A critical evaluation of DFT, including time-dependent DFT, applied to bioinorganic chemistry

Ahlrichs R et al (2005) TurboMole 5.6. http://www.turbomole.de/

Baerends EJ, Ziegler T et al (2005) ADF. http://www.scm.com/News/ADF2005.html

Friesner R et al (2005) JAGUAR 6.0. http://www.schrodinger.com/Products/jaguar.html

Neese F (2005) ORCA 2.4.41. http://www.mpi-muelheim.mpg.de/bac/logins/downloads_en.php

Koch W, Holthausen MC (2000) A chemist’s guide to density functional theory. Wiley-VCH, Weinheim

Vahtras O, Almlöf J, Feyereisen MW (1993) Chem Phys Lett 213:514

Eichkorn K, Treutler O, Öhm H, Häser M, Ahlrichs R (1995) Chem Phys Lett 240:283

Eichkorn K, Weigend F, Treutler O, Ahlrichs R (1997) Theor Chem Acc 97:119

Dunlap BI, Connolly JWD, Sabin JR (1979) J Chem Phys 71:3396

Whitten JL (1973) J Chem Phys 58:4496

Schöneboom JC, Neese F, Thiel W (2005) J Am Chem Soc 127:5840

Rohde J-U, In J-H, Lim MH, Brennessel WW, Bukowski MR, Stubna A, Münck E, Nam W, Que L Jr (2003) Science 299:1037

Zhang Y, Oldfield E (2004) J Am Chem Soc 126:4470

Siegbahn PEM, Blomberg MRA (2000) Chem Rev 100:421

Siegbahn PEM (2003) Faraday Symp Chem Soc 124:289

Miertus S, Scrocco E, Tomasi J (1981) J Chem Phys 55:117

Miertus S, Tomasi J (1982) J Chem Phys 65:239

Klamt A, Schüürmann G (1993) J Chem Soc Perkin Trans 2:799

Fouqueau A, Mer S, Casida ME, Daku LML, Hauser A, Mieva T, Neese F (2004) J Chem Phys 120:9473

Fouqeau A, Casida ME, Lawson LM, Hauser A, Neese F (2005) J Chem Phys 122:044110/1

Zerner MC, Martin CH (1999) In: Solomon EI, Lever ABP (ed) Inorganic electronic structure and spectroscopy, vol I. Wiley, New York, p 661

Reiher M (2002) Inorg Chem 41:6928

Lovell T, Li J, Noodleman L (2002) J Biol Inorg Chem 7:799–809

Noodleman L, Lovell T, Han W-G, Li J, Himo F (2004) Chem Rev 194:459

Herebian D, Wieghardt K, Neese F (2003) J Am Chem Soc 125:10997

Ray K, Begum A, Weyhermüller T, Piligkos S, van Slageren J, Neese F, Wieghardt K (2005) J Am Chem Soc 127:4403

Noodleman L (1981) J Chem Phys 74:5737

Noodleman L, Davidson ER (1986) Chem Phys 109:131

Bencini A, Gatteschi D (1980) J Am Chem Soc 108:5736

Ginsberg AP (1980) J Am Chem Soc 102:111

Yamaguchi K, Takahara Y, Fueno T (1986) In: Smith VH, Schaefer HF, Morokuma K (eds) Applied quantum chemistry, Reidel, Dordrecht, p 155

Soda T, Kitagawa Y, Onishi V, Takano Y, Shigeta Y, Nagao H, Yoshioka Y, Yamaguchi K (2000) Chem Phys Lett 319:223 and references therein

Neese F (2004) J Phys Chem Solids 65:781

Ghosh P, Bill E, Weyhermüller T, Neese F, Wieghardt K (2003) J Am Chem Soc 125:1293

Mouesca J-M, Noodleman L, Case DA, Lamotte B (1995) Inorg Chem 34:4347

Sinnecker S, Noodleman L, Neese F, Lubitz W (2004) J Am Chem Soc 126:2613

McWeeny R (1970) Spins in chemistry. Academic, New York

Slep LD, Mijovilovich A, Meyer-Klaucke W, Weyhermüller T, Bill E, Bothe E, Neese F, Wieghardt K (2003) J Am Chem Soc 125:15554

