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Volumn 102, Issue 2, 2009, Pages 443-453

Density functional theory

Author keywords

Density functional theory; Oxygen evolving complex; Photosystem; Spectroscopic properties

Indexed keywords

CHEMICAL MODEL; PHOTOSYNTHESIS; QUANTUM THEORY; REVIEW; SPECTROSCOPY; THERMODYNAMICS;

EID: 76149102588     PISSN: 01668595     EISSN: None     Source Type: Journal    
DOI: 10.1007/s11120-009-9404-8     Document Type: Review
Times cited : (340)

References (96)
  • 1
    • 0038023343 scopus 로고
    • Self-consistent molecular Hartree-Fock-Slater calculations-I. The computational procedure
    • doi:10.1016/0301-0104(73)80059-X
    • Baerends EJ, Ellis DE, Ros P (1973) Self-consistent molecular Hartree-Fock-Slater calculations-I. The computational procedure. Chem Phys 2: 41-51. doi: 10. 1016/0301-0104(73)80059-X.
    • (1973) Chem Phys , vol.2 , pp. 41-51
    • Baerends, E.J.1    Ellis, D.E.2    Ros, P.3
  • 2
    • 76149111499 scopus 로고    scopus 로고
    • Recent advances in density functional methods, part I
    • In: Chong DP (ed), Singapore
    • Barone V (1997) Recent advances in density functional methods, part I. In: Chong DP (ed) World Scientific, Singapore.
    • (1997) World Scientific
    • Barone, V.1
  • 3
    • 0030570285 scopus 로고    scopus 로고
    • Treatment of electronic excitations within the adiabatic approximation of time dependent density functional theory
    • doi:10.1016/0009-2614(96)00440-X
    • Bauernschmitt R, Ahlrichs R (1996) Treatment of electronic excitations within the adiabatic approximation of time dependent density functional theory. Chem Phys Lett 256: 454-464. doi: 10. 1016/0009-2614(96)00440-X.
    • (1996) Chem Phys Lett , vol.256 , pp. 454-464
    • Bauernschmitt, R.1    Ahlrichs, R.2
  • 4
    • 4243553426 scopus 로고
    • Density-functional exchange-energy approximation with correct asymptotic behavior
    • doi:10.1103/PhysRevA.38.3098
    • Becke AD (1988) Density-functional exchange-energy approximation with correct asymptotic behavior. Phys Rev A 38: 3098-3100. doi: 10. 1103/PhysRevA. 38. 3098.
    • (1988) Phys Rev A , vol.38 , pp. 3098-3100
    • Becke, A.D.1
  • 5
    • 34250817103 scopus 로고
    • A new mixing of Hartree-Fock and local density-functional theories
    • doi:10.1063/1.464304
    • Becke AD (1993) A new mixing of Hartree-Fock and local density-functional theories. J Chem Phys 98: 1372-1377. doi: 10. 1063/1. 464304.
    • (1993) J Chem Phys , vol.98 , pp. 1372-1377
    • Becke, A.D.1
  • 6
    • 47949104059 scopus 로고    scopus 로고
    • Electronic structure and spectroscopy of "superoxidized" iron centers in model systems: Theoretical and experimental trends
    • doi:10.1039/b801803k
    • Berry JF, DeBeer George S, Neese F (2008) Electronic structure and spectroscopy of "superoxidized" iron centers in model systems: theoretical and experimental trends. Phys Chem Chem Phys 10: 4361-4374. doi: 10. 1039/b801803k.
    • (2008) Phys Chem Chem Phys , vol.10 , pp. 4361-4374
    • Berry, J.F.1    Debeer, G.S.2    Neese, F.3
  • 7
    • 58149236843 scopus 로고    scopus 로고
    • Geometries of third-row transition-metal complexes from density functional theory
    • doi:10.1021/ct800172j
    • Bühl M, Reimann C, Pantazis DA, Bredow T, Neese F (2008) Geometries of third-row transition-metal complexes from density functional theory. J Chem Theory Comput 4: 1449-1459. doi: 10. 1021/ct800172j.
    • (2008) J Chem Theory Comput , vol.4 , pp. 1449-1459
    • Bühl, M.1    Reimann, C.2    Pantazis, D.A.3    Bredow, T.4    Neese, F.5
  • 8
    • 0000287603 scopus 로고    scopus 로고
    • Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: Characterization and correction of the time-dependent local density approximation ionization threshold
    • doi:10.1063/1.475855
    • Casida ME, Jamorski C, Casida KC, Salahub DR (1998) Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: characterization and correction of the time-dependent local density approximation ionization threshold. J Chem Phys 108: 4439-4449. doi: 10. 1063/1. 475855.
    • (1998) J Chem Phys , vol.108 , pp. 4439-4449
    • Casida, M.E.1    Jamorski, C.2    Casida, K.C.3    Salahub, D.R.4
  • 9
    • 49649108874 scopus 로고    scopus 로고
    • 5 complex: A theoretical study using density functional theory
    • doi:10.1016/j.ica.2008.02.011
    • 5 complex: a theoretical study using density functional theory. Inorg Chim Acta 361: 3832-3835. doi: 10. 1016/j. ica. 2008. 02. 011.
    • (2008) Inorg Chim Acta , vol.361 , pp. 3832-3835
    • Cauchy, T.1    Ruiz, E.2    Alvarez, S.3
  • 10
    • 39049087114 scopus 로고    scopus 로고
    • A simple time-dependent density functional theory based protocol for the prediction of X-ray absorption spectra. I. Ligand K-edges
    • doi:10.1016/j.ica.2007.05.046
    • DeBeer George S, Petrenko T, Neese F (2008a) A simple time-dependent density functional theory based protocol for the prediction of X-ray absorption spectra. I. Ligand K-edges. Inorg Chim Acta 361: 965-972. doi: 10. 1016/j. ica. 2007. 05. 046.
