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Marcus Lundberg
Marcus Lundberg
Department of Chemistry - Ångström Laboratory, Uppsala University
Zweryfikowany adres z kemi.uu.se - Strona główna
Tytuł
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Cytowane przez
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OpenMolcas: From source code to insight
I Fdez. Galván, M Vacher, A Alavi, C Angeli, F Aquilante, J Autschbach, ...
Journal of chemical theory and computation 15 (11), 5925-5964, 2019
7132019
Modern quantum chemistry with [Open] Molcas
F Aquilante, J Autschbach, A Baiardi, S Battaglia, VA Borin, LF Chibotaru, ...
The Journal of Chemical Physics 152 (21), 2020
3272020
Quantifying the effects of the self-interaction error in DFT: When do the delocalized states appear?
M Lundberg, PEM Siegbahn
The Journal of chemical physics 122 (22), 224103, 2005
3062005
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
G Zheng, HA Witek, P Bobadova-Parvanova, S Irle, DG Musaev, ...
Journal of Chemical Theory and Computation 3 (4), 1349-1367, 2007
2472007
Oxyl radical required for OO bond formation in synthetic Mn-catalyst
M Lundberg, MRA Blomberg, PEM Siegbahn
Inorganic chemistry 43 (1), 264-274, 2004
1512004
Restricted active space calculations of L-edge X-ray absorption spectra: From molecular orbitals to multiplet states
RV Pinjari, MG Delcey, M Guo, M Odelius, M Lundberg
The Journal of chemical physics 141 (12), 2014
1352014
Mechanism of efficient firefly bioluminescence via adiabatic transition state and seam of sloped conical intersection
LW Chung, S Hayashi, M Lundberg, T Nakatsu, H Kato, K Morokuma
Journal of the American Chemical Society 130 (39), 12880-12881, 2008
992008
Theoretical investigations of structure and mechanism of the oxygen-evolving complex in PSII
M Lundberg, PEM Siegbahn
Physical Chemistry Chemical Physics 6 (20), 4772-4780, 2004
952004
The mechanism for isopenicillin N synthase from density-functional modeling highlights the similarities with other enzymes in the 2-His-1-carboxylate family
M Lundberg, PEM Siegbahn, K Morokuma
Biochemistry 47 (3), 1031-1042, 2008
942008
Transition States in a Protein Environment− ONIOM QM: MM Modeling of Isopenicillin N Synthesis
M Lundberg, T Kawatsu, T Vreven, MJ Frisch, K Morokuma
Journal of Chemical Theory and Computation 5 (1), 222-234, 2009
892009
Viewing the Valence Electronic Structure of Ferric and Ferrous Hexacyanide in Solution from the Fe and Cyanide Perspectives
K Kunnus, W Zhang, MG Delcey, RV Pinjari, PS Miedema, S Schreck, ...
The Journal of Physical Chemistry B 120 (29), 7182-7194, 2016
882016
Simulations of iron K pre-edge X-ray absorption spectra using the restricted active space method
M Guo, LK Sørensen, MG Delcey, RV Pinjari, M Lundberg
Physical Chemistry Chemical Physics 18 (4), 3250-3259, 2016
872016
Iron L-Edge X-ray Absorption Spectroscopy of Oxy-Picket Fence Porphyrin: Experimental Insight into Fe–O2 Bonding
SA Wilson, T Kroll, RA Decreau, RK Hocking, M Lundberg, B Hedman, ...
Journal of the American Chemical Society 135 (3), 1124-1136, 2013
862013
Metal–Ligand Covalency of Iron Complexes from High-Resolution Resonant Inelastic X-ray Scattering
M Lundberg, T Kroll, S DeBeer, U Bergmann, SA Wilson, P Glatzel, ...
Journal of the American Chemical Society 135 (45), 17121-17134, 2013
852013
Vibrational wavepacket dynamics in Fe carbene photosensitizer determined with femtosecond X-ray emission and scattering
K Kunnus, M Vacher, TCB Harlang, KS Kjær, K Haldrup, E Biasin, ...
Nature communications 11 (1), 634, 2020
832020
Protein environment facilitates O2 binding in non-heme iron enzyme. An insight from ONIOM calculations on isopenicillin N synthase (IPNS)
M Lundberg, K Morokuma
The Journal of Physical Chemistry B 111 (31), 9380-9389, 2007
832007
The mechanism for dioxygen formation in PSII studied by quantum chemical methods
PEM Siegbahn, M Lundberg
Photochemical & Photobiological Sciences 4 (12), 1035-1043, 2005
802005
Accelerating proton-coupled electron transfer of metal hydrides in catalyst model reactions
T Liu, M Guo, A Orthaber, R Lomoth, M Lundberg, S Ott, L Hammarström
Nature chemistry 10 (8), 881-887, 2018
782018
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
M Kubin, M Guo, T Kroll, H Löchel, E Källman, ML Baker, R Mitzner, S Gul, ...
Chemical Science 9 (33), 6813-6829, 2018
772018
Implementation and benchmark tests of the DFTB method and its application in the ONIOM method
G Zheng, M Lundberg, J Jakowski, T Vreven, MJ Frisch, K Morokuma
International Journal of Quantum Chemistry 109 (9), 1841-1854, 2009
702009
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