Multiconfigurational Approach to X-ray Spectroscopy …
215
Lassalle-Kaiser B, Glownia JM, Krzywinski J, Moeller S, Turner JJ, Minitti MP, Dakovski GL,
Koroidov S, Kawde A, Kanady JS, Tsui EY, Suseno S, Han Z, Hill E, Taguchi T, Borovik AS,
Agapie T, Messinger J, Erko A, Föhlisch A, Bergmann U, Mitzner R, Yachandra VK, Yano J,
Wernet P (2017) Soft x-ray absorption spectroscopy of metalloproteins and high-valent metalcomplexes at room temperature using free-electron lasers. Struct Dyn 4(5):054307. https://doi.
org/10.1063/1.4986627
47. Kubin M, Guo M, Ekimova M, Baker ML, Kroll T, Källman E, Kern J, Yachandra VK, Yano
J, Nibbering ET, Lundberg M, Wernet P (2018) Direct determination of absolute absorption
cross sections at the L-Edge of dilute Mn complexes in solution using a transmission flatjet.
Inorg Chem 57(9):5449–5462
48. Kubin M, Guo M, Ekimova M, Källman EJ, Kern J, Yachandra VK, Yano J, Nibbering ET,
Lundberg M, Wernet P (2018) Cr L-edge X-ray absorption spectroscopy of CrIII (acac) 3 in
solution with measured and calculated absolute absorption cross sections. J Phys Chem B.
https://doi.org/10.1021/acs.jpcb.8b04190
49. Kubin M, Guo M, Kroll T, Löchel H, Källman E, Baker ML, Mitzner R, Gul S, Kern J,
Föhlisch A, Erko A, Bergmann U, Yachandra VK, Yano J, Lundberg M, Wernet P (2018)
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. Chem Sci. https://doi.org/10.1039/
C8SC00550H
50. Kubin M, Kern J, Guo M, Källman E, Mitzner R, Yachandra VK, Lundberg M, Yano J, Wernet
P (2018) X-ray-induced sample damage at the Mn L-edge: a case study for soft X-ray spectroscopy of transition metal complexes in solution. Phys Chem Chem Phys 20:16817–16827
51. Kunnus K, Josefsson I, Rajkovic I, Schreck S, Quevedo W, Beye M, Grbel S, Scholz M, Nordlund D, Zhang W, Hartsock RW, Gaffney KJ, Schlotter WF, Turner JJ, Kennedy B, Hennies F,
Techert S, Wernet P, Odelius M, Fhlisch A (2016) Anti-stokes resonant x-ray Raman scattering for atom specific and excited state selective dynamics. New J Phys 18(10):103011. http://
stacks.iop.org/1367-2630/18/i=10/a=103011
52. Kunnus K, Josefsson I, Rajkovic I, Schreck S, Quevedo W, Beye M, Weniger C, Grbel S, Scholz
M, Nordlund D, Zhang W, Hartsock RW, Gaffney KJ, Schlotter WF, Turner JJ, Kennedy B,
Hennies F, de Groot FMF, Techert S, Odelius M, Wernet P, Fhlisch A (2016) Identification of
the dominant photochemical pathways and mechanistic insights to the ultrafast ligand exchange
of Fe(CO) 5 to Fe(CO) 4 EtOH. Struct Dyn 3(4):043204. https://doi.org/10.1063/1.4941602
53. Kunnus K, Zhang W, Delcey MG, Pinjari RV, Miedema PS, Schreck S, Quevedo W, Schroeder
H, Föhlisch A, Gaffney KJ, Lundberg M, Odelius M, Wernet P (2016) Viewing the valence
electronic structure of ferric and ferrous hexacyanide in solution from the Fe and cyanide
perspectives. J Phys Chem B 120(29):7182–7194. https://doi.org/10.1021/acs.jpcb.6b04751
54. Liang W, Fischer SA, Frisch MJ, Li X (2011) Energy-specific linear response TDHF/TDDFT
for calculating high-energy excited states. J Chem Theory Comput 7(11):3540–3547. https://
doi.org/10.1021/ct200485x
55. List NH, Kauczor J, Saue T, Jensen HJA, Norman P (2015) Beyond the electric-dipole approximation: a formulation and implementation of molecular response theory for the description of
absorption of electromagnetic field radiation. J Chem Phys 142(24):244111
56. List NH, Saue T, Norman P (2017) Rotationally averaged linear absorption spectra beyond the
electric-dipole approximation. Mol Phys 115(1–2):63–74
57. Liu Y, Persson P, Sundström V, Wärnmark K (2016) Fe N-heterocyclic carbene complexes as
promising photosensitizers. Acc Chem Res 49(8):1477–1485
58. Lundberg M, Kroll T, DeBeer S, Bergmann U, Wilson SA, Glatzel P, Nordlund D, Hedman
B, Hodgson KO, Solomon EI (2013) Metal-ligand covalency of iron complexes from highresolution resonant inelastic X-ray scattering. J Am Chem Soc 135(45):17121–17134. https://
doi.org/10.1021/ja408072q (pMID: 24131028)
59. Ma D, Li Manni G, Gagliardi L (2011) The generalized active space concept in multiconfigurational self-consistent field methods. J Chem Phys 135(4):044128. https://doi.org/10.1063/1.
