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Journal of Chemical Theory and Computation

Volumn 6, Issue 2, 2010, Pages 569-575

Magnetostructural dynamics from hubbard-U corrected spin-projection: [2Fe-2S] complex in ferredoxin

(4) Nair, Nisanth N a,b Ribas Arino, Jordi a Staemmler, Volker a Marx, Ominik a

a RUHR UNIVERSITY BOCHUM (Germany)

b INDIAN INSTITUTE OF TECHNOLOGY KANPUR (India)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 77950099997 PISSN: 15499618 EISSN: 15499626 Source Type: Journal
DOI: 10.1021/ct900547w Document Type: Article

Times cited : (19)

References (67)

1
- 0003587138
- Reidel: Dordrecht
- Willett, R. D.; Gatteschi, D.; Kahn, O. Magneto-Structural Correlations in Exchange Coupled Systems; Reidel: Dordrecht, 1985; pp 1-632.
- (1985) Magneto-Structural Correlations in Exchange Coupled Systems , pp. 1-632
- Willett, R.D.¹ Gatteschi, D.² Kahn, O.³

2
- 33746998342
- Pickett, W. E. Rev. Mod. Phys. 1989, 61, 433-512.
- (1989) Rev. Mod. Phys. , vol.61 , pp. 433-512
- Pickett, W.E.¹

3
- 77950144687
- Ribas gispert
- Wiley-VCH: Weinheim
- Ribas Gispert, J. Coordination Chemistry; Wiley-VCH: Weinheim, 2008; pp 295-338.
- (2008) J. Coordination Chemistry , pp. 295-338

4
- 0030868605
- Beinert, H.; Holm, R. H.; Münck, E. Science 1997, 277, 653-659.
- (1997) Science , vol.277 , pp. 653-659
- Beinert, H.¹ Holm, R.H.² Münck, E.³

5
- 0028070391
- Gatteschi, D.; Caneschi, A.; Pardi, L.; Sessoli, R. Science 1994, 265, 1054-1058.
- (1994) Science , vol.265 , pp. 1054-1058
- Gatteschi, D.¹ Caneschi, A.² Pardi, L.³ Sessoli, R.⁴

6
- 0033515812
- Wernsdorfer, W.; Sessoli, R. Science 1999, 284, 133-135.
- (1999) Science , vol.284 , pp. 133-135
- Wernsdorfer, W.¹ Sessoli, R.²

7
- 33847400026
- Mandal, S.; Green, M. A.; Pati, S. K.; Natarajan, S. J. Mater. Chem. 2007, 17, 980-985.
- (2007) J. Mater. Chem. , vol.17 , pp. 980-985
- Mandal, S.¹ Green, M.A.² Pati, S.K.³ Natarajan, S.⁴

8
- 34548161333
- Schnelzer, L.; Waldmann, O.; Horvatic, M.; Ochsenbein, S. T.; Kraemer, S.; Berthier, C.; Guedel, H. U.; Pilawa, B. Phys. Rev. Lett. 2007, 99, 087201.
- (2007) Phys. Rev. Lett. , vol.99 , pp. 087201
- Schnelzer, L.¹ Waldmann, O.² Horvatic, M.³ Ochsenbein, S.T.⁴ Kraemer, S.⁵ Berthier, C.⁶ Guedel, H.U.⁷ Pilawa, B.⁸

9
- 0038670302
- Rees, D. C.; Howard, J. B. Science 2003, 300, 929-931.
- (2003) Science , vol.300 , pp. 929-931
- Rees, D.C.¹ Howard, J.B.²

10
- 33751256876
- Howard, J. B.; Rees, D. C. Proc. Natl. Acad. Sci. U.S.A. 2006, 103, 17088-17093.
- (2006) Proc. Natl. Acad. Sci. U.S.A. , vol.103 , pp. 17088-17093
- Howard, J.B.¹ Rees, D.C.²

11
- 70349959644
- Pati, S. K.; Mallajosyula, S. S. Angew. Chem., Int. Ed. 2009, 48, 4977-4981.
- (2009) Angew. Chem., Int. Ed. , vol.48 , pp. 4977-4981
- Pati . S, K.¹ Mallajosyula . S, S.²

