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Journal of Biological Inorganic Chemistry

Volumn 16, Issue 6, 2011, Pages 821-829

Correlated wavefunction methods in bioinorganic chemistry

(3) Neese, Frank a Liakos, Dimitrios G a Ye, Shengfa a

a UNIVERSITY OF BONN (Germany)

Author keywords

Ab initio calculations; Coupled cluster theory; Multireference correlation methods; Transition metals

Indexed keywords

IRON OXIDE; TRANSITION ELEMENT;

AB INITIO CALCULATION; ACCURACY; DENSITY FUNCTIONAL THEORY; ENERGY; INORGANIC CHEMISTRY; MATHEMATICAL ANALYSIS; MATHEMATICAL COMPUTING; PRIORITY JOURNAL; REVIEW; SPECTROSCOPY; WAVEFUNCTION AB INITIO METHOD;

CHEMISTRY, BIOINORGANIC; COMPUTER SIMULATION; COORDINATION COMPLEXES; COPPER; MODELS, MOLECULAR; OXYGEN; QUANTUM THEORY; TRANSITION ELEMENTS;

EID: 80051548928 PISSN: 09498257 EISSN: 14321327 Source Type: Journal
DOI: 10.1007/s00775-011-0787-6 Document Type: Review

Times cited : (48)

References (64)

1
- 60649102619
- 10.1016/j.ccr.2008.05.014 1:CAS:528:DC%2BD1MXisFSks74%3D
- F Neese 2009 Coord Chem Rev 253 526 563 10.1016/j.ccr.2008.05.014 1:CAS:528:DC%2BD1MXisFSks74%3D
- (2009) Coord Chem Rev , vol.253 , pp. 526-563
- Neese, F.¹

2
- 84962449543
- A critical evaluation of DFT, including time-dependent DFT, applied to bioinorganic chemistry
- DOI 10.1007/s00775-006-0138-1
- F Neese 2006 J Biol Inorg Chem 11 702 711 16821037 10.1007/s00775-006- 0138-1 1:CAS:528:DC%2BD28Xnt1aisbY%3D (Pubitemid 44100465)
- (2006) Journal of Biological Inorganic Chemistry , vol.11 , Issue.6 , pp. 702-711
- Neese, F.¹

3
- 80051551142
- Karton A, Rabinovich E, Martin JML, Ruscic B (2006) J Chem Phys 125
- (2006) J Chem Phys , vol.125
- Karton, A.¹ Rabinovich, E.² Jml, M.³ Ruscic, B.⁴

4
- 77955568507
- 10.1021/ct100199k 1:CAS:528:DC%2BC3cXot1GisLk%3D
- S Kossmann F Neese 2010 J Chem Theory Comput 6 2325 2338 10.1021/ct100199k 1:CAS:528:DC%2BC3cXot1GisLk%3D
- (2010) J Chem Theory Comput , vol.6 , pp. 2325-2338
- Kossmann, S.¹ Neese, F.²

5
- 58149236843
- Bühl M, Reimann C, Pantazis DA, Bredow T, Neese F (2008) J Chem Theory Comput 4:1449-1459
- (2008) J Chem Theory Comput , vol.4 , pp. 1449-1459
- Bühl M, R.¹

6
- 77951680464
- 10.1063/1.3382344
- S Grimme J Antony S Ehrlich H Krieg 2010 J Chem Phys 132 19 10.1063/1.3382344
- (2010) J Chem Phys , vol.132 , pp. 19
- Grimme, S.¹ Antony, J.² Ehrlich, S.³ Krieg, H.⁴

7
- 33847207462
- 17315059 10.1039/b615319b 1:CAS:528:DC%2BD2sXhvFSlsr0%3D
- S Grimme J Antony T Schwabe C Mück-Lichtenfeld 2007 Org Biomol Chem 5 741 758 17315059 10.1039/b615319b 1:CAS:528:DC%2BD2sXhvFSlsr0%3D
- (2007) Org Biomol Chem , vol.5 , pp. 741-758
- Grimme, S.¹ Antony, J.² Schwabe, T.³ Mück-Lichtenfeld, C.⁴