    • (2008) Inorg Chim Acta , vol.361 , pp. 965-972
    • Debeer, G.S.1    Petrenko, T.2    Neese, F.3
  • 11
    • 58149152852 scopus 로고    scopus 로고
    • Prediction of iron K-edge absorption spectra using time-dependent density functional theory
    • doi: 10.1021/jp803174m
    • DeBeer George S, Petrenko T, Neese F (2008b) Prediction of iron K-edge absorption spectra using time-dependent density functional theory. J Phys Chem A doi: 10.1021/jp803174m.
    • (2008) J Phys Chem A
    • DeBeer, G.S.1    Petrenko, T.2    Neese, F.3
  • 12
    • 0031285825 scopus 로고    scopus 로고
    • Auxiliary basis sets for main row atoms and transition metals and their use to approximate Coulomb potentials
    • doi:10.1007/s002140050244
    • Eichkorn K, Weigend F, Treutler O, Ahlrichs R (1997) Auxiliary basis sets for main row atoms and transition metals and their use to approximate Coulomb potentials. Theor Chem Acc 97: 119-124. doi: 10. 1007/s002140050244.
    • (1997) Theor Chem Acc , vol.97 , pp. 119-124
    • Eichkorn, K.1    Weigend, F.2    Treutler, O.3    Ahlrichs, R.4
  • 13
    • 17644414093 scopus 로고    scopus 로고
    • Spectroscopic and computational studies of Ni superoxide dismutase: Electronic structure contributions to enzymatic function
    • doi:10.1021/ja042521i
    • Fiedler AT, Bryngelson PA, Maroney MJ, Brunold TC (2005) Spectroscopic and computational studies of Ni superoxide dismutase: electronic structure contributions to enzymatic function. J Am Chem Soc 127: 5449-5462. doi: 10. 1021/ja042521i.
    • (2005) J Am Chem Soc , vol.127 , pp. 5449-5462
    • Fiedler, A.T.1    Bryngelson, P.A.2    Maroney, M.J.3    Brunold, T.C.4
  • 14
    • 33746069695 scopus 로고    scopus 로고
    • First-principles calculations of zero-field splitting parameters
    • doi:10.1063/1.2213976
    • Ganyushin D, Neese F (2006) First-principles calculations of zero-field splitting parameters. J Chem Phys 125: 024103. doi: 10. 1063/1. 2213976.
    • (2006) J Chem Phys , vol.125 , pp. 024103
    • Ganyushin, D.1    Neese, F.2
  • 15
    • 41049089499 scopus 로고    scopus 로고
    • First-principles calculations of magnetic circular dichroism spectra
    • doi:10.1063/1.2894297
    • Ganyushin D, Neese F (2008) First-principles calculations of magnetic circular dichroism spectra. J Chem Phys 128: 114117. doi: 10. 1063/1. 2894297.
    • (2008) J Chem Phys , vol.128 , pp. 114117
    • Ganyushin, D.1    Neese, F.2
  • 16
    • 48549090763 scopus 로고    scopus 로고
    • Ligation of the C-terminus of the D1-polypeptide of photosystem II to the oxygen evolving complex of photosystem II
    • Allen, JF, Gautt, E, Golbeck, JH, Osmond, B, Springer, Dordrecht, The Netherlands
    • Gascon JA, Sproviero EM, McEvoy JP, Brudvig GW, Batista VS (2007) Ligation of the C-terminus of the D1-polypeptide of photosystem II to the oxygen evolving complex of photosystem II. In: Allen JF, Gautt E, Golbeck JH, Osmond B (eds) Photosynthesis. Energy from the sun. 14th international congress on photosynthesis, pp 363-368, Springer, Dordrecht, The Netherlands.
    • (2007) Photosynthesis. Energy from the Sun. 14th International Congress on Photosynthesis , pp. 363-368
    • Gascon, J.A.1    Sproviero, E.M.2    McEvoy, J.P.3    Brudvig, G.W.4    Batista, V.S.5
  • 19
    • 31144454180 scopus 로고    scopus 로고
    • Semiempirical hybrid density functional with perturbative second-order correlation
    • doi:10.1063/1.2148954
    • Grimme S (2006a) Semiempirical hybrid density functional with perturbative second-order correlation. J Chem Phys 124: 34108. doi: 10. 1063/1. 2148954.
    • (2006) J Chem Phys , vol.124 , pp. 34108
    • Grimme, S.1
  • 20
    • 33750559983 scopus 로고    scopus 로고
    • Semiempirical GGA-type density functional constructed with a long-range dispersion correction
    • doi:10.1002/jcc.20495
    • Grimme S (2006b) Semiempirical GGA-type density functional constructed with a long-range dispersion correction. J Comput Chem 27: 1787-1799. doi: 10. 1002/jcc. 20495.
    • (2006) J Comput Chem , vol.27 , pp. 1787-1799
    • Grimme, S.1
  • 21
    • 0001297864 scopus 로고    scopus 로고
    • Approximation of the exchange-correlation Kohn-Sham potential with a statistical average of different orbital model potentials
    • doi:10.1016/S0009-2614(99)00128-1
    • Gritsenko OV, Schipper PRT, Baerends EJ (1999) Approximation of the exchange-correlation Kohn-Sham potential with a statistical average of different orbital model potentials. Chem Phys Lett 302: 199-207. doi: 10. 1016/S0009-2614(99)00128-1.
    • (1999) Chem Phys Lett , vol.302 , pp. 199-207
    • Gritsenko, O.V.1    Schipper, P.R.T.2    Baerends, E.J.3
  • 24
    • 33747192571 scopus 로고    scopus 로고
    • 57Fe Mössbauer isomer shifts and quadrupole splittings for iron complexes in polar dielectric media: Applications to methane monooxygenase and ribonucleotide reductase
    • doi:10.1002/jcc.20402
    • 57Fe Mössbauer isomer shifts and quadrupole splittings for iron complexes in polar dielectric media: applications to methane monooxygenase and ribonucleotide reductase. J Comput Chem 27: 1292-1306. doi: 10. 1002/jcc. 20402.