12
- 84967333803
- Exact and approximate theoretical techniques for quantum magnetism in low dimensions
- Miller, J. S., Drillon, M., Eds.; Wiley-VCH Verlag GmbH & Co.: KGaA Weinheim, Germany
- Pati, S. K.; Ramasesha, S.; Sen, D. Exact and Approximate Theoretical Techniques for Quantum Magnetism in Low Dimensions. In Magnetism: Molecules to Materials IV; Miller, J. S., Drillon, M., Eds.; Wiley-VCH Verlag GmbH & Co.: KGaA Weinheim, Germany, 2002; pp 119-171.
- (2002) Magnetism: Molecules to Materials IV , pp. 119-171
- Pati, S.K.¹ Ramasesha, S.² Sen, D.³

13
- 26144450583
- Perdew, J. P.; Zunger, A. Phys. Rev. B 1981, 23, 5048-5079.
- (1981) Phys. Rev. B , vol.23 , pp. 5048-5079
- Perdew, J.P.¹ Zunger, A.²

14
- 0042106860
- Martin, R. L.; Illas, F. Phys. Rev. Lett. 1997, 79, 1539-1542.
- (1997) Phys. Rev. Lett. , vol.79 , pp. 1539-1542
- Martin, R.L.¹ Illas, F.²

15
- 0347581921
- Svane, A.; Gunnarsson, O. Phys. Rev. Lett. 1990, 65, 1148-1151.
- (1990) Phys. Rev. Lett. , vol.65 , pp. 1148-1151
- Svane, A.¹ Gunnarsson, O.²

16
- 27144538815
- Filippetti, A.; Fiorentini, V. Phys. Rev. Lett. 2005, 95, 086405.
- (2005) Phys. Rev. Lett. , vol.95 , pp. 086405
- Filippetti, A.¹ Fiorentini, V.²

17
- 34547143652
- Akande, A.; Sanvito, S. J. Chem. Phys. 2007, 127, 034112.
- (2007) J. Chem. Phys. , vol.127 , pp. 034112
- Akande, A.¹ Sanvito, S.²

18
- 56349104533
- Rivero, P.; de P. R. Moreira, I.; Illas, F.; Scuseria, G. E. J. Chem. Phys. 2008, 129, 184110.
- (2008) J. Chem. Phys. , vol.129 , pp. 184110
- Rivero, P.¹ De, P.R.² Moreira, I.³ Illas, F.⁴ Scuseria, G.E.⁵

19
- 8444247218
- Kudin, K. N.; Scuseria, G. E.; Martin, R. L. Phys. Rev. Lett. 2002, 89, 266402.
- (2002) Phys. Rev. Lett. , vol.89 , pp. 266402
- Kudin, K.N.¹ Scuseria, G.E.² Martin, R.L.³

20
- 33747157914
- Herrmann, C.; Yu, L.; Reiher, M. J. Comput. Chem. 2006, 27, 1223-1239.
- (2006) J. Comput. Chem. , vol.27 , pp. 1223-1239
- Herrmann, C.¹ Yu, L.² Reiher, M.³

21
- 4243072904
- Dederichs, P. H.; Blügel, S.; Zeller, R.; Akai, H. Phys. Rev. Lett. 1984, 53, 2512-2515.
- (1984) Phys. Rev. Lett. , vol.53 , pp. 2512-2515
- Dederichs, P.H.¹ Blügel, S.² Zeller, R.³ Akai, H.⁴

22
- 27144553173
- Wu, Q.; Van Voorhis, T. Phys. Rev. A 2005, 72, 024502.
- (2005) Phys. Rev. A , vol.72 , pp. 024502
- Wu, Q.¹ Van Voorhis, T.²

23
- 18144407646
- Behler, J.; Delley, B.; Lorenz, S.; Reuter, K.; Scheffler, M. Phys. Rev. Lett. 2005, 94, 036104.
- (2005) Phys. Rev. Lett. , vol.94 , pp. 036104
- Behler, J.¹ Delley, B.² Lorenz, S.³ Reuter, K.⁴ Scheffler, M.⁵