8
- 77956632873
- 10.1021/ct100213e 1:CAS:528:DC%2BC3cXntF2jtbc%3D
- PEM Siegbahn MRA Blomberg SL Chen 2010 J Chem Theory Comput 6 2040 2044 10.1021/ct100213e 1:CAS:528:DC%2BC3cXntF2jtbc%3D
- (2010) J Chem Theory Comput , vol.6 , pp. 2040-2044
- Siegbahn, P.E.M.¹ Blomberg, M.R.A.² Chen, S.L.³

9
- 36449006464
- 10.1063/1.469202 1:CAS:528:DyaK2MXjtVSqu7g%3D
- LA Eriksson LGM Pettersson PEM Siegbahn U Wahlgren 1995 J Chem Phys 102 872 878 10.1063/1.469202 1:CAS:528:DyaK2MXjtVSqu7g%3D
- (1995) J Chem Phys , vol.102 , pp. 872-878
- Eriksson, L.A.¹ Pettersson, L.G.M.² Siegbahn, P.E.M.³ Wahlgren, U.⁴

10
- 21344458504
- In: Prigogine I, Rice SA (eds)
- Siegbahn PEM (1996) In: Prigogine I, Rice SA (eds) Advances in chemical physics, vol 93, pp 333-387
- (1996) Advances in Chemical Physics , vol.93 , pp. 333-387
- Pem, S.¹

11
- 0001181339
- 15012412 10.1146/annurev.physchem.50.1.221 1:CAS:528: DC%2BD3cXktlSisQ%3D%3D
- PEM Siegbahn MRA Blomberg 1999 Annu Rev Phys Chem 50 221 249 15012412 10.1146/annurev.physchem.50.1.221 1:CAS:528:DC%2BD3cXktlSisQ%3D%3D
- (1999) Annu Rev Phys Chem , vol.50 , pp. 221-249
- Siegbahn, P.E.M.¹ Blomberg, M.R.A.²

12
- 60649102619
- 10.1016/j.ccr.2008.05.014 1:CAS:528:DC%2BD1MXisFSks74%3D
- F Neese 2009 Coord Chem Rev 253 526 563 10.1016/j.ccr.2008.05.014 1:CAS:528:DC%2BD1MXisFSks74%3D
- (2009) Coord Chem Rev , vol.253 , pp. 526-563
- Neese, F.¹

13
- 70350381565
- 19848425 10.1021/jp9028535 1:CAS:528:DC%2BD1MXotF2rtrg%3D
- J Gauss M Kallay F Neese 2009 J Phys Chem A 113 11541 11549 19848425 10.1021/jp9028535 1:CAS:528:DC%2BD1MXotF2rtrg%3D
- (2009) J Phys Chem A , vol.113 , pp. 11541-11549
- Gauss, J.¹ Kallay, M.² Neese, F.³

14
- 77953154132
- 20469875 10.1021/jp103098r 1:CAS:528:DC%2BC3cXmtVymt7w%3D
- S Vancoillie J Chalupsky U Ryde EI Solomon K Pierloot F Neese L Rulisek 2010 J Phys Chem B 114 7692 7702 20469875 10.1021/jp103098r 1:CAS:528: DC%2BC3cXmtVymt7w%3D
- (2010) J Phys Chem B , vol.114 , pp. 7692-7702
- Vancoillie, S.¹ Chalupsky, J.² Ryde, U.³ Solomon, E.I.⁴ Pierloot, K.⁵ Neese, F.⁶ Rulisek, L.⁷

15
- 66349138729
- 19413285 10.1021/jp900822v 1:CAS:528:DC%2BD1MXltlKlu7k%3D
- S Vancoillie L Rulisek F Neese K Pierloot 2009 J Phys Chem A 113 6149 6157 19413285 10.1021/jp900822v 1:CAS:528:DC%2BD1MXltlKlu7k%3D
- (2009) J Phys Chem A , vol.113 , pp. 6149-6157
- Vancoillie, S.¹ Rulisek, L.² Neese, F.³ Pierloot, K.⁴

16
- 0003622711
- In: Roos BO (ed) Springer, Berlin
- Taylor PR (1992) In: Roos BO (ed) Lecture notes in quantum chemistry, vol 58. Springer, Berlin
- (1992) Lecture Notes in Quantum Chemistry , vol.58
- Taylor, P.R.¹