    • (2006) J Comput Chem , vol.27 , pp. 1292-1306
    • Han, W.-G.1    Liu, T.2    Lovell, T.3    Noodleman, L.4
  • 25
    • 10644250257 scopus 로고
    • Inhomogeneous electron gas
    • doi:10.1103/PhysRev.136.B864
    • Hohenberg P, Kohn W (1964) Inhomogeneous electron gas. Phys Rev B 136: 864-1138. doi: 10. 1103/PhysRev. 136. B864.
    • (1964) Phys Rev B , vol.136 , pp. 864-1138
    • Hohenberg, P.1    Kohn, W.2
  • 26
    • 13444257644 scopus 로고    scopus 로고
    • Probing the geometric and electronic structures of the low-temperature azide adduct and the product-inhibited form of oxidized manganese superoxide dismutase
    • doi:10.1021/bi048639t
    • Jackson TA, Karapetian A, Miller AF, Brunold TC (2005) Probing the geometric and electronic structures of the low-temperature azide adduct and the product-inhibited form of oxidized manganese superoxide dismutase. Biochemistry 44: 1504-1520. doi: 10. 1021/bi048639t.
    • (2005) Biochemistry , vol.44 , pp. 1504-1520
    • Jackson, T.A.1    Karapetian, A.2    Miller, A.F.3    Brunold, T.C.4
  • 27
    • 56349108493 scopus 로고    scopus 로고
    • Time-dependent DFT studies of metal core-electron excitations in Mn complexes
    • doi:10.1021/jp803286c
    • Jaszewski AR, Stranger R, Pace RJ (2008) Time-dependent DFT studies of metal core-electron excitations in Mn complexes. J Phys Chem A 112: 11223-11234. doi: 10. 1021/jp803286c.
    • (2008) J Phys Chem A , vol.112 , pp. 11223-11234
    • Jaszewski, A.R.1    Stranger, R.2    Pace, R.J.3
  • 28
    • 57149089877 scopus 로고    scopus 로고
    • Bioinorganic chemistry modeled with the TPSSh density functional
    • doi:10.1021/ic800841t
    • Jensen KP (2008) Bioinorganic chemistry modeled with the TPSSh density functional. Inorg Chem Inorg Chem 47: 10357-10365. doi: 10. 1021/ic800841t.
    • (2008) Inorg Chem Inorg Chem , vol.47 , pp. 10357-10365
    • Jensen, K.P.1
  • 30
    • 36149025273 scopus 로고
    • Quantum density oscillations in an inhomogeneous electron gas
    • doi:10.1103/PhysRev.137.A1697
    • Kohn W, Sham LJ (1965a) Quantum density oscillations in an inhomogeneous electron gas. Phys Rev A 137: 1697-1705. doi: 10. 1103/PhysRev. 137. A1697.
    • (1965) Phys Rev A , vol.137 , pp. 1697-1705
    • Kohn, W.1    Sham, L.J.2
  • 31
    • 0042113153 scopus 로고
    • Self-consistent equations including exchange and correlation effects
    • doi:10.1103/PhysRev.140.A1133
    • Kohn W, Sham LJ (1965b) Self-consistent equations including exchange and correlation effects. Phys Rev A 140: 1133-1138. doi: 10. 1103/PhysRev. 140. A1133.
    • (1965) Phys Rev A , vol.140 , pp. 1133-1138
    • Kohn, W.1    Sham, L.J.2
  • 32
    • 41149152942 scopus 로고    scopus 로고
    • Performance of modern density functional theory for the prediction of hyperfine structure: Meta-GGA and double hybrid functionals
    • doi:10.1080/00268970701604655
    • Kossmann S, Kirchner B, Neese F (2007) Performance of modern density functional theory for the prediction of hyperfine structure: meta-GGA and double hybrid functionals. Mol Phys 105: 2049-2071. doi: 10. 1080/00268970701604655.
    • (2007) Mol Phys , vol.105 , pp. 2049-2071
    • Kossmann, S.1    Kirchner, B.2    Neese, F.3
  • 33
    • 0345491105 scopus 로고
    • Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
    • doi:10.1103/PhysRevB.37.785
    • Lee C, Yang W, Parr RG (1988) Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys Rev B 37: 785-789. doi: 10. 1103/PhysRevB. 37. 785.
    • (1988) Phys Rev B , vol.37 , pp. 785-789
    • Lee, C.1    Yang, W.2    Parr, R.G.3
  • 34
    • 0042510058 scopus 로고    scopus 로고
    • DFT calculations of isomer shifts and quadrupole splitting parameters in synthetic iron-oxo complexes: Applications to methane monooxygenase and ribonucleotide reductase
    • doi:10.1021/ic020640y
    • Liu T, Lovell T, Han WG, Noodleman L (2003) DFT calculations of isomer shifts and quadrupole splitting parameters in synthetic iron-oxo complexes: applications to methane monooxygenase and ribonucleotide reductase. Inorg Chem 42: 5244-5251. doi: 10. 1021/ic020640y.
    • (2003) Inorg Chem , vol.42 , pp. 5244-5251
    • Liu, T.1    Lovell, T.2    Han, W.G.3    Noodleman, L.4
  • 35
    • 8144227510 scopus 로고    scopus 로고
    • Theoretical investigations of structure and mechanism of the oxygen-evolving complex in PSII
    • doi:10.1039/b406552b
    • Lundberg M, Siegbahn PEM (2004) Theoretical investigations of structure and mechanism of the oxygen-evolving complex in PSII. Phys Chem Chem Phys 6: 4772-4780. doi: 10. 1039/b406552b.
    • (2004) Phys Chem Chem Phys , vol.6 , pp. 4772-4780
    • Lundberg, M.1    Siegbahn, P.E.M.2
  • 36
    • 0000384069 scopus 로고
    • Spin densities and spin coupling in iron-sulfur clusters: A new analysis of hyperfine coupling constants
    • doi:10.1021/ic00121a013
    • Mouesca JM, Noodleman L, Case DA, Lamotte B (1995) Spin densities and spin coupling in iron-sulfur clusters: a new analysis of hyperfine coupling constants. Inorg Chem 34: 4347-4359. doi: 10. 1021/ic00121a013.
