M. Lundberg

发表

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

Marcus Lundberg, Per E M Siegbahn, P. Siegbahn, 2005, The Journal of chemical physics.

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

Mickaël G. Delcey, Diling Zhu, L. Sala, 2019, Nature Communications.

Metal-ligand covalency of iron complexes from high-resolution resonant inelastic X-ray scattering.

K. Hodgson, D. Nordlund, T. Kroll, 2013, Journal of the American Chemical Society.

The ONIOM Method and its Applications to Enzymatic Reactions

Marcus Lundberg, M. Lundberg, and Keiji Morokuma, 2009 .

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

P. Wernet, M. Lundberg, 2020, Synchrotron Light Sources and Free-Electron Lasers.

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

P. Wernet, M. Lundberg, 2019, Synchrotron Light Sources and Free-Electron Lasers.

Transition States in a Protein Environment - ONIOM QM:MM Modeling of Isopenicillin N Synthesis.

Thom Vreven, Keiji Morokuma, Michael J Frisch, 2009, Journal of chemical theory and computation.

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

M. Lundberg, Nathalie Proos Vedin, Nathalie Proos Vedin, 2016, JBIC Journal of Biological Inorganic Chemistry.

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

T. Borowski, M. Lundberg, 2013 .

The mechanism for isopenicillin N synthase from density-functional modeling highlights the similarities with other enzymes in the 2-His-1-carboxylate family.

K. Morokuma, P. Siegbahn, M. Lundberg, 2008, Biochemistry.

Modern quantum chemistry with [Open]Molcas.

Mickaël G. Delcey, P. Malmqvist, M. Vacher, 2020, The Journal of chemical physics.

Synthesis of a miniaturized [FeFe] hydrogenase model system† †Electronic supplementary information (ESI) available: Additional details on CO release and H2 production assays and computational and experimental methods. See DOI: 10.1039/c8dt05085f

M. Lundberg, G. Berggren, H. J. Redman, 2019, Dalton transactions.

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

Mickaël G. Delcey, M. Nielsen, D. Sokaras, 2019, Nature Communications.

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

P. Siegbahn, M. Lundberg, 2005, Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology.

Interleukin-35 administration counteracts established murine type 1 diabetes – possible involvement of regulatory T cells

P. Carlsson, D. Espes, M. Lundberg, 2015, Scientific Reports.

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

Ping Huang, S. Shylin, P. Chernev, 2020, Chemical Communications.

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

Mickaël G. Delcey, I. Fdez. Galván, R. Lindh, 2020, The Journal of chemical physics.

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

Mickaël G. Delcey, M. Vacher, K. Gaffney, 2020, Structural dynamics.

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

M. Odelius, M. Lundberg, L. Sørensen, 2020, The Journal of chemical physics.

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

Mickaël G. Delcey, R. Lindh, K. Gaffney, 2020, Physical chemistry chemical physics : PCCP.

X-Ray Absorption and RIXS on Coordination Complexes

T. Kroll, E. Solomon, M. Lundberg, 2016 .

Viewing the Valence Electronic Structure of Ferric and Ferrous Hexacyanide in Solution from the Fe and Cyanide Perspectives.

Mickaël G. Delcey, P. Wernet, M. Odelius, 2016, The journal of physical chemistry. B.

Re-addressing the 2013 consensus guidelines for the diagnosis of insulitis in human type 1 diabetes: is change necessary? Reply to Campbell-Thompson ML, Atkinson MA, Butler AE et al [letter]

O. Korsgren, M. Lundberg, P. Seiron, 2017, Diabetologia.

The density of parasympathetic axons is reduced in the exocrine pancreas of individuals recently diagnosed with type 1 diabetes

N. Wierup, K. Dahl-Jørgensen, M. Lundberg, 2017, PloS one.

Theoretical study of the dark photochemistry of 1,3-butadiene via the chemiexcitation of Dewar dioxetane.

D. Roca‐Sanjuán, R. Lindh, M. Lundberg, 2015, Physical chemistry chemical physics : PCCP.

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

K. Morokuma, T. Nakatsu, H. Kato, 2008, Journal of the American Chemical Society.

Water Oxidation by Pentapyridyl Base Metal Complexes? A Case Study

Md. Kamal Hossain, M. Haumann, S. Shylin, 2022, Inorganic chemistry.

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

P. Siegbahn, M. Lundberg, 2005 .

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

R. Lindh, K. Pierloot, M. Lundberg, 2018, Journal of chemical theory and computation.

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† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c8sc00550h

T. Kroll, P. Wernet, U. Bergmann, 2018, Chemical science.

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

P. Siegbahn, M. Lundberg, 2005, The journal of physical chemistry. B.

Oxyl radical required for o-o bond formation in synthetic Mn-catalyst.

