| 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 | 885 | 2019 |
| 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 | 434 | 2020 |
| 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 | 317 | 2005 |
| 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 | 265 | 2007 |
| The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry. F Galván, A Alavi, F Aleotti, F Aquilante, J Autschbach, D Avagliano, ... Journal of Chemical Theory and Computation 19 (20), 6933-6991, 2023 | 162 | 2023 |
| Oxyl radical required for OO bond formation in synthetic Mn-catalyst M Lundberg, MRA Blomberg, PEM Siegbahn Inorganic chemistry 43 (1), 264-274, 2004 | 155 | 2004 |
| 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 | 143 | 2014 |
| 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 | 107 | 2020 |
| 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 | 105 | 2018 |
| 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 | 104 | 2008 |
| 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 | 102 | 2008 |
| 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 | 101 | 2016 |
| 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 | 101 | 2016 |
| 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 | 96 | 2009 |
| 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 | 94 | 2013 |
| 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 | 93 | 2004 |
| 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 | 92 | 2018 |
| 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 | 92 | 2013 |
| 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 | 86 | 2007 |
| 2p x-ray absorption spectroscopy of 3d transition metal systems FMF de Groot, H Elnaggar, F Frati, R Wang, MU Delgado-Jaime, ... Journal of Electron Spectroscopy and Related Phenomena 249, 147061, 2021 | 83 | 2021 |
Meiyuan GuoUppsala UniversityVerified email at kemi.uu.se