    • (1995) Inorg Chem , vol.34 , pp. 4347-4359
    • Mouesca, J.M.1    Noodleman, L.2    Case, D.A.3    Lamotte, B.4
  • 37
    • 0000294079 scopus 로고    scopus 로고
    • A critical validation of density functional and coupled-cluster approaches for the calculation of EPR hyperfine coupling constants in transition metal complexes
    • doi:10.1021/jp992303p
    • Munzarova M, Kaupp M (1999) A critical validation of density functional and coupled-cluster approaches for the calculation of EPR hyperfine coupling constants in transition metal complexes. J Phys Chem A 103: 9966-9983. doi: 10. 1021/jp992303p.
    • (1999) J Phys Chem A , vol.103 , pp. 9966-9983
    • Munzarova, M.1    Kaupp, M.2
  • 38
    • 0034614091 scopus 로고    scopus 로고
    • Mechanisms of EPR hyperfine coupling in transition metal complexes
    • doi:10.1021/ja002062v
    • Munzarova ML, Kubacek P, Kaupp M (2000) Mechanisms of EPR hyperfine coupling in transition metal complexes. J Am Chem Soc 122: 11900-11913. doi: 10. 1021/ja002062v.
    • (2000) J Am Chem Soc , vol.122 , pp. 11900-11913
    • Munzarova, M.L.1    Kubacek, P.2    Kaupp, M.3
  • 39
    • 0000671789 scopus 로고
    • Kohn-Sham bond lengths and frequencies calculated with accurate quadrature and large basis-sets
    • doi:10.1016/0009-2614(92)85008-X
    • Murray CW, Laming GJ, Handy NC, Amos RD (1992) Kohn-Sham bond lengths and frequencies calculated with accurate quadrature and large basis-sets. Chem Phys Lett 199: 551-556. doi: 10. 1016/0009-2614(92)85008-X.
    • (1992) Chem Phys Lett , vol.199 , pp. 551-556
    • Murray, C.W.1    Laming, G.J.2    Handy, N.C.3    Amos, R.D.4
  • 40
    • 0035936304 scopus 로고    scopus 로고
    • Prediction of electron paramagnetic resonance g values using coupled perturbed Hartree-Fock and Kohn-Sham theory
    • doi:10.1063/1.1419058
    • Neese F (2001a) Prediction of electron paramagnetic resonance g values using coupled perturbed Hartree-Fock and Kohn-Sham theory. J Chem Phys 115: 11080-11096. doi: 10. 1063/1. 1419058.
    • (2001) J Chem Phys , vol.115 , pp. 11080-11096
    • Neese, F.1
  • 41
    • 0035799967 scopus 로고    scopus 로고
    • Theoretical study of ligand superhyperfine structure application to Cu(II) complexes
    • doi:10.1021/jp003254f
    • Neese F (2001b) Theoretical study of ligand superhyperfine structure application to Cu(II) complexes. J Phys Chem A 105: 4290-4299. doi: 10. 1021/jp003254f.
    • (2001) J Phys Chem A , vol.105 , pp. 4290-4299
    • Neese, F.1
  • 42
    • 0037179981 scopus 로고    scopus 로고
    • 57Fe isomer shift in Mössbauer spectra by density functional theory
    • doi:10.1016/S0020-1693(02)01031-9
    • 57Fe isomer shift in Mössbauer spectra by density functional theory. Inorg Chim Acta 337: 181-192. doi: 10. 1016/S0020-1693(02)01031-9.
    • (2002) Inorg Chim Acta , vol.337 , pp. 181-192
    • Neese, F.1
  • 43
    • 0037305748 scopus 로고    scopus 로고
    • Quantum chemical calculations of spectroscopic properties of metalloproteins and model compounds: EPR and Mössbauer properties
    • doi:10.1016/S1367-5931(02)00006-6
    • Neese F (2003) Quantum chemical calculations of spectroscopic properties of metalloproteins and model compounds: EPR and Mössbauer properties. Curr Opin Chem Biol 7: 125-135. doi: 10. 1016/S1367-5931(02)00006-6.
    • (2003) Curr Opin Chem Biol , vol.7 , pp. 125-135
    • Neese, F.1
  • 44
    • 1142288220 scopus 로고    scopus 로고
    • Definition of corresponding orbitals and the diradical character in broken symmetry DFT calculations on spin coupled systems
    • doi:10.1016/j.jpcs.2003.11.015
    • Neese F (2004) Definition of corresponding orbitals and the diradical character in broken symmetry DFT calculations on spin coupled systems. J Phys Chem Solids 65: 781-785. doi: 10. 1016/j. jpcs. 2003. 11. 015.
    • (2004) J Phys Chem Solids , vol.65 , pp. 781-785
    • Neese, F.1
  • 45
    • 84962449543 scopus 로고    scopus 로고
    • A critical evaluation of DFT including time-dependent DFT, applied to bioinorganic chemistry
    • doi:10.1007/s00775-006-0138-1
    • Neese F (2006a) A critical evaluation of DFT including time-dependent DFT, applied to bioinorganic chemistry. J Biol Inorg Chem 11: 702-711. doi: 10. 1007/s00775-006-0138-1.
    • (2006) J Biol Inorg Chem , vol.11 , pp. 702-711
    • Neese, F.1
  • 46
    • 33746903125 scopus 로고    scopus 로고
    • Importance of direct spin-spin coupling and spin-flip excitations for the zero-field splittings of transition metal complexes: A case study
    • doi:10.1021/ja061798a
    • Neese F (2006b) Importance of direct spin-spin coupling and spin-flip excitations for the zero-field splittings of transition metal complexes: a case study. J Am Chem Soc 128: 10213-10222. doi: 10. 1021/ja061798a.
    • (2006) J Am Chem Soc , vol.128 , pp. 10213-10222
    • Neese, F.1
  • 47
    • 36048959496 scopus 로고    scopus 로고
    • Calculation of the zero-field splitting tensor on the basis of hybrid density functional and Hartree-Fock theory
    • doi:10.1063/1.2772857
    • Neese F (2007) Calculation of the zero-field splitting tensor on the basis of hybrid density functional and Hartree-Fock theory. J Chem Phys 127: 164112. doi: 10. 1063/1. 2772857.