3611401
215
Lassalle-Kaiser B, Glownia JM, Krzywinski J, Moeller S, Turner JJ, Minitti MP, Dakovski GL,
Koroidov S, Kawde A, Kanady JS, Tsui EY, Suseno S, Han Z, Hill E, Taguchi T, Borovik AS,
Agapie T, Messinger J, Erko A, Föhlisch A, Bergmann U, Mitzner R, Yachandra VK, Yano J,
Wernet P (2017) Soft x-ray absorption spectroscopy of metalloproteins and high-valent metalcomplexes at room temperature using free-electron lasers. Struct Dyn 4(5):054307. https://doi.
org/10.1063/1.4986627
47. Kubin M, Guo M, Ekimova M, Baker ML, Kroll T, Källman E, Kern J, Yachandra VK, Yano
J, Nibbering ET, Lundberg M, Wernet P (2018) Direct determination of absolute absorption
cross sections at the L-Edge of dilute Mn complexes in solution using a transmission flatjet.
Inorg Chem 57(9):5449–5462
48. Kubin M, Guo M, Ekimova M, Källman EJ, Kern J, Yachandra VK, Yano J, Nibbering ET,
Lundberg M, Wernet P (2018) Cr L-edge X-ray absorption spectroscopy of CrIII (acac) 3 in
solution with measured and calculated absolute absorption cross sections. J Phys Chem B.
https://doi.org/10.1021/acs.jpcb.8b04190
49. Kubin M, Guo M, Kroll T, Löchel H, Källman E, Baker ML, Mitzner R, Gul S, Kern J,
Föhlisch A, Erko A, Bergmann U, Yachandra VK, Yano J, Lundberg M, Wernet P (2018)
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. Chem Sci. https://doi.org/10.1039/
C8SC00550H
50. Kubin M, Kern J, Guo M, Källman E, Mitzner R, Yachandra VK, Lundberg M, Yano J, Wernet
P (2018) X-ray-induced sample damage at the Mn L-edge: a case study for soft X-ray spectroscopy of transition metal complexes in solution. Phys Chem Chem Phys 20:16817–16827
51. Kunnus K, Josefsson I, Rajkovic I, Schreck S, Quevedo W, Beye M, Grbel S, Scholz M, Nordlund D, Zhang W, Hartsock RW, Gaffney KJ, Schlotter WF, Turner JJ, Kennedy B, Hennies F,
Techert S, Wernet P, Odelius M, Fhlisch A (2016) Anti-stokes resonant x-ray Raman scattering for atom specific and excited state selective dynamics. New J Phys 18(10):103011. http://
stacks.iop.org/1367-2630/18/i=10/a=103011
52. Kunnus K, Josefsson I, Rajkovic I, Schreck S, Quevedo W, Beye M, Weniger C, Grbel S, Scholz
M, Nordlund D, Zhang W, Hartsock RW, Gaffney KJ, Schlotter WF, Turner JJ, Kennedy B,
Hennies F, de Groot FMF, Techert S, Odelius M, Wernet P, Fhlisch A (2016) Identification of
the dominant photochemical pathways and mechanistic insights to the ultrafast ligand exchange
of Fe(CO) 5 to Fe(CO) 4 EtOH. Struct Dyn 3(4):043204. https://doi.org/10.1063/1.4941602
53. Kunnus K, Zhang W, Delcey MG, Pinjari RV, Miedema PS, Schreck S, Quevedo W, Schroeder
H, Föhlisch A, Gaffney KJ, Lundberg M, Odelius M, Wernet P (2016) Viewing the valence
electronic structure of ferric and ferrous hexacyanide in solution from the Fe and cyanide
perspectives. J Phys Chem B 120(29):7182–7194. https://doi.org/10.1021/acs.jpcb.6b04751
54. Liang W, Fischer SA, Frisch MJ, Li X (2011) Energy-specific linear response TDHF/TDDFT
for calculating high-energy excited states. J Chem Theory Comput 7(11):3540–3547. https://
doi.org/10.1021/ct200485x
55. List NH, Kauczor J, Saue T, Jensen HJA, Norman P (2015) Beyond the electric-dipole approximation: a formulation and implementation of molecular response theory for the description of
absorption of electromagnetic field radiation. J Chem Phys 142(24):244111
56. List NH, Saue T, Norman P (2017) Rotationally averaged linear absorption spectra beyond the
electric-dipole approximation. Mol Phys 115(1–2):63–74
57. Liu Y, Persson P, Sundström V, Wärnmark K (2016) Fe N-heterocyclic carbene complexes as
promising photosensitizers. Acc Chem Res 49(8):1477–1485
58. Lundberg M, Kroll T, DeBeer S, Bergmann U, Wilson SA, Glatzel P, Nordlund D, Hedman
B, Hodgson KO, Solomon EI (2013) Metal-ligand covalency of iron complexes from highresolution resonant inelastic X-ray scattering. J Am Chem Soc 135(45):17121–17134. https://
doi.org/10.1021/ja408072q (pMID: 24131028)
59. Ma D, Li Manni G, Gagliardi L (2011) The generalized active space concept in multiconfigurational self-consistent field methods. J Chem Phys 135(4):044128. https://doi.org/10.1063/1.
3611401