24
- 30744440044
- 024103-1-9
- Rudra, I.; Wu, Q.; Van Voorhis, T. J. Chem. Phys. 2006, 124, 024103-1-9.
- (2006) J. Chem. Phys. , vol.124
- Rudra, I.¹ Wu, Q.² Van Voorhis, T.³

25
- 33745928157
- Sit, P. H.-L.; Cococcioni, M.; Marzari, N. Phys. Rev. Lett. 2006, 97, 028303.
- (2006) Phys. Rev. Lett. , vol.97 , pp. 028303
- Sit, P.H.-L.¹ Cococcioni, M.² Marzari, N.³

26
- 52349106386
- Schmidt, J. R.; Shenvi, N.; Tully, J. C. J. Chem. Phys. 2008, 129, 114110.
- (2008) J. Chem. Phys. , vol.129 , pp. 114110
- Schmidt, J.R.¹ Shenvi, N.² Tully, J.C.³

27
- 0001437693
- Anisimov, V. I.; Zaanen, J.; Andersen, O. K. Phys. Rev. B 1991, 44, 943-954.
- (1991) Phys. Rev. B , vol.44 , pp. 943-954
- Anisimov, V.I.¹ Zaanen, J.² Andersen, O.K.³

28
- 35949006498
- Liechtenstein, A. I.; Anisimov, V. I.; Zaanen, J. Phys. Rev. B 1995, 52, R5467-R5470.
- (1995) Phys. Rev. B , vol.52
- Liechtenstein, A.I.¹ Anisimov, V.I.² Zaanen, J.³

29
- 33748334301
- Kulik, H. J.; Cococcioni, M.; Scherlis, D. A.; Marzari, N. Phys. Rev. Lett. 2006, 97, 103001.
- (2006) Phys. Rev. Lett. , vol.97 , pp. 103001
- Kulik, H.J.¹ Cococcioni, M.² Scherlis, D.A.³ Marzari, N.⁴

30
- 15444366598
- Cococcioni, M.; de Gironcoli, S. Phys. Rev. B 2005, 71, 035105.
- (2005) Phys. Rev. B , vol.71 , pp. 035105
- Cococcioni, M.¹ De Gironcoli, S.²

31
- 34547486529
- Sit, P. H.-L.; Cococcioni, M.; Marzari, N. J. Electroanal. Chem. 2007, 607, 107-112.
- (2007) J. Electroanal. Chem. , vol.607 , pp. 107-112
- Sit, P.H.-L.¹ Cococcioni, M.² Marzari, N.³

32
- 34547372841
- Scherlis, D. A.; Cococcioni, M.; Sit, P. H.-L.; Marzari, N. J. Phys. Chem. B 2007, 111, 7384-7391.
- (2007) J. Phys. Chem. B , vol.111 , pp. 7384-7391
- Scherlis, D.A.¹ Cococcioni, M.² Sit, P.H.-L.³ Marzari, N.⁴

33
- 53449102306
- Kulik, H. J.; Marzari, N. J. Chem. Phys. 2008, 129, 134314.
- (2008) J. Chem. Phys. , vol.129 , pp. 134314
- Kulik, H.J.¹ Marzari, N.²

34
- 36749108838
- Noodleman, L. J. Chem. Phys. 1981, 74, 5737-5743.
- (1981) J. Chem. Phys. , vol.74 , pp. 5737-5743
- Noodleman, L.¹

35
- 0029467008
- Noodleman, L.; Peng, C. Y.; Case, D. A.; Mouesca, J.-M. Coord. Chem. Rev. 1995, 144, 199-244.
- (1995) Coord. Chem. Rev. , vol.144 , pp. 199-244
- Noodleman, L.¹ Peng, C.Y.² Case, D.A.³ Mouesca, J.-M.⁴