Neugebauer J, Hess BA (2003) J Chem Phys 118:7215

Liu T, Lovell T, Han WG, Noodleman L (2003) Inorg Chem 42:5244

Neese F (2003) Curr Opin Chem Biol 7:125

Sinnecker S, Neese F, Lubitz W (2004) J Am Chem Soc 126:3280

Lovell T, Li J, Liu T, Case DA, Noodleman L (2001) J Am Chem Soc 123:12392

Neese F (2002) Inorg Chim Acta 337C:181

Zhang Y, Mao J, Oldfield E (2002) J Am Chem Soc 124:7829

Vrajmasu V, Munck E, Bominaar EL (2003) Inorg Chem 42:5974

Sinnecker S, Slep L, Bill E, Neese F (2005) Inorg Chem 44:2245

Aliaga-Alcade N, DeBeer George S, Bill E, Wieghardt K, Neese F (2005) Angew Chem Int Ed Engl 44:2908

Improta R, Barone V (2004) Chem Rev 104:1231

Sinnecker S, Arivazhagan R, Diedenhofen M, Klamt A, Neese F (2005) J Phys Chem A 110:2235–2245

Neese F (2005) J Chem Phys 122:034107/1

Benisvy L, Bittl R, Bothe E, Garner CD, McMaster J, Ross S, Teutloff C, Neese F (2005) Angew Chem Int Ed Engl 44:5314

Barone V (1997) In: Chong DP (ed) Recent advances in density functional methods, part I. World Scientific, Singapore

Kaupp M, Bühl M, Malkin VGE (2004) Calculation of NMR and EPR parameters. Theory and applications, Wiley-VCH, Weinheim

Neese F (2001) J Chem Phys 115:11080

Neese F (2003) J Chem Phys 117:3939

Neese F (2001) J Phys Chem A 105:4290

Saladino A, Larsen SC (2003) J Phys Chem A 107:5583

Baute D, Arieli D, Zimmermann H, Neese F, Weckhuysen B, Goldfarb D (2004) J Am Chem Soc 126:11733

Munzarova ML, Kubacek P, Kaupp M (2000) J Am Chem Soc 122:11900

Munzarova ML, Kaupp M (1999) J Phys Chem A 103:9966

Szylagyi RK, Metz M, Solomon EI (2001) J Phys Chem A 106:2994

Kababya S, Nelson J, Calle C, Neese F, Goldfarb D (2005) J Am Chem Soc 128:2017–2029

Astashkin AV, Neese F, Raitsimaring AM, Cooney JJA, Bultman E, Enemark JH (2005) J Am Chem Soc 127:16713–16722

Mader-Cosper M, Neese F, Astashkin AV, Carducci MA, Raitsimring AM, Enemark JH (2005) Inorg Chem 44:1290

Neese F, Solomon EI (1998) Inorg Chem 37:6568

Runge E, Gross EKU (1984) Phys Rev Lett 52:997

Grimme S, Parac M (2003) Chem Phys Chem 4:292

Sundholm D (2000) Chem Phys Lett 317:317

Tozer DJ, Amos RA, Handy NC, Roos BO, Serrano-Andres L (1999) J Chem Phys 97:859

Neese F (2003) J Chem Phys 119:9428

Neese F, Petrenko T, Ganyushin D, Olbrich G (2006) Coord Chem Rev (in press)

Sinnecker S, Neese F (2006) J Comput Chem (in press)

Gewirth AA, Solomon EI (1988) J Am Chem Soc 110:3811

Penfield KW, Gewirth AA, Solomon EI (1985) J Am Chem Soc 107:4519

Pierloot K, De Kerpel JOA, Ryde U, Roos BO (1997) J Am Chem Soc 119:218

Atanasov M, Daul C, Rauzy C (2004) Struct Bonding 106:97

Atanasov M, Daul C (2005) Chimia 59:504–510

Anthon C, Bendix J, Schaffer CE (2004) Inorg Chem 43:7882

Anthon C, Bendix J, Schaffer CE (2003) Inorg Chem 42:4088

Fiedler AT, Bryngelson PA, Maroney MJ, Brunold TC (2005) J Am Chem Soc 127:5449

Jackson TA, Karapetian A, Miller A-F, Brunold TC (2005) Biochemistry 44:1504

Schenker R, Mock V, Kieber-Emmons MT, Riordan CG, Brunold TC (2005) Inorg Chem 44:3605

Stich TA, Buan NR, Escalante-Semerena JC, Brunold TC (2005) J Am Chem Soc 127:8710

Bill E, Bothe E, Chaudhuri P, Chlopek K, Herebian D, Kokatam S, Ray K, Weyhermüller T, Neese F, Wieghardt K (2004) Chem Eur J 11:204

Blanchard S, Neese F, Bothe E, Bill E, Weyhermüller T, Wieghardt K (2005) Inorg Chem 44:3636–3656

Wanko M, Hoffmann M, Strodel P, Thiel W, Neese F, Frauenheim T, Elstner M (2005) J Phys Chem B 109l:3606

Becke AD (1993) J Chem Phys 98:5648