Marcus Lundberg
Senior Lecturer/Associate Professor at Department of Chemistry - Ångström Laboratory; Molecular Biomimetics; Biophysical and Bioinorganic Chemistry
- Telephone:
- +46 18 471 37 08
- E-mail:
- marcus.lundberg@kemi.uu.se
- Visiting address:
- Ångströmlaboratoriet, Lägerhyddsvägen 1
75120 Uppsala - Postal address:
- Box 523
75120 Uppsala
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Short presentation
My research group aims at understanding catalysis by enzymes and metal complexes at the quantum level. The research can be divided into three areas:
1. Develop approaches to interpret X-ray spectra of transition-metal catalysts
2. Understand oxygen and hydrogen evolution.
3. Model enzymatic and biomimetic reactions.
The long-term target is to develop catalysts that can be used to generate fuels from solar energy in a renewable energy system. See my project page for more information.
Biography
I got my PhD from Stockholm University in 2005 and worked as a post-doc at Kyoto University (Japan) 2006-2008 and Stanford University (USA) 2009-2011. Since 2011 I have been working at the Theoretical Chemistry program at the Department of Chemistry - Ångström Laboratory, Uppsala University.
The current members of my research group are: Erik Källman (graduate student), Mickaël Delcey (researcher) och Rafael Carvalho Couto (researcher).
Publications
Selection of publications
- Vibrational wavepacket dynamics in Fe carbene photosensitizer determined with femtosecond X-ray emission and scattering (2020)
- Efficient calculations of a large number of highly excited states for multiconfigurational wavefunctions (2019)
- Multiconfigurational Approach to X-ray Spectroscopy of Transition Metal Complexes (2019)
- Resonant Inelastic X-ray Scattering (RIXS) Studies in Chemistry (2019)
- Probing the oxidation state of transition metal complexes (2018)
- Accelerating proton-coupled electron transfer of metal hydrides in catalyst model reactions (2018)
- Working as Partners (2017)
Recent publications
- Electronic Structure of the Complete Series of Gas-Phase Manganese Acetylacetonates by X-ray Absorption Spectroscopy (2023)
- The OpenMolcas Web (2023)
- Sensitivity of K beta mainline X-ray emission to structural dynamics in iron photosensitizer (2023)
- Approaching the Attosecond Frontier of Dynamics in Matter with the Concept of X-ray Chronoscopy (2022)
- Water Oxidation by Pentapyridyl Base Metal Complexes? (2022)
All publications
Articles
- Electronic Structure of the Complete Series of Gas-Phase Manganese Acetylacetonates by X-ray Absorption Spectroscopy (2023)
- The OpenMolcas Web (2023)
- Sensitivity of K beta mainline X-ray emission to structural dynamics in iron photosensitizer (2023)
- Approaching the Attosecond Frontier of Dynamics in Matter with the Concept of X-ray Chronoscopy (2022)
- Water Oxidation by Pentapyridyl Base Metal Complexes? (2022)
- Soft X-ray signatures of cationic manganese-oxo systems, including a high-spin manganese(v) complex (2022)
- Two routes to hydrogen evolution for a Co-polypyridyl complex with two open sites (2022)
- Electronic and geometric structure effects on one-electron oxidation of first-row transition metals in the same ligand framework (2021)
- 2p x-ray absorption spectroscopy of 3d transition metal systems (2021)
- Effect of 3d/4p Mixing on 1s2p Resonant Inelastic X-ray Scattering (2021)
- Modern quantum chemistry with [Open]Molcas (2020)
- Spin transition in a ferrous chloride complex supported by a pentapyridine ligand (2020)
- Exact semi-classical light-matter interaction operator applied to two-photon processes with strong relativistic effects (2020)
- Setting the stage for theoretical x-ray spectra of the H2S molecule with multi-configurational quantum chemical calculations of the energy landscape (2020)
- Vibrational wavepacket dynamics in Fe carbene photosensitizer determined with femtosecond X-ray emission and scattering (2020)
- Quantifying similarity for spectra with a large number of overlapping transitions (2020)
- Simulations of valence excited states in coordination complexes reached through hard X-ray scattering (2020)
- X-Ray Absorption Spectrum of the N-2(+) Molecular Ion (2020)
- Origin of core-to-core x-ray emission spectroscopy sensitivity to structural dynamics (2020)
- Inception of electronic damage of matter by photon-driven post-ionization mechanisms (2019)
- Efficient calculations of a large number of highly excited states for multiconfigurational wavefunctions (2019)
- Synthesis of a miniaturized [FeFe] hydrogenase model system (2019)
- OpenMolcas (2019)
- Molecular Basis of the Chemiluminescence Mechanism of Luminol (2019)
- Fingerprinting Electronic Structure of Heme Iron by Ab Initio Modeling of Metal L-Edge X-ray Absorption Spectra (2019)
- Hydrolysis of Chemically Distinct Sites of Human Serum Albumin by Polyoxometalate (2019)
- Core-level nonlinear spectroscopy triggered by stochastic X-ray pulses (2019)
- Implementation of a semiclassical light-matter interaction using the Gauss–Hermite quadrature (2019)
- Resonant inelastic X-ray scattering determination of the electronic structure of oxyhemoglobin and its model complex (2019)
- Disentangling Transient Charge Density and Metal-Ligand Covalency in Photoexcited Ferricyanide with Femtosecond Resonant Inelastic Soft X-ray Scattering (2018)