36
- 0036525703
- Noodleman, L.; Lovell, T.; Liu, T.; Himo, F.; Torres, R. A. Curr. Opin. Chem. Biol. 2002, 6, 259-273.
- (2002) Curr. Opin. Chem. Biol. , vol.6 , pp. 259-273
- Noodleman, L.¹ Lovell, T.² Liu, T.³ Himo, F.⁴ Torres, R.A.⁵

37
- 38049177493
- Schreiner, E.; Nair, N. N.; Pollet, R.; Staemmler, V.; Marx, D. Proc. Natl. Acad. Sci. U.S.A. 2007, 104, 20725-20730.
- (2007) Proc. Natl. Acad. Sci. U.S.A. , vol.104 , pp. 20725-20730
- Schreiner, E.¹ Nair, N.N.² Pollet, R.³ Staemmler, V.⁴ Marx, D.⁵

38
- 58149175776
- Nair, N. N.; Schreiner, E.; Pollet, R.; Staemmler, V.; Marx, D. J. Chem. Theory Comput. 2008, 4, 1174-1188.
- (2008) J. Chem. Theory Comput. , vol.4 , pp. 1174-1188
- Nair, N.N.¹ Schreiner, E.² Pollet, R.³ Staemmler, V.⁴ Marx, D.⁵

39
- 84925190208
- Cambridge University Press: Cambridge UK
- Marx, D.; Hutter, J. Ab Initio Molecular Dynamics: Basic Theory and Advanced Methods; Cambridge University Press: Cambridge, UK, 2009; pp 1-285.
- (2009) Ab Initio Molecular Dynamics: Basic Theory and Advanced Methods , pp. 1-285
- Marx, D.¹ Hutter, J.²

40
- 0011647760
- Wang, J.; Becke, A. D.; Smith, V. H., Jr. J. Chem. Phys. 1995, 102, 3477-3480.
- (1995) J. Chem. Phys. , vol.102 , pp. 3477-3480
- Wang, J.¹ Becke, A.D.² Smith Jr., V.H.³

41
- 3543066604
- CPMD, Version 3.11; Copyright IBM Corp., 1997-2001
- CPMD, Version 3.11; Copyright IBM Corp. 1990-2009, MPI für Festkörperforschung Stuttgart, 1997-2001.
- (1990) MPI für Festkörperforschung Stuttgart

42
- 0000323669
- Ab initio molecular dynamics: Theory and implementation
- Grotendorst, J., Ed.; John von Neumann Institute for Computing (NIC), Forschungszentrum Jülich: Germany
- Marx, D.; Hutter, J. Ab Initio Molecular Dynamics: Theory and Implementation. In Modern Methods and Algorithms of Quantum Chemistry; Grotendorst, J., Ed.; John von Neumann Institute for Computing (NIC), Forschungszentrum Jülich: Germany, 2000; Vol.3, pp 301-449.
- (2000) In Modern Methods and Algorithms of Quantum Chemistry , vol.3 , pp. 301-449
- Marx, D.¹ Hutter, J.²

43
- 4243943295
- Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865-3868.
- (1996) Phys. Rev. Lett. , vol.77 , pp. 3865-3868
- Perdew, J.P.¹ Burke, K.² Ernzerhof, M.³

44
- 4944232881
- Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1997, 78, 1396-1399.
- (1997) Phys. Rev. Lett. , vol.78 , pp. 1396-1399
- Perdew, J.P.¹ Burke, K.² Ernzerhof, M.³

45
- 20544463457
- Vanderbilt, D. Phys. Rev. B 1990, 41, 7892-7895.
- (1990) Phys. Rev. B , vol.41 , pp. 7892-7895
- Vanderbilt, D.¹

46
- 0009485123
- Martyna, G. J.; Tuckerman, M. E. J. Chem. Phys. 1999, 110, 2810-2821.
- (1999) J. Chem. Phys. , vol.110 , pp. 2810-2821
- Martyna, G.J.¹ Tuckerman, M.E.²

