Applications of the Density Matrix Renormalization Group …
119
84. Stein CJ, Reiher M (2016) J Chem Theory Comput 12:1760–1771
85. Ma Y, Knecht S, Keller S, Reiher M (2017) J Chem Theory Comput 13:2533–2549
86. Baiardi A, Stein CJ, Barone V, Reiher M (2017) J Chem Theory Comput 13:3764–3777
87. Battaglia S, Keller S, Knecht S (2018) J Chem Theory Comput 14:2353–2369
88. Moritz G, Reiher M (2007) J Chem Phys 126:244109
89. Sobczak P, Barasi´ nski A, Drzewi´ nski A, Kamieniarz G, Kłak J, Bie´ nko A, Mrozi´ nski J (2009)
Polyhedron 28:1838–1841
90. Barasi´ nski A, Sobczak P, Drzewi´ nski A, Kamieniarz G, Bie´ nko A, Mrozi´ nski J, Gatteschi D
(2010) Polyhedron 29:1485–1491
91. Schnack J, Ummethum J (2013) Polyhedron 66:28–33
92. Keller S, Boguslawski K, Janowski T, Reiher M, Pulay P (2015) J Chem Phys 142:244104
93. Sayfutyarova ER, Sun Q, Chan GK, Knizia G (2017) J Chem Theory Comput 13:4063–4078
94. Bao JJ, Dong SS, Gagliardi L, Truhlar DG (2018) J Chem Theory Comput 14:2017–2025
95. Barcza G, Legeza Ö, Marti KH, Reiher M (2011) Phys Rev A 83
96. Saitow M, Kurashige Y, Yanai T (2015) J Chem Theory Comput 11:5120–5131
97. Guo S, Watson MA, Hu W, Sun Q, Chan GKL (2016) J Chem Theory Comput 12:1583–1591
98. Roemelt M, Guo S, Chan GKL (2016) J Chem Phys 144:204113
99. Yanai T, Saitow M, Xiong XG, Chalupský J, Kurashige Y, Guo S, Sharma S (2017) J Chem
Theory Comput 13:4829–4840
100. Boguslawski K, Tecmer P, Barcza G, Legeza Ö, Reiher M (2013) J Chem Theory Comput
9:2959–2973
101. Wouters S, Bogaerts T, Van Der Voort P, Van Speybroeck V, Van Neck D (2014) J Chem Phys
140:241103
102. Kurashige Y, Saitow M, Chalupský J, Yanai T (2014) Phys Chem Chem Phys 16:11988–11999
103. Chalupský J, Rokob TA, Kurashige Y, Yanai T, Solomon EI, Rulíšek L, Srnec M (2014) J Am
Chem Soc 136:15977–15991
104. Ma Y, Knecht S, Reiher M (2017) Chem Phys Chem 18:384–393
105. Phung QM, Domingo A, Pierloot K (2018) Chem Eur J 24:5183–5190
106. Phung QM, Pierloot K (2018) Phys Chem Chem Phys 20:17009–17019
107. Dong G, Phung QM, Hallaert SD, Pierloot K, Ryde U (2017) Phys Chem Chem Phys
19:10590–10601
108. Zhang C, Chen C, Dong H, Shen JR, Dau H, Zhao J (2015) Science 348:690–693
109. Paul S, Neese F, Pantazis DA (2017) Green Chem 19:2309–2325
110. Umena Y, Kawakami K, Shen J-R, Kamiya N (2011) Nature 473:55–60
111. Pantazis DA, Ames W, Cox N, Lubitz W, Neese F (2012) Angew Chem Int Ed 51:9935–9940
112. Krewald V, Retegan M, Pantazis DA (2016) Top Curr Chem 371:23–48
113. Beinert H, Holm RH, Münck E (1997) Science 277:653–659
114. Lledós A, Moreno-Mañas M, Sodupe M, Vallribera A, Mata I, Martínez B, Molins E (2003)
Eur J Inorg Chem 2003:4187–4194
115. Boguslawski K, Marti KH, Reiher M (2011) J Chem Phys 134:224101
116. Bencini A, Totti F (2008) Inorg Chim Acta 361:4153–4156
117. Bastardis R, Guihéry N, de Graaf C (2008) J Chem Phys 129:104102
118. Spivak M, Angeli C, Calzado CJ, de Graaf C (2014) J Comput Chem 35:1665–1671
119. Bossek U, Weyhermueller T, Wieghardt K, Nuber B, Weiss J (1990) J Am Chem Soc
112:6387–6388
120. Kanady JS, Tsui EY, Day MW, Agapie T (2011) Science 333:733–736
121. Mukherjee S, Stull JA, Yano J, Stamatatos TC, Pringouri K, Stich TA, Abboud KA, Britt RD,
Yachandra VK, Christou G (2012) Proc Natl Acad Sci USA 109:2257–2262
122. Krewald V, Retegan M, Neese F, Lubitz W, Pantazis DA, Cox N (2016) Inorg Chem
55:488–501
123. Stein CJ, von Burg V, Reiher M (2016) J Chem Theory Comput 12:3764–3773
124. Angeli C, Calzado CJ (2012) J Chem Phys 137:034104
125. Bjornsson R, Lima FA, Spatzal T, Weyhermüller T, Glatzel P, Bill E, Einsle O, Neese F,