17
- 0032948388
- 10.1021/ar960091y 1:CAS:528:DyaK1cXnt1Cmtbo%3D
- BO Roos 1999 Acc Chem Res 32 137 144 10.1021/ar960091y 1:CAS:528:DyaK1cXnt1Cmtbo%3D
- (1999) Acc Chem Res , vol.32 , pp. 137-144
- Roos, B.O.¹

18
- 0001523580
- 1:CAS:528:DyaK2sXhtVGmu70%3D
- BO Roos K Andersson MP Fulscher L SerranoAndres K Pierloot M Merchan V Molina 1996 J Mol Struct Theochem 388 257 276 1:CAS:528:DyaK2sXhtVGmu70%3D
- (1996) J Mol Struct Theochem , vol.388 , pp. 257-276
- Roos, B.O.¹ Andersson, K.² Fulscher, M.P.³ Serranoandres, L.⁴ Pierloot, K.⁵ Merchan, M.⁶ Molina, V.⁷

19
- 49149090180
- In: Prigogine I, Rice SA (eds)
- Roos BO, Andersson K, Fulscher MP, Malmqvist PA, SerranoAndres L, Pierloot K, Merchan M (1996) In: Prigogine I, Rice SA (eds) Advances in chemical physics, vol 93, pp 219-331
- (1996) Advances in Chemical Physics , vol.93 , pp. 219-331
- Roos, B.O.¹ Andersson, K.² Fulscher, M.P.³ Malmqvist, P.A.⁴ Serranoandres, L.⁵ Pierloot, K.⁶ Merchan, M.⁷

20
- 0037159973
- 10.1063/1.1515317 1:CAS:528:DC%2BD38Xos1SnsLk%3D
- C Angeli R Cimiraglia JP Malrieu 2002 J Chem Phys 117 9138 9153 10.1063/1.1515317 1:CAS:528:DC%2BD38Xos1SnsLk%3D
- (2002) J Chem Phys , vol.117 , pp. 9138-9153
- Angeli, C.¹ Cimiraglia, R.² Malrieu, J.P.³

21
- 77957293258
- 20828179 10.1021/jp107823s 1:CAS:528:DC%2BC3cXhtFelsb7I
- C Duboc D Ganyushin K Sivalingam MN Collomb F Neese 2010 J Phys Chem A 114 10750 10758 20828179 10.1021/jp107823s 1:CAS:528:DC%2BC3cXhtFelsb7I
- (2010) J Phys Chem A , vol.114 , pp. 10750-10758
- Duboc, C.¹ Ganyushin, D.² Sivalingam, K.³ Collomb, M.N.⁴ Neese, F.⁵

22
- 21144475961
- 10.1016/0301-0104(93)80104-H 1:CAS:528:DyaK3sXisVWhu7s%3D
- J Miralles O Castell R Caballol JP Malrieu 1993 Chem Phys 172 33 43 10.1016/0301-0104(93)80104-H 1:CAS:528:DyaK3sXisVWhu7s%3D
- (1993) Chem Phys , vol.172 , pp. 33-43
- Miralles, J.¹ Castell, O.² Caballol, R.³ Malrieu, J.P.⁴

23
- 0344667545
- 10.1063/1.1615956 1:CAS:528:DC%2BD3sXosVCltLc%3D
- FJ Neese 2003 J Chem Phys 119 9428 9443 10.1063/1.1615956 1:CAS:528:DC%2BD3sXosVCltLc%3D
- (2003) J Chem Phys , vol.119 , pp. 9428-9443
- Neese, F.J.¹

24
- 0037618360
- Low-order scaling local electron correlation methods. IV. Linear scaling local coupled-cluster (LCCSD)
- DOI 10.1063/1.1330207
- M Schütz HJ Werner 2001 J Chem Phys 114 661 681 10.1063/1.1330207 (Pubitemid 32138502)
- (2001) Journal of Chemical Physics , vol.114 , Issue.2 , pp. 661-681
- Schutz, M.¹ Werner, H.-J.²

