64
M. Stein
76. Fritscher J, Hrobárik P, Kaupp M (2007) Computational studies of epr parameters for paramagnetic molybdenum complexes. II. larger MoV systems relevant to molybdenum enzymes.
Inorg Chem 46:8146–8161
77. Foerster S, Stein M, Brecht M, Ogata H, Higuchi Y, Lubitz W (2003) Single crystal EPR studies
of the reduced active site of [NiFe] hydrogenase from Desulfovibrio vulgaris Miyazaki F. J
Am Chem Soc 125:83–93
78. Trofanchuk O, Stein M, Gessner C, Lendzian F, Higuchi Y, Lubitz W (2000) Single crystal
EPR studies of the oxidized active site of [NiFe] hydrogenase from Desulfovibrio vulgaris
Miyazaki F. J Biol Inorg Chem 5:36–44
79. Kampa M, Pandelia M-E, Lubitz W, van Gastel M, Neese F (2013) A metal-metal bond in the
light-induced state of [NiFe] hydrogenases with relevance to hydrogen evolution. J Am Chem
Soc 135:3915–3925
80. Gessner C, Trofanchuk O, Kawagoe K, Higuchi Y, Yasuoka N, Lubitz W (1996) Single crystal
EPR study of the Ni center of NiFe hydrogenase. Chem Phys Lett 256:518–524
81. van Gastel M, Stein M, Brecht M, Schröder O, Lendzian F, Bittl R, Ogata H, Higuchi Y, Lubitz
W (2006) A single-crystal ENDOR and density functional theory study of the oxidized states of
the [NiFe] hydrogenase from Desulfovibrio vulgaris Miyazaki F. J Biol Inorg Chem 11:41–51
82. Stein M, Lubitz W (2001) DFT calculations of the electronic structure of the paramagnetic
states Ni–A, Ni–B and Ni–C of [NiFe] hydrogenase. Phys Chem Chem Phys 3:2668–2675
83. Carmieli R, Larsen TM, Reed GH, Zein S, Neese F, Goldfarb D (2007) The catalytic Mn2 + sites
in the enolase-inhibitor complex: crystallography, single-crystal EPR, and DFT calculations. J
Am Chem Soc 129:4240–4252
84. Neese F (2006) Importance of direct spin-spin coupling and spin-flip excitations for the zerofield splittings of transition metal complexes: a case study. J Am Chem Soc 128:10213–10222
85. Sundararajan M, Neese F (2012) Detailed QM/MM study of the electron paramagnetic resonance parameters of nitrosyl myoglobin. J Chem Theory Comput 8:563–574
86. Radoul M, Sundararajan M, Potapov A, Riplinger C, Neese F, Goldfarb D (2010) Revisiting the
nitrosyl complex of myoglobin by high-field pulse EPR spectroscopy and quantum mechanical
calculations. Phys Chem Chem Phys 12:7276–7289
M. Stein
76. Fritscher J, Hrobárik P, Kaupp M (2007) Computational studies of epr parameters for paramagnetic molybdenum complexes. II. larger MoV systems relevant to molybdenum enzymes.
Inorg Chem 46:8146–8161
77. Foerster S, Stein M, Brecht M, Ogata H, Higuchi Y, Lubitz W (2003) Single crystal EPR studies
of the reduced active site of [NiFe] hydrogenase from Desulfovibrio vulgaris Miyazaki F. J
Am Chem Soc 125:83–93
78. Trofanchuk O, Stein M, Gessner C, Lendzian F, Higuchi Y, Lubitz W (2000) Single crystal
EPR studies of the oxidized active site of [NiFe] hydrogenase from Desulfovibrio vulgaris
Miyazaki F. J Biol Inorg Chem 5:36–44
79. Kampa M, Pandelia M-E, Lubitz W, van Gastel M, Neese F (2013) A metal-metal bond in the
light-induced state of [NiFe] hydrogenases with relevance to hydrogen evolution. J Am Chem
Soc 135:3915–3925
80. Gessner C, Trofanchuk O, Kawagoe K, Higuchi Y, Yasuoka N, Lubitz W (1996) Single crystal
EPR study of the Ni center of NiFe hydrogenase. Chem Phys Lett 256:518–524
81. van Gastel M, Stein M, Brecht M, Schröder O, Lendzian F, Bittl R, Ogata H, Higuchi Y, Lubitz
W (2006) A single-crystal ENDOR and density functional theory study of the oxidized states of
the [NiFe] hydrogenase from Desulfovibrio vulgaris Miyazaki F. J Biol Inorg Chem 11:41–51
82. Stein M, Lubitz W (2001) DFT calculations of the electronic structure of the paramagnetic
states Ni–A, Ni–B and Ni–C of [NiFe] hydrogenase. Phys Chem Chem Phys 3:2668–2675
83. Carmieli R, Larsen TM, Reed GH, Zein S, Neese F, Goldfarb D (2007) The catalytic Mn2 + sites
in the enolase-inhibitor complex: crystallography, single-crystal EPR, and DFT calculations. J
Am Chem Soc 129:4240–4252
84. Neese F (2006) Importance of direct spin-spin coupling and spin-flip excitations for the zerofield splittings of transition metal complexes: a case study. J Am Chem Soc 128:10213–10222
85. Sundararajan M, Neese F (2012) Detailed QM/MM study of the electron paramagnetic resonance parameters of nitrosyl myoglobin. J Chem Theory Comput 8:563–574
86. Radoul M, Sundararajan M, Potapov A, Riplinger C, Neese F, Goldfarb D (2010) Revisiting the
nitrosyl complex of myoglobin by high-field pulse EPR spectroscopy and quantum mechanical
calculations. Phys Chem Chem Phys 12:7276–7289