    • (2007) J Chem Phys , vol.127 , pp. 164112
    • Neese, F.1
  • 48
    • 60649102619 scopus 로고    scopus 로고
    • Calculation of molecular spectra and molecular properties with density functional theory: From fundamental theory to exchange coupling
    • doi: 10.1016/j.ccr.2008.05.014
    • Neese F (2008a) Calculation of molecular spectra and molecular properties with density functional theory: from fundamental theory to exchange coupling. Coord Chem Rev doi: 10.1016/j.ccr.2008.05.014.
    • (2008) Coord Chem Rev
    • Neese, F.1
  • 50
    • 34047188623 scopus 로고    scopus 로고
    • Analytic derivatives for perturbatively corrected "double hybrid" density functionals: Theory, implementation, and applications
    • doi:10.1063/1.2712433
    • Neese F, Schwabe T, Grimme S (2007a) Analytic derivatives for perturbatively corrected "double hybrid" density functionals: theory, implementation, and applications. J Chem Phys 126: 124115. doi: 10. 1063/1. 2712433.
    • (2007) J Chem Phys , vol.126 , pp. 124115
    • Neese, F.1    Schwabe, T.2    Grimme, S.3
  • 51
    • 33846575686 scopus 로고    scopus 로고
    • Advanced aspects of ab initio theoretical optical spectroscopy of transition metal complexes: Multiplets, spin-orbit coupling and resonance Raman intensities
    • doi:10.1016/j.ccr.2006.05.019
    • Neese F, Petrenko T, Ganyushin D, Olbrich G (2007b) Advanced aspects of ab initio theoretical optical spectroscopy of transition metal complexes: multiplets, spin-orbit coupling and resonance Raman intensities. Coord Chem Rev 251: 288-327. doi: 10. 1016/j. ccr. 2006. 05. 019.
    • (2007) Coord Chem Rev , vol.251 , pp. 288-327
    • Neese, F.1    Petrenko, T.2    Ganyushin, D.3    Olbrich, G.4
  • 52
    • 59349105675 scopus 로고    scopus 로고
    • Efficient, approximate and parallel Hartree-Fock and hybrid DFT calculations. A 'Chain-of-Spheres' algorithm for the Hartree-Fock exchange
    • doi: 10. 1016/j.chemphys.2008.10.036
    • Neese F, Wennmohs F, Hansen A, Becker U (2008) Efficient, approximate and parallel Hartree-Fock and hybrid DFT calculations. A 'Chain-of-Spheres' algorithm for the Hartree-Fock exchange. Chem Phys doi: 10. 1016/j.chemphys.2008.10.036.
    • (2008) Chem Phys
    • Neese, F.1    Wennmohs, F.2    Hansen, A.3    Becker, U.4
  • 53
    • 0038737960 scopus 로고    scopus 로고
    • Fundamental vibrational frequencies of small polyatomic molecules from density-functional calculations and vibrational perturbation theory
    • doi:10.1063/1.1561045
    • Neugebauer J, Hess BA (2003) Fundamental vibrational frequencies of small polyatomic molecules from density-functional calculations and vibrational perturbation theory. J Chem Phys 118: 7215-7225. doi: 10. 1063/1. 1561045.
    • (2003) J Chem Phys , vol.118 , pp. 7215-7225
    • Neugebauer, J.1    Hess, B.A.2
  • 54
    • 36749108838 scopus 로고
    • Valence bond description of antiferromagnetic coupling in transition metal dimers
    • doi:10.1063/1.440939
    • Noodleman L (1981) Valence bond description of antiferromagnetic coupling in transition metal dimers. J Chem Phys 74: 5737-5743. doi: 10. 1063/1. 440939.
    • (1981) J Chem Phys , vol.74 , pp. 5737-5743
    • Noodleman, L.1
  • 55
    • 33746266964 scopus 로고    scopus 로고
    • Structure, redox, pK(a), spin. A golden tetrad for understanding metalloenzyme energetics and reaction pathways
    • doi:10.1007/s00775-006-0136-3
    • Noodleman L, Han WG (2006) Structure, redox, pK(a), spin. A golden tetrad for understanding metalloenzyme energetics and reaction pathways. J Biol Inorg Chem 11: 674-694. doi: 10. 1007/s00775-006-0136-3.
    • (2006) J Biol Inorg Chem , vol.11 , pp. 674-694
    • Noodleman, L.1    Han, W.G.2
  • 56
    • 1542378733 scopus 로고    scopus 로고
    • Quantum chemical studies of intermediates and reaction pathways in selected enzymes and catalytic synthetic systems
    • doi:10.1021/cr020625a
    • Noodleman L, Lovell T, Han WG, Li J, Himo F (2004) Quantum chemical studies of intermediates and reaction pathways in selected enzymes and catalytic synthetic systems. Chem Rev 104: 459-508. doi: 10. 1021/cr020625a.
    • (2004) Chem Rev , vol.104 , pp. 459-508
    • Noodleman, L.1    Lovell, T.2    Han, W.G.3    Li, J.4    Himo, F.5
  • 57
    • 66149136440 scopus 로고    scopus 로고
    • A new quantum chemical approach to the magnetic properties of oligonuclear transition metal clusters: Application to a model for the tetranuclear manganese cluster of photosystem II
    • doi:10.1002/chem.200802456
    • Pantazis DA, Orio M, Petrenko T, Zein S, Bill E, Lubitz W, Messinger J, Neese F (2009) A new quantum chemical approach to the magnetic properties of oligonuclear transition metal clusters: application to a model for the tetranuclear manganese cluster of photosystem II. Chem Eur J. doi: 10. 1002/chem. 200802456.
    • (2009) Chem Eur J
    • Pantazis, D.A.1    Orio, M.2    Petrenko, T.3    Zein, S.4    Bill, E.5    Lubitz, W.6    Messinger, J.7    Neese, F.8
  • 59
    • 4243943295 scopus 로고    scopus 로고
    • Generalized gradient approximation made simple
    • doi:10.1103/PhysRevLett.77.3865
    • Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple. Phys Rev Lett 77: 3865-3868. doi: 10. 1103/PhysRevLett. 77. 3865.