25
- 0038251898
- 10.1016/S0009-2614(00)00066-X
- M Schütz H Werner 2000 J Chem Phys Lett 318 370 378 10.1016/S0009-2614(00)00066-X
- (2000) J Chem Phys Lett , vol.318 , pp. 370-378
- Schütz, M.¹ Werner, H.²

26
- 0001260286
- 10.1063/1.471289 1:CAS:528:DyaK28XisVertLk%3D
- C Hampel HJ Werner 1996 J Chem Phys 104 6286 6297 10.1063/1.471289 1:CAS:528:DyaK28XisVertLk%3D
- (1996) J Chem Phys , vol.104 , pp. 6286-6297
- Hampel, C.¹ Werner, H.J.²

27
- 63149140829
- 10.1063/1.3086717
- F Neese F Wennmohs A Hansen 2009 J Chem Phys 130 18 10.1063/1.3086717
- (2009) J Chem Phys , vol.130 , pp. 18
- Neese, F.¹ Wennmohs, F.² Hansen, A.³

28
- 69149084085
- 10.1063/1.3173827
- F Neese A Hansen DG Liakos 2009 J Chem Phys 131 15 10.1063/1.3173827
- (2009) J Chem Phys , vol.131 , pp. 15
- Neese, F.¹ Hansen, A.² Liakos, D.G.³

29
- 0002342415
- 10.1016/0009-2614(85)85003-X 1:CAS:528:DyaL2MXosVGqtQ%3D%3D
- S Saebo P Pulay 1985 Chem Phys Lett 113 13 18 10.1016/0009-2614(85)85003- X 1:CAS:528:DyaL2MXosVGqtQ%3D%3D
- (1985) Chem Phys Lett , vol.113 , pp. 13-18
- Saebo, S.¹ Pulay, P.²

30
- 0001701339
- 10.1016/0009-2614(83)80703-9 1:CAS:528:DyaL3sXls1Chsro%3D
- P Pulay 1983 Chem Phys Lett 100 151 154 10.1016/0009-2614(83)80703-9 1:CAS:528:DyaL3sXls1Chsro%3D
- (1983) Chem Phys Lett , vol.100 , pp. 151-154
- Pulay, P.¹

31
- 0004067957
- In: Schaefer HF III (ed) Plenum Press, New York
- Meyer W (1977) In: Schaefer HF III (ed) Methods of electronic structure theory. Plenum Press, New York
- (1977) Methods of Electronic Structure Theory
- Meyer, W.¹

32
- 77949881245
- 20095751 10.1063/1.3280164
- JM Dieterich HJ Werner RA Mata S Metz W Thiel 2010 J Chem Phys 132 035101 20095751 10.1063/1.3280164
- (2010) J Chem Phys , vol.132 , pp. 035101
- Dieterich, J.M.¹ Werner, H.J.² Mata, R.A.³ Metz, S.⁴ Thiel, W.⁵

33
- 77957946852
- 10.1021/ct100337m 1:CAS:528:DC%2BC3cXhtFGhtr%2FO
- A Anoop W Thiel F Neese 2010 J Chem Theory Comput 6 3137 3144 10.1021/ct100337m 1:CAS:528:DC%2BC3cXhtFGhtr%2FO
- (2010) J Chem Theory Comput , vol.6 , pp. 3137-3144
- Anoop, A.¹ Thiel, W.² Neese, F.³

34
- 79959832868
- Aquilante F, Pedersen TB, Lindh R, Roos BO, De Meras AS, Koch H (2008) J Chem Phys 129
- (2008) J Chem Phys , pp. 129
- Aquilante, F.¹ Pedersen, T.B.² Lindh, R.³ Roos, B.O.⁴ De Meras, A.S.⁵ Koch, H.⁶

35
- 0038341010
- 10.1063/1.1578621 1:CAS:528:DC%2BD3sXjvVGrt74%3D
- H Koch A Snachez de Meras TB Pedersen 2003 J Chem Phys 118 9481 9484 10.1063/1.1578621 1:CAS:528:DC%2BD3sXjvVGrt74%3D
- (2003) J Chem Phys , vol.118 , pp. 9481-9484
- Koch, H.¹ Snachez De Meras, A.² Pedersen, T.B.³