DeBeer S (2014) Chem Sci 5:3096–3103
119
84. Stein CJ, Reiher M (2016) J Chem Theory Comput 12:1760–1771
85. Ma Y, Knecht S, Keller S, Reiher M (2017) J Chem Theory Comput 13:2533–2549
86. Baiardi A, Stein CJ, Barone V, Reiher M (2017) J Chem Theory Comput 13:3764–3777
87. Battaglia S, Keller S, Knecht S (2018) J Chem Theory Comput 14:2353–2369
88. Moritz G, Reiher M (2007) J Chem Phys 126:244109
89. Sobczak P, Barasi´ nski A, Drzewi´ nski A, Kamieniarz G, Kłak J, Bie´ nko A, Mrozi´ nski J (2009)
Polyhedron 28:1838–1841
90. Barasi´ nski A, Sobczak P, Drzewi´ nski A, Kamieniarz G, Bie´ nko A, Mrozi´ nski J, Gatteschi D
(2010) Polyhedron 29:1485–1491
91. Schnack J, Ummethum J (2013) Polyhedron 66:28–33
92. Keller S, Boguslawski K, Janowski T, Reiher M, Pulay P (2015) J Chem Phys 142:244104
93. Sayfutyarova ER, Sun Q, Chan GK, Knizia G (2017) J Chem Theory Comput 13:4063–4078
94. Bao JJ, Dong SS, Gagliardi L, Truhlar DG (2018) J Chem Theory Comput 14:2017–2025
95. Barcza G, Legeza Ö, Marti KH, Reiher M (2011) Phys Rev A 83
96. Saitow M, Kurashige Y, Yanai T (2015) J Chem Theory Comput 11:5120–5131
97. Guo S, Watson MA, Hu W, Sun Q, Chan GKL (2016) J Chem Theory Comput 12:1583–1591
98. Roemelt M, Guo S, Chan GKL (2016) J Chem Phys 144:204113
99. Yanai T, Saitow M, Xiong XG, Chalupský J, Kurashige Y, Guo S, Sharma S (2017) J Chem
Theory Comput 13:4829–4840
100. Boguslawski K, Tecmer P, Barcza G, Legeza Ö, Reiher M (2013) J Chem Theory Comput
9:2959–2973
101. Wouters S, Bogaerts T, Van Der Voort P, Van Speybroeck V, Van Neck D (2014) J Chem Phys
140:241103
102. Kurashige Y, Saitow M, Chalupský J, Yanai T (2014) Phys Chem Chem Phys 16:11988–11999
103. Chalupský J, Rokob TA, Kurashige Y, Yanai T, Solomon EI, Rulíšek L, Srnec M (2014) J Am
Chem Soc 136:15977–15991
104. Ma Y, Knecht S, Reiher M (2017) Chem Phys Chem 18:384–393
105. Phung QM, Domingo A, Pierloot K (2018) Chem Eur J 24:5183–5190
106. Phung QM, Pierloot K (2018) Phys Chem Chem Phys 20:17009–17019
107. Dong G, Phung QM, Hallaert SD, Pierloot K, Ryde U (2017) Phys Chem Chem Phys
19:10590–10601
108. Zhang C, Chen C, Dong H, Shen JR, Dau H, Zhao J (2015) Science 348:690–693
109. Paul S, Neese F, Pantazis DA (2017) Green Chem 19:2309–2325
110. Umena Y, Kawakami K, Shen J-R, Kamiya N (2011) Nature 473:55–60
111. Pantazis DA, Ames W, Cox N, Lubitz W, Neese F (2012) Angew Chem Int Ed 51:9935–9940
112. Krewald V, Retegan M, Pantazis DA (2016) Top Curr Chem 371:23–48
113. Beinert H, Holm RH, Münck E (1997) Science 277:653–659
114. Lledós A, Moreno-Mañas M, Sodupe M, Vallribera A, Mata I, Martínez B, Molins E (2003)
Eur J Inorg Chem 2003:4187–4194
115. Boguslawski K, Marti KH, Reiher M (2011) J Chem Phys 134:224101
116. Bencini A, Totti F (2008) Inorg Chim Acta 361:4153–4156
117. Bastardis R, Guihéry N, de Graaf C (2008) J Chem Phys 129:104102
118. Spivak M, Angeli C, Calzado CJ, de Graaf C (2014) J Comput Chem 35:1665–1671
119. Bossek U, Weyhermueller T, Wieghardt K, Nuber B, Weiss J (1990) J Am Chem Soc
112:6387–6388
120. Kanady JS, Tsui EY, Day MW, Agapie T (2011) Science 333:733–736
121. Mukherjee S, Stull JA, Yano J, Stamatatos TC, Pringouri K, Stich TA, Abboud KA, Britt RD,
Yachandra VK, Christou G (2012) Proc Natl Acad Sci USA 109:2257–2262
122. Krewald V, Retegan M, Neese F, Lubitz W, Pantazis DA, Cox N (2016) Inorg Chem
55:488–501
123. Stein CJ, von Burg V, Reiher M (2016) J Chem Theory Comput 12:3764–3773
124. Angeli C, Calzado CJ (2012) J Chem Phys 137:034104
125. Bjornsson R, Lima FA, Spatzal T, Weyhermüller T, Glatzel P, Bill E, Einsle O, Neese F,
DeBeer S (2014) Chem Sci 5:3096–3103