pdf) of The mechanism for isopenicillin N synthase from density-functional modeling highlights the similarities with other enzymes in the 2-his-1-carboxylate family

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.

Part of Journal of the American Chemical Society, p. 12880-12881, 2008

• DOI for 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

Part of Journal of Physical Chemistry B, p. 9380-9389, 2007

• DOI for Protein environment facilitates O-2 binding in non-heme iron enzyme: An insight from ONIOM calculations on isopenicillin N synthase (IPNS)
• Download full text (pdf) of Protein environment facilitates O-2 binding in non-heme iron enzyme: An insight from ONIOM calculations on isopenicillin N synthase (IPNS)

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.

Part of Journal of Chemical Theory and Computation, p. 1349-1367, 2007

• DOI for 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
• Download full text (pdf) of 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

Hydroxide instead of bicarbonate in the structure of the oxygen evolving complex

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

Part of Journal of Inorganic Biochemistry, p. 1035-1040, 2006

• DOI for 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.

Part of Journal of Chemical Physics, 2005

• DOI for 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

Part of Photochemical and Photobiological Sciences, p. 1035-1043, 2005

• DOI for 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.

Part of Journal of Computational Chemistry, p. 661-667, 2005

• DOI for 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.

Part of Chemical Physics Letters, p. 347-351, 2005

• DOI for 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.

Part of Journal of Physical Chemistry B, p. 10513-10520, 2005

• DOI for 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.

Part of Physical Chemistry, Chemical Physics - PCCP, p. 4772-4780, 2004

• DOI for 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.

Part of Topics in current chemistry, p. 79-112, 2004

• DOI for 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.

Part of Inorganic Chemistry, p. 264-274, 2004

• DOI for 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.

Part of Theoretical Chemistry accounts, p. 130-143, 2003

• DOI for 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.

Part of Journal of Molecular Modeling, p. 119-130, 2002

• DOI for 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.

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

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

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

Lundberg, Marcus; Borowski, Tomasz

Part of Coordination chemistry reviews, p. 277-289, 2013

• DOI for Oxoferryl species in mononuclear non-heme iron enzymes: biosynthesis, properties and reactivity from a theoretical perspective
• Download full text (pdf) of Oxoferryl species in mononuclear non-heme iron enzymes: biosynthesis, properties and reactivity from a theoretical perspective

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, Springer, 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

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, Springer, 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

X-Ray Absorption and RIXS on Coordination Complexes

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

Part of X-Ray Absorption and X-Ray Emission Spectroscopy: Theory and Applications, p. 407-435, John Wiley & Sons, Ltd, 2016

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

The ONIOM Method and its Applications to Enzymatic Reactions

Lundberg, Marcus; Morokuma, Keiji

Part of Multi-scale Quantum Models for Biocatalysis, Springer Verlag, 2009

Determining Transition States in Bioinorganic Reactions

Lundberg, Marcus; Morokuma, Keiji

Part of Computational Inorganic and Bioinorganic Chemistry, p. 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.

Part of Concepts and Models in Bioinorganic Chemistry, p. 63-88, Wiley-VCH, 2006

Challenges in Enzyme Catalysis - Photosystem II and Orotidine Decarboxylase: A Density Functional Theory Treatment

Lundberg, Marcus

2005

• Download full text (pdf) of Challenges in Enzyme Catalysis - Photosystem II and Orotidine Decarboxylase: A Density Functional Theory Treatment

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

• Download full text (pdf) of Kursutveckling i partnerskap mellan lärare och studenter

Studentmedverkan i utvecklingen av kursen ”Fysik för kemister”

Bengtson, Charlotta; Lundberg, Marcus

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

• Download full text (pdf) of Studentmedverkan i utvecklingen av kursen ”Fysik för kemister”

Studenter som undervisar lär sig på djupet

Lundberg, Marcus

Part of I stort och smått– med studenten i fokus, p. 231-239, 2014

• Download full text (pdf) of Studenter som undervisar lär sig på djupet

Battery operable device with battery state-of-charge indicator

Lundberg, Marcus

2002