47
- 34547926489
- Adamo, C.; Barone, V.; Bencini, A.; Broer, R.; Filatov, M.; Harrison, N. M.; Illas, F.; Malrieu, J. P.; de P. R. Moreira, I. J. Chem. Phys. 2006, 124, 107101.
- (2006) J. Chem. Phys. , vol.124 , pp. 107101
- Adamo, C.¹ Barone, V.² Bencini, A.³ Broer, R.⁴ Filatov, M.⁵ Harrison, N.M.⁶ Illas, F.⁷ Malrieu, J.P.⁸ De, P.R.⁹ Moreira, I.¹⁰

48
- 0002210746
- Staemmler, V. Theor. Chim. Acta 1977, 45, 89-94.
- (1977) Theor. Chim. Acta , vol.45 , pp. 89-94
- Staemmler, V.¹

49
- 84990727796
- Wasilewski, J. Int. J. Quantum Chem. 1989, 36, 503-524.
- (1989) Int. J. Quantum Chem. , vol.36 , pp. 503-524
- Wasilewski, J.¹

50
- 0002623809
- Meier, U.; Staemmler, V. Theor. Chim. Acta 1989, 76, 95-111.
- (1989) Theor. Chim. Acta , vol.76 , pp. 95-111
- Meier, U.¹ Staemmler, V.²

51
- 0001541582
- Fink, R.; Staemmler, V. Theor. Chim. Acta 1993, 87, 129-145.
- (1993) Theor. Chim. Acta , vol.87 , pp. 129-145
- Fink, R.¹ Staemmler, V.²

52
- 4243170849
- Illas, F.; Casanovas, J.; García-Bach, M. A.; Caballol, R.; Castell, O. Phys. Rev. Lett. 1993, 71, 3549-3552.
- (1993) Phys. Rev. Lett. , vol.71 , pp. 3549-3552
- Illas, F.¹ Casanovas, J.² García-Bach, M.A.³ Caballol, R.⁴ Castell, O.⁵

53
- 33746029755
- Fink, K. Chem. Phys. 2006, 326, 297-307.
- (2006) Chem. Phys. , vol.326 , pp. 297-307
- Fink, K.¹

54
- 0019333386
- Petersson, L.; Cammack, R.; Rao, K. K. Biochim. Biophys. Acta 1980, 622, 18-24.
- (1980) Biochim. Biophys. Acta , vol.622 , pp. 18-24
- Petersson, L.¹ Cammack, R.² Rao, K.K.³

55
- 4243606192
- Car, R.; Parrinello, M. Phys. Rev. Lett. 1985, 55, 2471-2474.
- (1985) Phys. Rev. Lett. , vol.55 , pp. 2471-2474
- Car, R.¹ Parrinello, M.²

56
- 36449000062
- Martyna, G. J.; Klein, M. L.; Tuckerman, M. J. Chem. Phys. 1992, 97, 2635-2643.
- (1992) J. Chem. Phys. , vol.97 , pp. 2635-2643
- Martyna, G.J.¹ Klein, M.L.² Tuckerman, M.³

57
- 0033619724
- Morales, R.; Chron, M. H.; Hudry-Clergeon, G.; Petíllot, Y.; Norager, S.; Medina, M.; Frey, M. Biochemistry 1999, 38, 15764-15773.
- (1999) Biochemistry , vol.38 , pp. 15764-15773
- Morales, R.¹ Chron, M.H.² Hudry-Clergeon, G.³ Petíllot, Y.⁴ Norager, S.⁵ Medina, M.⁶ Frey, M.⁷

58
- 0029011701
- Cornell, W. D.; Cieplak, P.; Bayly, C. I.; Gould, I. R.; Merz, K. M.; Ferguson, D. M.; Spellmeyer, D. C.; Fox, T.; Caldwell, J. W.; Kollman, P. A. J. Am. Chem. Soc. 1995, 117, 5179-5197.
- (1995) J. Am. Chem. Soc. , vol.117 , pp. 5179-5197
- Cornell, W.D.¹ Cieplak, P.² Bayly, C.I.³ Gould, I.R.⁴ Merz, K.M.⁵ Ferguson, D.M.⁶ Spellmeyer, D.C.⁷ Fox, T.⁸ Caldwell, J.W.⁹ Kollman, P.A.¹⁰