- Direct Determination of Absolute Absorption Cross Sections at the L-Edge of Dilute Mn Complexes in Solution Using a Transmission Flatjet (2018)
- Cr L-Edge X-ray Absorption Spectroscopy of CrIII(acac)3 in Solution with Measured and Calculated Absolute Absorption Cross Sections (2018)
- Probing the oxidation state of transition metal complexes (2018)
- X-ray-induced sample damage at the Mn L-edge (2018)
- Accelerating proton-coupled electron transfer of metal hydrides in catalyst model reactions (2018)
- Fingerprints of electronic, spin and structural dynamics from resonant inelastic soft X-ray scattering in transient photo-chemical species (2018)
- Ultrafast Interligand Electron Transfer in cis-[Ru(4,4’-dicarboxylate-2,2’-bipyridine)2(NCS)2]4- and Implications for Electron Injection Limitations in Dye Sensitized Solar Cells (2018)
- Working as Partners (2017)
- Gauge origin independence in finite basis sets and perturbation theory (2017)
- Applications to metal K pre-edges of transitionmetal dimers illustrate the approximate origin independence for the intensities in the length representation (2017)
- Molecular orbital simulations of metal 1s2p resonant inelastic X-ray scattering (2016)
- Simulations of iron K pre-edge X-ray absorption spectra using the restricted active space method (2016)
- Viewing the Valence Electronic Structure of Ferric and Ferrous Hexacyanide in Solution from the Fe and Cyanide Perspectives (2016)
- Cost and sensitivity of restricted active-space calculations of metal L-edge X-ray absorption spectra (2016)
- Protein effects in non-heme iron enzyme catalysis (2016)
- Theoretical study of the dark photochemistry of 1,3-butadiene via the chemiexcitation of Dewar dioxetane (2015)
- Mechanisms for the Breakdown of Halomethanes through Reactions with Ground-State Cyano Radicals (2015)
- Resonant Inelastic X-ray Scattering on Ferrous and Ferric bis-imidazole Porphyrin and Cytochrome c (2014)
- Theoretical investigation of molecular and electronic structure changes of the molecular magnet Mn-12 cluster upon super-reduction (2014)
- Restricted active space calculations of L-edge X-ray absorption spectra (2014)
- Role of Substrate Positioning in the Catalytic Reaction of 4-Hydroxyphenylpyruvate Dioxygenase-A QM/MM Study (2014)
- Ab initio quantum mechanical calculation of the reaction probability for the Cl- + PH2Cl -> ClPH2 + Cl- reaction (2013)
- Oxoferryl species in mononuclear non-heme iron enzymes (2013)
- Metal-ligand Covalency of Iron Complexes from High-Resolution Resonant Inelastic X-ray Scattering (2013)
- Proton/Hydrogen Transfer Mechanisms in the Guanine-Cytosine Base Pair (2013)
- Iron L-edge X-ray Absorption Spectroscopy of Oxy-Picket Fence Porphyrin (2013)
- Understanding Cross-Boundary Events in ONIOM QM:QM' Calculations (2012)
- Delocalization errors in a hubbard-like model (2012)
- Comment on "Density functional theory study of 1,2-dioxetanone decomposition in condensed phase" (2012)
- Protein Free Energy Corrections in ONIOM QM:MM Modeling (2011)
- Case Studies of ONIOM(DFT:DFTB) and ONIOM(DFT:DFTB:MM) for Enzymes and Enzyme Mimics (2010)
- Transition States in a Protein Environment (2009)
- Implementation and Benchmark Tests of the DFTB Method and Its Application in the ONIOM Method (2009)
- Mechanism of efficient firefly bioluminescence via adiabatic transition state and seam of sloped conical intersection. (2008)
- The mechanism for isopenicillin N synthase from density-functional modeling highlights the similarities with other enzymes in the 2-his-1-carboxylate family (2008)
- Protein environment facilitates O-2 binding in non-heme iron enzyme (2007)
- Parameter calibration of transition-metal elements for the spin-polarized self-consistent-charge density-functional tight-binding (DFTB) method (2007)
- Hydroxide instead of bicarbonate in the structure of the oxygen evolving complex (2006)
- Quantifying the effects of the self-interaction error in DFT (2005)
- Agreement between experiment and hybrid DFT calculations for O-H bond dissociation enthalpies in manganese complexes (2005)
- Optimized spin crossings and transition states for short-range electron transfer in transition metal dimers (2005)
- Minimum energy spin crossings for an O–O bond formation reaction (2005)
- The mechanism for dioxygen formation in PSII studied by quantum chemical methods (2005)
- Oxyl radical required for O-O bond formation in synthetic Mn-catalyst (2004)
- Developing active site models of ODCase (2004)
- Theoretical investigations of structure and mechanism of the oxygen-evolving complex in PSII (2004)
- Modeling water exchange on monomeric and dimeric Mn centers (2003)
- Density functional models of the mechanism for decarboxylation in orotidine decarboxylase (2002)
- Culture of engagement
Books
Chapters
- Multiconfigurational Approach to X-ray Spectroscopy of Transition Metal Complexes (2019)
- Resonant Inelastic X-ray Scattering (RIXS) Studies in Chemistry (2019)
- X-Ray Absorption and RIXS on Coordination Complexes (2016)
- Determining Transition States in Bioinorganic Reactions (2009)
- The ONIOM Method and its Applications to Enzymatic Reactions (2009)
- Theoretical Modeling of Redox Processes in Enzymes and Biomimetic Systems (2006)
Conferences
- Kursutveckling i partnerskap mellan lärare och studenter (2018)
- Studentmedverkan i utvecklingen av kursen ”Fysik för kemister” (2016)
- Studenter som undervisar lär sig på djupet (2014)
Patents