M. Blomberg, P. Siegbahn, M. Lundberg, 2004, Inorganic chemistry.

Activated mast cells promote differentiation of B cells into effector cells

M. Lundberg, Anna-Karin E. Palm, G. Pejler, 2016, Scientific Reports.

Fingerprints of electronic, spin and structural dynamics from resonant inelastic soft X-ray scattering in transient photo-chemical species† †Electronic supplementary information (ESI) available: RASSCF active space, point group denotations, complementary spectrum simulations, and complementary spect

S. Eckert, P. Wernet, M. Odelius, 2018, Physical chemistry chemical physics : PCCP.

Insulitis in human diabetes: a histological evaluation of donor pancreases

O. Korsgren, M. Lundberg, P. Seiron, 2016, Diabetologia.

Imatinib mesylate stimulates low-density lipoprotein receptor-related protein 1-mediated ERK phosphorylation in insulin-producing cells.

N. Welsh, M. Lundberg, R. Fred, 2015, Clinical science.

Altered microvasculature in pancreatic islets from subjects with type 1 diabetes

O. Korsgren, M. Lundberg, O. Skog, 2022, PloS one.

The effect of mast cells and mast cell tryptase on B cells

M. Lundberg, 2013 .

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

K. Morokuma, M. Lundberg, T. Kawatsu, 2011, Journal of chemical theory and computation.

Mickaël G. Delcey, R. Lindh, M. Lundberg, 2020 .

Hydrolysis of chemically distinct sites of human serum albumin by polyoxometalate: A hybrid QM/MM (ONIOM) study

Tatjana N. Parac-Vogt, Qiaoyu Hu, Vindi M. Jayasinghe-Arachchige, 2018, J. Comput. Chem..

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

P. Wernet, J. Kern, J. Yano, 2018, The journal of physical chemistry. B.

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

K. Vittal, P. Wernet, J. Kern, 2018 .

Simulations of iron K pre-edge X-ray absorption spectra using the restricted active space method.

Marcus Lundberg, Meiyuan Guo, Mickaël G Delcey, 2016, Physical chemistry chemical physics : PCCP.

OpenMolcas: From source code to insight.

Sebastian Mai, Philipp Marquetand, Donald G Truhlar, 2019, Journal of chemical theory and computation.

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

Roland Lindh, Marcus Lundberg, Meiyuan Guo, 2017 .

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

T. Kroll, P. Wernet, J. Kern, 2018, Inorganic chemistry.

Iron L-edge X-ray absorption spectroscopy of oxy-picket fence porphyrin: experimental insight into Fe-O2 bonding.

K. Hodgson, T. Kroll, R. Hocking, 2013, Journal of the American Chemical Society.

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

B. Delley, A. Tanaka, C. Draxl, 2021, Journal of Electron Spectroscopy and Related Phenomena.

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

S. Ott, L. Hammarström, M. Lundberg, 2018, Nature Chemistry.

Mechanisms for the breakdown of halomethanes through reactions with ground-state cyano radicals.

J. S. Francisco, S. Maeda, M. Lundberg, 2015, Chemphyschem : a European journal of chemical physics and physical chemistry.

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

S. Eckert, W. Schlotter, S. Moeller, 2018, The journal of physical chemistry letters.

Characterization of the Pancreas in Type 1 and Type 2 Diabetes

M. Lundberg, 2018 .

X-Ray Absorption Spectrum of the N_{2}^{+} Molecular Ion.

H. Ågren, B. von Issendorff, J. Rubensson, 2020, Physical review letters.

Expression profiles of stress-related genes in islets from donors with progressively impaired glucose metabolism

O. Korsgren, M. Lundberg, O. Skog, 2018, Islets.

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

J. Szlachetko, M. Kavčič, C. Milne, 2019, Structural dynamics.

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

Mickaël G. Delcey, A. Wach, J. Szlachetko, 2022, Applied Sciences.

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

M. Lundberg, H. O. Karlsson, Pooria Farahani, 2013 .

Resonant Inelastic X-ray Scattering on Ferrous and Ferric Bis-imidazole Porphyrin and Cytochrome c: Nature and Role of the Axial Methionine–Fe Bond

K. Hodgson, D. Sokaras, T. Kroll, 2014, Journal of the American Chemical Society.

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

K. Hodgson, D. Sokaras, T. Kroll, 2019, Proceedings of the National Academy of Sciences.

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

Per E. M. Siegbahn, Marcus Lundberg, P. Siegbahn, 2005, J. Comput. Chem..

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

Marcus Lundberg, Morgane Vacher, Lasse Kragh Sørensen, 2019, J. Comput. Chem..

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

Roland Lindh, Emil Kieri, Marcus Lundberg, 2019, Physical Review A.

Cost and sensitivity of restricted active‐space calculations of metal L‐edge X‐ray absorption spectra

Marcus Lundberg, Meiyuan Guo, Mickaël G. Delcey, 2016, J. Comput. Chem..

Restricted active space calculations of L-edge X-ray absorption spectra: from molecular orbitals to multiplet states.

Marcus Lundberg, Meiyuan Guo, Mickaël G Delcey, 2014, The Journal of chemical physics.

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

S. Irle, Y. Nishimoto, M. Lundberg, 2012 .

Density functional models of the mechanism for decarboxylation in orotidine decarboxylase

M. Blomberg, P. Siegbahn, M. Lundberg, 2002, Journal of molecular modeling.

Molecular Orbital Simulations of Metal 1s2p Resonant Inelastic X-ray Scattering.