36
- 59349105675
- 10.1016/j.chemphys.2008.10.036 1:CAS:528:DC%2BD1MXhs1eru7g%3D
- F Neese F Wennmohs A Hansen U Becker 2009 Chem Phys 356 98 109 10.1016/j.chemphys.2008.10.036 1:CAS:528:DC%2BD1MXhs1eru7g%3D
- (2009) Chem Phys , vol.356 , pp. 98-109
- Neese, F.¹ Wennmohs, F.² Hansen, A.³ Becker, U.⁴

37
- 26244461462
- Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
- DOI 10.1039/b508541a
- F Weigend R Ahlrichs 2005 Phys Chem Chem Phys 7 3297 3305 16240044 10.1039/b508541a 1:CAS:528:DC%2BD2MXpsFWgu7o%3D (Pubitemid 41412231)
- (2005) Physical Chemistry Chemical Physics , vol.7 , Issue.18 , pp. 3297-3305
- Weigend, F.¹ Ahlrichs, R.²

38
- 33746614482
- 10.1063/1.456153 1:CAS:528:DyaL1MXksVGmtrk%3D
- TH Dunning 1989 J Chem Phys 90 1007 1023 10.1063/1.456153 1:CAS:528:DyaL1MXksVGmtrk%3D
- (1989) J Chem Phys , vol.90 , pp. 1007-1023
- Dunning, T.H.¹

39
- 33746614482
- 10.1063/1.456153 1:CAS:528:DyaL1MXksVGmtrk%3D
- JTH Dunning 1989 J Chem Phys 90 1007 10.1063/1.456153 1:CAS:528:DyaL1MXksVGmtrk%3D
- (1989) J Chem Phys , vol.90 , pp. 1007
- Dunning, J.T.H.¹

40
- 33746614482
- 10.1063/1.456153
- JTH Dunning 1980 J Chem Phys 90 1007 10.1063/1.456153
- (1980) J Chem Phys , vol.90 , pp. 1007
- Dunning, J.T.H.¹

41
- 80051549437
- Pierloot K, Vancoillie S (2006) J Chem Phys 125
- (2006) J Chem Phys , pp. 125
- Pierloot, K.¹ Vancoillie, S.²

42
- 75649093764
- 20050628 10.1021/ic902365a 1:CAS:528:DC%2BC3cXhtFOhuw%3D%3D
- SF Ye F Neese 2010 Inorg Chem 49 772 774 20050628 10.1021/ic902365a 1:CAS:528:DC%2BC3cXhtFOhuw%3D%3D
- (2010) Inorg Chem , vol.49 , pp. 772-774
- Ye, S.F.¹ Neese, F.²

43
- 0032502389
- 10.1016/S0009-2614(98)00111-0 1:CAS:528:DyaK1cXitVGqsLo%3D
- A Halkier T Helgaker P Jorgensen W Klopper H Koch J Olsen AK Wilson 1998 Chem Phys Lett 286 243 252 10.1016/S0009-2614(98)00111-0 1:CAS:528: DyaK1cXitVGqsLo%3D
- (1998) Chem Phys Lett , vol.286 , pp. 243-252
- Halkier, A.¹ Helgaker, T.² Jorgensen, P.³ Klopper, W.⁴ Koch, H.⁵ Olsen, J.⁶ Wilson, A.K.⁷

44
- 78651352992
- Figgen D, Peterson KA, Dolg M, Stoll H (2009) J Chem Phys 130
- (2009) J Chem Phys , pp. 130
- Figgen, D.¹ Peterson, K.A.² Dolg, M.³ Stoll, H.⁴

45
- 79959832868
- Peterson KA, Figgen D, Dolg M, Stoll H (2007) J Chem Phys 126
- (2007) J Chem Phys , pp. 126
- Peterson, K.A.¹ Figgen, D.² Dolg, M.³ Stoll, H.⁴

46
- 24144464461
- Systematically convergent basis sets for transition metals. I. All-electron correlation consistent basis sets for the 3d elements Sc-Zn
- DOI 10.1063/1.1998907, 064107
- NB Balabanov KA Peterson 2005 J Chem Phys 123 064107 10.1063/1.1998907 (Pubitemid 41235438)
- (2005) Journal of Chemical Physics , vol.123 , Issue.6 , pp. 1-15
- Balabanov, N.B.¹ Peterson, K.A.²