59
- 33745753520
- Henkelman, G.; Arnaldsson, A.; Jónsson, H. Comput. Mater. Sci. 2006, 36, 354-360.
- (2006) Comput. Mater. Sci. , vol.36 , pp. 354-360
- Henkelman, G.¹ Arnaldsson, A.² Jónsson, H.³

60
- 0003813023
- Ph.D. Thesis, University of California, Davis, CA
- Giammona, D. A. An Examination of Conformational Flexibility in Porphyrins and Bulky-Ligand Binding in Myoglobin. Ph.D. Thesis, University of California, Davis, CA, 1994.
- (1994) An Examination of Conformational Flexibility in Porphyrins and Bulky-Ligand Binding in Myoglobin
- Giammona, D.A.¹

61
- 4644318486
- Rousseau, R.; Kleinschmidt, V.; Schmitt, U. W.; Marx, D. Angew. Chem., Int. Ed. 2004, 43, 4804-4807.
- (2004) Angew. Chem. Int. Ed. , vol.43 , pp. 4804-4807
- Rousseau, R.¹ Kleinschmidt, V.² Schmitt . U, W.³ Marx, D.⁴

62
- 34249857084
- Mathias, G.; Marx, D. Proc. Natl. Acad. Sci. U.S.A. 2007, 104, 6980-6985.
- (2007) Proc. Natl. Acad. Sci. U.S.A. , vol.104 , pp. 6980-6985
- Mathias, G.¹ Marx, D.²

63
- 0037156101
- Laio, A.; VandeVonde, J.; Rothlisberger, U. J. Chem. Phys. 2002, 116, 6941-6947.
- (2002) J. Chem. Phys. , vol.116 , pp. 6941-6947
- Laio, A.¹ Vandevonde, J.² Rothlisberger, U.³

64
- 0346392213
- Electronic structure calculations: Density functional methods for spin polarization, charge transfer, and solvent effects in transition metal complexes
- ACS Symposium Series; Solomon, E. I., Hodgson, K. O., Eds.; American Chemical Society: Washington, DC
- Li, J.; Noodleman, L. Electronic Structure Calculations: Density Functional Methods for Spin Polarization, Charge Transfer, and Solvent Effects in Transition Metal Complexes. In Spectroscopic Methods in Bioinorganic Chemistry, ACS Symposium Series; Solomon, E. I., Hodgson, K. O., Eds.; American Chemical Society: Washington, DC, 1998; Vol.692, pp 179-196.
- (1998) Spectroscopic Methods in Bioinorganic Chemistry , vol.692 , pp. 179-196
- Li, J.¹ Noodleman, L.²

65
- 0000291936
- Mayerle, J. J.; Denmark, S. E.; DePamphilis, B. V.; Ibers, J. A.; Holm, R. H. J. Am. Chem. Soc. 1975, 97, 1032-1045.
- (1975) J. Am. Chem. Soc. , vol.97 , pp. 1032-1045
- Mayerle, J.J.¹ Denmark, S.E.² Depamphilis, B.V.³ Ibers, J.A.⁴ Holm, R.H.⁵

66
- 0015213014
- Palmer, G.; Dunham, W. R.; Fee, J. A.; Sands, R. H.; Iizuka, T.; Yonetani, T. Biochim. Biophys. Acta 1971, 245, 201-207.
- (1971) Biochim. Biophys. Acta , vol.245 , pp. 201-207
- Palmer, G.¹ Dunham, W.R.² Fee, J.A.³ Sands, R.H.⁴ Iizuka, T.⁵ Yonetani, T.⁶

67
- 0016752447
- Anderson, R. E.; Dunham, W. R.; Sands, R. H.; Bearden, A. J.; Crespi, H. L. Biochim. Biophys. Acta 1975, 408, 306-318.
- (1975) Biochim. Biophys. Acta , vol.408 , pp. 306-318
- Anderson, R.E.¹ Dunham, W.R.² Sands, R.H.³ Bearden, A.J.⁴ Crespi, H.L.⁵

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