    • (1996) Phys Rev Lett , vol.77 , pp. 3865-3868
    • Perdew, J.P.1    Burke, K.2    Ernzerhof, M.3
  • 60
    • 34250634314 scopus 로고    scopus 로고
    • Description of the ground-state covalencies of the bis(dithiolato) transition-metal complexes from X-ray absorption spectroscopy and time-dependent density-functional calculations
    • doi:10.1002/chem.200601425
    • Ray K, DeBeer George S, Solomon E, Wieghardt K, Neese F (2007) Description of the ground-state covalencies of the bis(dithiolato) transition-metal complexes from X-ray absorption spectroscopy and time-dependent density-functional calculations. Chem Eur J 13: 2783-2797. doi: 10. 1002/chem. 200601425.
    • (2007) Chem Eur J , vol.13 , pp. 2783-2797
    • Ray, K.1    Debeer, G.S.2    Solomon, E.3    Wieghardt, K.4    Neese, F.5
  • 61
    • 0000788131 scopus 로고
    • X-ray absorption spectroscopy of iron-tyrosinate proteins
    • doi:10.1021/ja00318a021
    • Roe AL, Schneider DJ, Mayer RJ, Pyrz JW, Widom J, Que L (1984) X-ray absorption spectroscopy of iron-tyrosinate proteins. J Am Chem Soc 106: 1676-1681. doi: 10. 1021/ja00318a021.
    • (1984) J Am Chem Soc , vol.106 , pp. 1676-1681
    • Roe, A.L.1    Schneider, D.J.2    Mayer, R.J.3    Pyrz, J.W.4    Widom, J.5    Que, L.6
  • 62
    • 0033611947 scopus 로고    scopus 로고
    • Solid-state NMR, crystallographic and density functional theory investigation of Fe-CO and Fe-CO analogue metalloporphyrins and metalloproteins
    • doi:10.1021/ja9832818
    • Salzmann R, McMahon MT, Godbout N, Sanders LK, Wojdelski M, Oldfield E (1999) Solid-state NMR, crystallographic and density functional theory investigation of Fe-CO and Fe-CO analogue metalloporphyrins and metalloproteins. J Am Chem Soc 121: 3818-3828. doi: 10. 1021/ja9832818.
    • (1999) J Am Chem Soc , vol.121 , pp. 3818-3828
    • Salzmann, R.1    McMahon, M.T.2    Godbout, N.3    Sanders, L.K.4    Wojdelski, M.5    Oldfield, E.6
  • 64
    • 17744364713 scopus 로고    scopus 로고
    • Toward identification of the compound I reactive intermediate in cytochrome P450 chemistry: A QM/MM study of its EPR and Mössbauer parameters
    • doi:10.1021/ja0424732
    • Schoneboom JC, Neese F, Thiel W (2005) Toward identification of the compound I reactive intermediate in cytochrome P450 chemistry: A QM/MM study of its EPR and Mössbauer parameters. J Am Chem Soc 127: 5840-5853. doi: 10. 1021/ja0424732.
    • (2005) J Am Chem Soc , vol.127 , pp. 5840-5853
    • Schoneboom, J.C.1    Neese, F.2    Thiel, W.3
  • 65
    • 0033910009 scopus 로고    scopus 로고
    • Structures and dynamics of biomolecules studied by Mössbauer spectroscopy
    • doi:10.1088/0034-4885/63/3/202
    • Schünemann V, Winkler H (2000) Structures and dynamics of biomolecules studied by Mössbauer spectroscopy. Rep Prog Phys 63: 263-353. doi: 10. 1088/0034-4885/63/3/202.
    • (2000) Rep Prog Phys , vol.63 , pp. 263-353
    • Schünemann, V.1    Winkler, H.2
  • 66
    • 34547507515 scopus 로고    scopus 로고
    • QM/MM methods for biological systems
    • doi:10.1007/128_2006_084
    • Senn HM, Thiel W (2007) QM/MM methods for biological systems. Top Curr Chem 268: 173-290. doi: 10. 1007/128_2006_084.
    • (2007) Top Curr Chem , vol.268 , pp. 173-290
    • Senn, H.M.1    Thiel, W.2
  • 67
    • 34547853640 scopus 로고    scopus 로고
    • Calculation of excitation energies of open-shell molecules with spatially degenerate ground states. II. Transformed reference via intermediate configuration Kohn-Sham time dependent density functional theory oscillator strengths and magnetic circular dichroism C terms
    • doi:10.1063/1.2187004
    • Seth M, Ziegler T (2006) Calculation of excitation energies of open-shell molecules with spatially degenerate ground states. II. Transformed reference via intermediate configuration Kohn-Sham time dependent density functional theory oscillator strengths and magnetic circular dichroism C terms. J Chem Phys 124: 144105. doi: 10. 1063/1. 2187004.
    • (2006) J Chem Phys , vol.124 , pp. 144105
    • Seth, M.1    Ziegler, T.2
  • 68
    • 3042553642 scopus 로고    scopus 로고
    • Calculation of the A term of magnetic circular dichroism based on time dependent-density functional theory I. Formulation and implementation
    • doi:10.1063/1.1747828
    • Seth M, Ziegler T, Banerjee A, Autschbach J, van Gisbergen SJA, Baerends EJ (2004) Calculation of the A term of magnetic circular dichroism based on time dependent-density functional theory I. Formulation and implementation. J Chem Phys 120: 10942-10954. doi: 10. 1063/1. 1747828.
    • (2004) J Chem Phys , vol.120 , pp. 10942-10954
    • Seth, M.1    Ziegler, T.2    Banerjee, A.3    Autschbach, J.4    van Gisbergen, S.J.A.5    Baerends, E.J.6
  • 69
    • 22944487952 scopus 로고    scopus 로고
    • Ab initio calculation of the C/D ratio of magnetic circular dichroism
    • doi:10.1063/1.1856453
    • Seth M, Ziegler T, Autschbach J (2005) Ab initio calculation of the C/D ratio of magnetic circular dichroism. J Chem Phys 122: 094112. doi: 10. 1063/1. 1856453.