47
- 56049122242
- 10.1080/00268970802258591 1:CAS:528:DC%2BD1cXhtlKmt7vF
- T Helgaker W Klopper DP Tew 2008 Mol Phys 106 2107 2143 10.1080/00268970802258591 1:CAS:528:DC%2BD1cXhtlKmt7vF
- (2008) Mol Phys , vol.106 , pp. 2107-2143
- Helgaker, T.¹ Klopper, W.² Tew, D.P.³

48
- 59949093518
- TB Adler H-J Werner FRJ Manby 2009 Chem Phys 130 054106
- (2009) Chem Phys , vol.130 , pp. 054106
- Adler, T.B.¹ Werner, H.-J.² Manby, F.R.J.³

49
- 51749086602
- 19044900 10.1063/1.2982419
- H-J Werner 2008 J Chem Phys 129 101103 19044900 10.1063/1.2982419
- (2008) J Chem Phys , vol.129 , pp. 101103
- Werner, H.-J.¹

50
- 77956638724
- 20738087 10.1021/ja101877a 1:CAS:528:DC%2BC3cXhtVOgu7nE
- T Borowski H Noack M Radoń K Zych PEM Siegbahn 2010 J Am Chem Soc 132 12887 12898 20738087 10.1021/ja101877a 1:CAS:528:DC%2BC3cXhtVOgu7nE
- (2010) J Am Chem Soc , vol.132 , pp. 12887-12898
- Borowski, T.¹ Noack, H.² Radoń, M.³ Zych, K.⁴ Siegbahn, P.E.M.⁵

51
- 0003949945
- Cundari TR (ed) Dekker, New York
- Pierloot K (2000) In: Cundari TR (ed) Computational organometallic chemistry. Dekker, New York
- (2000) Computational Organometallic Chemistry
- Pierloot, K.¹

52
- 77950956166
- 10.1080/01442351003620540 1:CAS:528:DC%2BC3cXkslOitrc%3D
- E Neuscamman T Yanai GKL Chan 2010 Int Rev Phys Chem 29 231 271 10.1080/01442351003620540 1:CAS:528:DC%2BC3cXkslOitrc%3D
- (2010) Int Rev Phys Chem , vol.29 , pp. 231-271
- Neuscamman, E.¹ Yanai, T.² Chan, G.K.L.³

53
- 73349115590
- 10.1021/ct900090f 1:CAS:528:DC%2BD1MXpslaiu7o%3D
- DA Pantazis F Neese 2009 J Chem Theory Comput 5 2229 2238 10.1021/ct900090f 1:CAS:528:DC%2BD1MXpslaiu7o%3D
- (2009) J Chem Theory Comput , vol.5 , pp. 2229-2238
- Pantazis, D.A.¹ Neese, F.²

54
- 56749129924
- 10.1021/ct800047t 1:CAS:528:DC%2BD1cXlslOisrw%3D
- DA Pantazis XY Chen CR Landis F Neese 2008 J Chem Theory Comput 4 908 919 10.1021/ct800047t 1:CAS:528:DC%2BD1cXlslOisrw%3D
- (2008) J Chem Theory Comput , vol.4 , pp. 908-919
- Pantazis, D.A.¹ Chen, X.Y.² Landis, C.R.³ Neese, F.⁴

55
- 60649114324
- 10.1016/j.ccr.2007.11.018 1:CAS:528:DC%2BD1MXisFSksLw%3D
- BF Gherman CJ Cramer 2009 Coord Chem Rev 253 723 753 10.1016/j.ccr.2007. 11.018 1:CAS:528:DC%2BD1MXisFSksLw%3D
- (2009) Coord Chem Rev , vol.253 , pp. 723-753
- Gherman, B.F.¹ Cramer, C.J.²