Marcus Lundberg, Meiyuan Guo, Mickaël G Delcey, 2016, The journal of physical chemistry. A.

Expression of Interferon-Stimulated Genes in Insulitic Pancreatic Islets of Patients Recently Diagnosed With Type 1 Diabetes

K. Dahl-Jørgensen, M. Lundberg, L. Krogvold, 2016, Diabetes.

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

K. Hodgson, D. Sokaras, T. Kroll, 2021, Journal of the American Chemical Society.

Multiconfigurational Approach to X-ray Spectroscopy of Transition Metal Complexes

Mickaël G. Delcey, M. Lundberg, 2019, Transition Metals in Coordination Environments.

Erratum: "Restricted active space calculations of L-edge X-ray absorption spectra: From molecular orbitals to multiplet states" [J. Chem. Phys. 141, 124116 (2014)].

Mickaël G. Delcey, M. Odelius, M. Lundberg, 2015, The Journal of chemical physics.

Proton/Hydrogen Transfer Mechanisms in the Guanine-Cytosine Base Pair: Photostability and Tautomerism.

J. J. Serrano-Pérez, L. Serrano-Andrés, D. Roca‐Sanjuán, 2013, Journal of chemical theory and computation.

Molecular Basis of the Chemiluminescence Mechanism of Luminol.

D. Roca‐Sanjuán, R. Lindh, M. Lundberg, 2019, Chemistry.

Case Studies of ONIOM(DFT:DFTB) and ONIOM(DFT:DFTB:MM) for Enzymes and Enzyme Mimics

Keiji Morokuma, Marcus Lundberg, Yoko Sasakura, 2010 .

Transcriptional analysis of islets of Langerhans from organ donors of different ages

O. Korsgren, J. L. Esguerra, E. Renström, 2021, PloS one.

Implementation and Benchmark Tests of the DFTB Method and Its Application in the ONIOM Method

Thom Vreven, Michael J. Frisch, Keiji Morokuma, 2009 .

Understanding cross‐boundary events in ONIOM QM:QM' calculations

Marcus Lundberg, M. Lundberg, 2012, J. Comput. Chem..

Gauge origin independence in finite basis sets and perturbation theory

Roland Lindh, Marcus Lundberg, Lasse Kragh Sørensen, 2017 .

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.

Thomas Frauenheim, Stephan Irle, Keiji Morokuma, 2007, Journal of chemical theory and computation.

Role of substrate positioning in the catalytic reaction of 4-hydroxyphenylpyruvate dioxygenase-A QM/MM Study.

P. Siegbahn, T. Borowski, E. Broclawik, 2014, Journal of the American Chemical Society.

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

Md. Kamal Hossain, A. Gupta, Ping Huang, 2020, Dalton transactions.

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

Rebecca K. Carlson, Mickaël G. Delcey, Chad E. Hoyer, 2023, Journal of chemical theory and computation.

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

P. Siegbahn, M. Lundberg, 2004 .

Histological and transcriptional characterization of the pancreatic acinar tissue in type 1 diabetes

O. Korsgren, M. Lundberg, P. Seiron, 2021, BMJ Open Diabetes Research & Care.

Theoretical investigation of molecular and electronic structure changes of the molecular magnet Mn12 cluster upon super‐reduction

K. Awaga, S. Irle, H. Yoshikawa, 2014 .

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

P. Siegbahn, M. Lundberg, 2006, Journal of Inorganic Biochemistry.

Determining Transition States in Bioinorganic Reactions

K. Morokuma, M. Lundberg, 2009 .

Modeling water exchange on monomeric and dimeric Mn centers

M. Blomberg, P. Siegbahn, M. Lundberg, 2003 .

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

T. Kroll, P. Wernet, U. Bergmann, 2018, Chemical science.

Iron L-edge X-ray absorption spectroscopy of oxy-picket fence porphyrin: experimental insight into Fe-O2 bonding.

K. Hodgson, T. Kroll, R. Hocking, 2013, Journal of the American Chemical Society.

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

P. Wernet, J. Kern, J. Yano, 2018, The journal of physical chemistry. B.

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

M. Lundberg, M. Timm, J. T. Lau, 2023, The journal of physical chemistry. A.

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

P. Wernet, J. Kern, J. Yano, 2018, Physical chemistry chemical physics : PCCP.

Molecular Basis of the Chemiluminescence Mechanism of Luminol.

D. Roca‐Sanjuán, R. Lindh, M. Lundberg, 2019, Chemistry.

Transition States in a Protein Environment - ONIOM QM:MM Modeling of Isopenicillin N Synthesis.

K. Morokuma, M. Frisch, T. Vreven, 2009, Journal of chemical theory and computation.

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

M. Blomberg, P. Siegbahn, M. Lundberg, 2004 .

The mechanism for isopenicillin N synthase from density-functional modeling highlights the similarities with other enzymes in the 2-His-1-carboxylate family.

K. Morokuma, P. Siegbahn, M. Lundberg, 2008, Biochemistry.