    • (2005) J Chem Phys , vol.122 , pp. 094112
    • Seth, M.1    Ziegler, T.2    Autschbach, J.3
  • 70
    • 0037295343 scopus 로고    scopus 로고
    • Mechanisms of metalloenzymes studied by quantum chemical methods
    • doi:10.1017/S0033583502003827
    • Siegbahn PEM (2003) Mechanisms of metalloenzymes studied by quantum chemical methods. Q Rev Biophys 36: 91-145. doi: 10. 1017/S0033583502003827.
    • (2003) Q Rev Biophys , vol.36 , pp. 91-145
    • Siegbahn, P.E.M.1
  • 71
    • 33845790230 scopus 로고    scopus 로고
    • O-O bond formation in the S4 state of the oxygen-evolving complex in photosystem II
    • doi:10.1002/chem.200600774
    • 4 state of the oxygen-evolving complex in photosystem II. Chem Eur J 12: 9217-9227. doi: 10. 1002/chem. 200600774.
    • (2006) Chem Eur J , vol.12 , pp. 9217-9227
    • Siegbahn, P.E.M.1
  • 72
    • 33746218430 scopus 로고    scopus 로고
    • The performance of hybrid DFT for mechanisms involving metal complexes in enzymes
    • doi:10.1007/s00775-006-0137-2
    • Siegbahn PEM (2006b) The performance of hybrid DFT for mechanisms involving metal complexes in enzymes. J Biol Inorg Chem 11: 695-701. doi: 10. 1007/s00775-006-0137-2.
    • (2006) J Biol Inorg Chem , vol.11 , pp. 695-701
    • Siegbahn, P.E.M.1
  • 73
    • 42149103898 scopus 로고    scopus 로고
    • Theoretical studies of O-O bond formation in photosystem II
    • doi:10.1021/ic7012057
    • Siegbahn PEM (2008a) Theoretical studies of O-O bond formation in photosystem II. Inorg Chem 47: 1779-1786. doi: 10. 1021/ic7012057.
    • (2008) Inorg Chem , vol.47 , pp. 1779-1786
    • Siegbahn, P.E.M.1
  • 74
    • 53849139144 scopus 로고    scopus 로고
    • A structure-consistent mechanism for dioxygen formation in photosystem II
    • doi:10.1002/chem.200800445
    • Siegbahn PEM (2008b) A structure-consistent mechanism for dioxygen formation in photosystem II. Chem Eur J 14: 8290-8302. doi: 10. 1002/chem. 200800445.
    • (2008) Chem Eur J , vol.14 , pp. 8290-8302
    • Siegbahn, P.E.M.1
  • 78
    • 0001645699 scopus 로고
    • A local density functional-study of the structure and vibrational frequencies of molecular transition-metal compounds
    • doi:10.1021/j100195a022
    • Sosa C, Andzelm J, Elkin BC, Wimmer E, Dobbs KD, Dixon DA (1992) A local density functional-study of the structure and vibrational frequencies of molecular transition-metal compounds. J Phys Chem 96: 6630-6636. doi: 10. 1021/j100195a022.
    • (1992) J Phys Chem , vol.96 , pp. 6630-6636
    • Sosa, C.1    Andzelm, J.2    Elkin, B.C.3    Wimmer, E.4    Dobbs, K.D.5    Dixon, D.A.6
  • 79
    • 38949181942 scopus 로고    scopus 로고
    • QM/MM computational studies of substrate water binding to the oxygen-evolving centre of photosystem II
    • doi:10.1098/rstb.2007.2210
    • Sproviero EM, Shinopoulos K, Gascon JA, McEvoy JP, Brudvig GW, Batista VS (2007) QM/MM computational studies of substrate water binding to the oxygen-evolving centre of photosystem II. Philos Trans R Soc B 363: 1149-1156. doi: 10. 1098/rstb. 2007. 2210.
    • (2007) Philos Trans R Soc B , vol.363 , pp. 1149-1156
    • Sproviero, E.M.1    Shinopoulos, K.2    Gascon, J.A.3    McEvoy, J.P.4    Brudvig, G.W.5    Batista, V.S.6
  • 80
    • 41449116568 scopus 로고    scopus 로고
    • Quantum mechanics/molecular mechanics study of the catalytic cycle of water splitting in photosystem II
    • doi:10.1021/ja076130q
    • Sproviero EM, Gascon JA, McEvoy JP, Brudvig GW, Batista VS (2008a) Quantum mechanics/molecular mechanics study of the catalytic cycle of water splitting in photosystem II. J Am Chem Soc 130: 3428-3442. doi: 10. 1021/ja076130q.
    • (2008) J Am Chem Soc , vol.130 , pp. 3428-3442
    • Sproviero, E.M.1    Gascon, J.A.2    McEvoy, J.P.3    Brudvig, G.W.4    Batista, V.S.5
  • 82
    • 0347319419 scopus 로고    scopus 로고
    • Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes
    • doi:10.1063/1.1626543
    • Staroverov VN, Scuseria GE, Tao J, Perdew JP (2003) Comparative assessment of a new nonempirical density functional: molecules and hydrogen-bonded complexes. J Chem Phys 119: 12-129. doi: 10. 1063/1. 1626543.
    • (2003) J Chem Phys , vol.119 , pp. 12-129
    • Staroverov, V.N.1    Scuseria, G.E.2    Tao, J.3    Perdew, J.P.4
  • 83
    • 20944441368 scopus 로고    scopus 로고
    • Spectroscopic and computational studies of the ATP: Corrinoid adenosyltransferase (CobA) from Salmonella enterica: Insights into the mechanism of adenosylcobalamin biosynthesis
    • doi:10.1021/ja042142p
    • Stich TA, Buan NR, Escalante-Semerena JC, Brunold TC (2005) Spectroscopic and computational studies of the ATP: corrinoid adenosyltransferase (CobA) from Salmonella enterica: insights into the mechanism of adenosylcobalamin biosynthesis. J Am Chem Soc 127: 8710-8719. doi: 10. 1021/ja042142p.
