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62. Blomberg MRA, Siegbahn PEM (2001) J Phys Chem B 105:9375–9386
63. Siegbahn PEM (2001) J Bio Inorg Chem 6:27–45
64. Siegbahn PEM, Blomberg MRA (2001) Theor Comp Chem 9:95–143
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68. Basch H, Musaev DG, Mogi K, Morokuma K (2001) J Phys Chem A 105:3615–3622
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80. Guallar V, Gherman BF, Miller WH, Lippard SJ, Friesner RA (2002) J Am Chem Soc
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81. Ambundo EA, Friesner RA, Lippard SJ (2002) J Am Chem Soc 124:8770−8771
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85. Friesner RA, Baik MH, Gherman BF, Guallar V, Wirstam M, Murphy RB, Lippard SJ (2003)
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91. Lovell T, Li J, Noodleman L (2001) Inorg Chem 40:5267–5278
92. Lovell T, Li J, Noodleman L (2002) J Biol Inorg Chem 7–8:799–809
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94. Lovell T, Han WG, Liu T, Noodleman L (2002) J Am Chem Soc 124:5890–5894
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99. Da Silva JCS, Pennifold RCR, Harvey JN, Rocha WR (2016) Dalton Trans 45:2492–2504
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101. Himo F (2017) J Am Chem Soc 139:6780–6786
102. Saillard JY, Hoffmann R (1984) J Am Chem Soc 106:2006–2026
103. Becke AD (1988) Phys Rev A 38:3098–3100
104. Becke AD (1993) J Chem Phys 98:5648–5652
T. Yumura et al.
59. Siegbahn PEM (1999) Inorg Chem 38:2880–2889
60. Siegbahn PEM, Blomberg MRA (1999) Ann Rev Phys Chem 50:221–249
61. Siegbahn PEM, Blomberg MRA (2000) Chem Rev 100:421–438
62. Blomberg MRA, Siegbahn PEM (2001) J Phys Chem B 105:9375–9386
63. Siegbahn PEM (2001) J Bio Inorg Chem 6:27–45
64. Siegbahn PEM, Blomberg MRA (2001) Theor Comp Chem 9:95–143
65. Blomberg MRA, Borowski T, Himo F, Liao RZ, Siegbahn PEM (2014) Chem Rev 114:3601–
3658
66. Basch H, Mogi K, Musaev DG, Morokuma K (1999) J Am Chem Soc 121:7249−7256
67. Torrent M, Musaev DG, Morokuma K (2001) J Phys Chem B 105:322−327
68. Basch H, Musaev DG, Mogi K, Morokuma K (2001) J Phys Chem A 105:3615–3622
69. Torrent M, Musaev DG, Morokuma K, Basch H (2001) J Phys Chem B 105:4453–4463
70. Basch H, Musaev DG, Morokuma K (2001) J Phys Chem B105:8452–8460
71. Torrent M, Mogi K, Basch H, Musaev DG, Morokuma K (20001) J Phys Chem B 105:8616–
8628
72. Torrent M, Musaev DG, Basch H, Morokuma K (2001) J Comp Chem 23:59–76
73. Torrent M, Vreven T, Musaev DG, Morokuma K, Farkas Ö, Schlegel HB (2002) J Am Chem
Soc 124:192–193
74. Musaev DG, Basch H, Morokuma K (2002) J Am Chem Soc 124:4135–4148
75. Hoffmann M, Khavrutskii IV, Musaev DG, Morokuma K (2004) Int J Quant Chem 99:972–980
76. Dunietz BD, Beachy MD, Cao Y, Whittington DA, Lippard SJ, Friesner RA (2000) J Am
Chem Soc 122:2828–2839
77. Gherman BF, Dunietz BD, Whittington DA, Lippard SJ, and Friesner RA (2001) J Am Chem
Soc 123:3836−3837
78. Baik MH, Lee D, Friesner RA, Lippard SJ (2001) Israel J Chem 41:173−186
79. Friesner RA, Dunietz BD (2001) Acc Chem Res 34:351−358
80. Guallar V, Gherman BF, Miller WH, Lippard SJ, Friesner RA (2002) J Am Chem Soc
124:3377−3384
81. Ambundo EA, Friesner RA, Lippard SJ (2002) J Am Chem Soc 124:8770−8771
82. Guallar V, Gherman BF, Lippard SJ, Friesner RA (2002) Curr Opin Chem Biol 6:236−242
83. Baik MH, Gherman BF, Friesner RA, Lippard SJ (2002) J Am Chem Soc 124:14608−14615
84. Baik MH, Newcomb M, Friesner RA, Lippard SJ (2003) Chem Rev 103:2385−2420
85. Friesner RA, Baik MH, Gherman BF, Guallar V, Wirstam M, Murphy RB, Lippard SJ (2003)
Coord Chem Rev 238−239:267−290
86. Gherman BF, Baik MH, Lippard SJ, Friesner RA (2004) J Am Chem Soc 126:2978−2990
87. Gherman BF, Lippard SJ, Friesner RA (2005) J Am Chem Soc 127:1025−1037
88. Rinaldo D, Philipp DM, Lippard SJ, Friesner RA (2007) J Am Chem Soc 129:3135−3147
89. Bochevarov AD, Friesner RA, Lippard SJ (2010) J Chem Theory Comput 6:3735–3749
90. Lovell T, Li J, Noodleman L (2001) Inorg Chem 40:5251–5266
91. Lovell T, Li J, Noodleman L (2001) Inorg Chem 40:5267–5278
92. Lovell T, Li J, Noodleman L (2002) J Biol Inorg Chem 7–8:799–809
93. Lovell T, Himo F, Han WG, Noodleman L (2003) Coord Chem Rev 238–239:211–232.
94. Lovell T, Han WG, Liu T, Noodleman L (2002) J Am Chem Soc 124:5890–5894
95. Noodleman L, Lovell T, Han WG, Li J, Himo F (2004) Chem Rev 104:459–508
96. Han WG, Noodleman L (2008) Inorg Chim Acta 361:973–986
97. Han WG, Noodleman L (2008) Inorg Chem 47:2975–2986
98. Saito T, Shoji M, Isobe H, Yamanaka S, Kitagawa Y, Yamada S, Kawakami T, Okumura M,
Yamaguchi K (2010) Int J Quant Chem 110:2955–2981
99. Da Silva JCS, Pennifold RCR, Harvey JN, Rocha WR (2016) Dalton Trans 45:2492–2504
100. Balcells D, Clot E, Eisenstein O (2010) Chem Rev 110:749–823
101. Himo F (2017) J Am Chem Soc 139:6780–6786
102. Saillard JY, Hoffmann R (1984) J Am Chem Soc 106:2006–2026
103. Becke AD (1988) Phys Rev A 38:3098–3100
104. Becke AD (1993) J Chem Phys 98:5648–5652