56
- 0030804536
- 2] core: Direct experimental evidence for the presence of Cu(III)
- DOI 10.1021/ja9717673
- JL DuBois P Mukherjee AM Collier JM Mayer EI Solomon B Hedman TDP Stack KO Hodgson 1997 J Am Chem Soc 119 8578 8579 10.1021/ja9717673 1:CAS:528:DyaK2sXls1Gjtbw%3D (Pubitemid 27404590)
- (1997) Journal of the American Chemical Society , vol.119 , Issue.36 , pp. 8578-8579
- DuBois, J.L.¹ Mukherjee, P.² Colier, A.M.³ Mayer, J.M.⁴ Solomon, E.I.⁵ Hedman, B.⁶ Stack, T.D.P.⁷ Hodgson, K.O.⁸

57
- 1542304579
- 14871148 10.1021/cr020632z 1:CAS:528:DC%2BD2cXnvFWisA%3D%3D
- LM Mirica X Ottenwaelder TDP Stack 2004 Chem Rev 104 1013 1046 14871148 10.1021/cr020632z 1:CAS:528:DC%2BD2cXnvFWisA%3D%3D
- (2004) Chem Rev , vol.104 , pp. 1013-1046
- Mirica, L.M.¹ Ottenwaelder, X.² Stack, T.D.P.³

58
- 0038171471
- 12764603 1:CAS:528:DC%2BD3sXjvFCksr0%3D
- PEM Siegbahn 2003 J Biol Inorg Chem 8 577 585 12764603 1:CAS:528:DC%2BD3sXjvFCksr0%3D
- (2003) J Biol Inorg Chem , vol.8 , pp. 577-585
- Siegbahn, P.E.M.¹

59
- 0035965697
- 2(III,III) state an intermediate in tyrosinase? [12]
- DOI 10.1021/ja010829t
- PEM Siegbahn M Wirstam 2001 J Am Chem Soc 123 11819 11820 11716748 10.1021/ja010829t 1:CAS:528:DC%2BD3MXnvFGmtb8%3D (Pubitemid 33121811)
- (2001) Journal of the American Chemical Society , vol.123 , Issue.47 , pp. 11819-11820
- Siegbahn, P.E.M.¹ Wirstam, M.²

60
- 33750391653
- 2 models
- DOI 10.1021/jp064232h
- CJ Cramer A Kinal M Wloch P Piecuch L Gagliardi 2006 J Phys Chem A 110 11557 11568 17020270 10.1021/jp064232h 1:CAS:528:DC%2BD28XpsFajsb8%3D (Pubitemid 44641858)
- (2006) Journal of Physical Chemistry A , vol.110 , Issue.40 , pp. 11557-11568
- Cramer, C.J.¹ Kinal, A.² Wloch, M.³ Piecuch, P.⁴ Gagliardi, L.⁵

61
- 33644804094
- 2 torture track: Mechanistic implications for oxytyrosinase and small-molecule analogues
- DOI 10.1021/jp056791e
- CJ Cramer M Wloch P Piecuch C Puzzarini L Gagliardi 2006 J Phys Chem A 110 1991 2004 16451035 10.1021/jp056791e 1:CAS:528:DC%2BD28Xht1SjtA%3D%3D (Pubitemid 43348446)
- (2006) Journal of Physical Chemistry A , vol.110 , Issue.5 , pp. 1991-2004
- Cramer, C.J.¹ Wloch, M.² Piecuch, P.³ Puzzarini, C.⁴ Gagliardi, L.⁵

62
- 67649540404
- Olah J, Harvey JN (2009) J Phys Chem A 113:7338-7345
- (2009) J Phys Chem A , vol.113 , pp. 7338-7345
- Olah, J.¹ Harvey, J.N.²

63
- 0004279489
- Jensen P, Bunker PR (eds) Wiley, New York
- Hess BA, Marian CM (2000) In: Jensen P, Bunker PR (eds) Computational molecular spectroscopy. Wiley, New York
- (2000) Computational Molecular Spectroscopy
- Hess, B.A.¹ Marian, C.M.²

64
- 79955903984
- doi: 10.1021/ct1006949
- Liakos DG, Neese FN (2011) J Chem Theory Comput. doi: 10.1021/ct1006949
- (2011) J Chem Theory Comput
- Liakos, D.G.¹ Neese, F.N.²

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.