    • (2005) J Am Chem Soc , vol.127 , pp. 8710-8719
    • Stich, T.A.1    Buan, N.R.2    Escalante-Semerena, J.C.3    Brunold, T.C.4
  • 84
    • 0000546056 scopus 로고    scopus 로고
    • Improving harmonic vibrational frequencies calculations in density functional theory
    • doi:10.1063/1.474047
    • Stratmann RE, Burant JC, Scuseria GE, Frisch MJ (1997) Improving harmonic vibrational frequencies calculations in density functional theory. J Chem Phys 106: 10175-10183. doi: 10. 1063/1. 474047.
    • (1997) J Chem Phys , vol.106 , pp. 10175-10183
    • Stratmann, R.E.1    Burant, J.C.2    Scuseria, G.E.3    Frisch, M.J.4
  • 85
    • 0032533083 scopus 로고    scopus 로고
    • An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large molecules
    • doi:10.1063/1.477483
    • Stratmann RE, Scuseria GE, Frisch MJ (1998) An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large molecules. J Chem Phys 109: 8218-8224. doi: 10. 1063/1. 477483.
    • (1998) J Chem Phys , vol.109 , pp. 8218-8224
    • Stratmann, R.E.1    Scuseria, G.E.2    Frisch, M.J.3
  • 86
    • 33845969220 scopus 로고    scopus 로고
    • A TDDFT study on the excitation of P700
    • doi:10.1016/j.cplett.2006.11.090
    • Sun Y, Dai Z, Wang W, Sun Y (2007) A TDDFT study on the excitation of P700. Chem Phys Lett 434: 111-115. doi: 10. 1016/j. cplett. 2006. 11. 090.
    • (2007) Chem Phys Lett , vol.434 , pp. 111-115
    • Sun, Y.1    Dai, Z.2    Wang, W.3    Sun, Y.4
  • 88
    • 20344365516 scopus 로고
    • Integral approximations for LCAO-SCF calculations
    • doi:10.1016/0009-2614(93)89151-7
    • Vahtras O, Almlöf J, Feyereisen MW (1993) Integral approximations for LCAO-SCF calculations. Chem Phys Lett 213: 514-518. doi: 10. 1016/0009-2614(93)89151-7.
    • (1993) Chem Phys Lett , vol.213 , pp. 514-518
    • Vahtras, O.1    Almlöf, J.2    Feyereisen, M.W.3
  • 89
    • 0030813870 scopus 로고    scopus 로고
    • A multiplet analysis of Fe K-edge 1s → 3d pre-edge features of iron complexes
    • doi:10.1021/ja964352a
    • Westre TE, Kennepohl P, DeWitt JG, Hedman B, Hodgson KO, Solomon EI (1997) A multiplet analysis of Fe K-edge 1s → 3d pre-edge features of iron complexes. J Am Chem Soc 119: 6297-6314. doi: 10. 1021/ja964352a.
    • (1997) J Am Chem Soc , vol.119 , pp. 6297-6314
    • Westre, T.E.1    Kennepohl, P.2    Dewitt, J.G.3    Hedman, B.4    Hodgson, K.O.5    Solomon, E.I.6
  • 90
    • 76149135302 scopus 로고
    • Applied quantum chemistry
    • In: Smith VH, Schaefer HF, Morokuma K (eds), Dordrecht
    • Yamaguchi K, Takahara Y, Fueno T (1986) Applied quantum chemistry. In: Smith VH, Schaefer HF, Morokuma K (eds) Reidel, Dordrecht.
    • (1986) Reidel
    • Yamaguchi, K.1    Takahara, Y.2    Fueno, T.3
  • 92
    • 35848940726 scopus 로고    scopus 로고
    • Polarized X-ray absorption spectroscopy of single-crystal Mn(V) complexes relevant to the oxygen-evolving complex of photosystem II
    • doi:10.1021/ja071286b
    • Yano J, Robblee J, Pushkar Y, Marcus MA, Bendix J, Workman JM, Collins TJ, Solomon EI, DeBeer George S, Yachandra VK (2007) Polarized X-ray absorption spectroscopy of single-crystal Mn(V) complexes relevant to the oxygen-evolving complex of photosystem II. J Am Chem Soc 129: 12989-13000. doi: 10. 1021/ja071286b.
    • (2007) J Am Chem Soc , vol.129 , pp. 12989-13000
    • Yano, J.1    Robblee, J.2    Pushkar, Y.3    Marcus, M.A.4    Bendix, J.5    Workman, J.M.6    Collins, T.J.7    Solomon, E.I.8    Debeer, G.S.9    Yachandra, V.K.10
  • 93
    • 51849146257 scopus 로고    scopus 로고
    • II transition metal complexes
    • doi:10.1021/jp804062a
    • II transition metal complexes. J Phys Chem A 112: 7976-7983. doi: 10. 1021/jp804062a.
    • (2008) J Phys Chem A , vol.112 , pp. 7976-7983
    • Zein, S.1    Neese, F.2
  • 95
    • 38749117601 scopus 로고    scopus 로고
    • A systematic density functional study of the zero-field splitting in Mn(II) coordination compounds
    • doi:10.1021/ic701293n
    • Zein S, Duboc C, Lubitz W, Neese F (2008b) A systematic density functional study of the zero-field splitting in Mn(II) coordination compounds. Inorg Chem 47: 134-142. doi: 10. 1021/ic701293n.
    • (2008) Inorg Chem , vol.47 , pp. 134-142
    • Zein, S.1    Duboc, C.2    Lubitz, W.3    Neese, F.4
  • 96
    • 0037014718 scopus 로고    scopus 로고
    • 57Fe Mössbauer isomer shifts of heme protein model systems: Electronic structure calculations
    • doi:10.1021/ja011583v
    • 57Fe Mössbauer isomer shifts of heme protein model systems: electronic structure calculations. J Am Chem Soc 124: 7829-7839. doi: 10. 1021/ja011583v.
    • (2002) J Am Chem Soc , vol.124 , pp. 7829-7839
    • Zhang, Y.1    Mao, J.2    Oldfield, E.3


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