Theoretical bioinorganic spectroscopy

[1] The geometric and electronic structure of [(cyclam-acetato)Fe(N)+]:: A genuine iron(V) species with a ground-state spin S=1/2 [J]. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2005, 44 (19) : 2908 - 2912

[2] Combined quantum mechanical/molecular mechanical study on the pentacoordinated ferric and ferrous cytochrome P450cam complexes [J]. JOURNAL OF PHYSICAL CHEMISTRY B, 2005, 109 (03) : 1268 - 1280

[3] [Anonymous], 1975, MOSSBAUER SPECTROSCO

[4] Ab initio molecular dynamics simulations and g-tensor calculations of aqueous benzosemiquinone radical anion: Effects of regular and "T-stacked" hydrogen bonds [J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2004, 126 (31) : 9854 - 9861

[5] Self-consistent molecular Hartree-Fock-Slater calculations - I. The computational procedure [J]. CHEMICAL PHYSICS, 1973, 2 (01) : 41 - 51

[6] Electronic, vibrational and environmental effects on the hyperfine coupling constants of nitroside radicals. H2NO as a case study [J]. CHEMICAL PHYSICS LETTERS, 1996, 262 (3-4) : 201 - 206

[7] Barone V., 1996, RECENT ADV DENSITY F, P287

[8] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J]. JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) : 5648 - 5652

[9] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J]. PHYSICAL REVIEW A, 1988, 38 (06): : 3098 - 3100

[10] Bencini A.Gatteschi., 1990, EPR of Exchange Coupled Systems

[1] The geometric and electronic structure of [(cyclam-acetato)Fe(N)+]:: A genuine iron(V) species with a ground-state spin S=1/2 [J]. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2005, 44 (19) : 2908 - 2912

[2] Combined quantum mechanical/molecular mechanical study on the pentacoordinated ferric and ferrous cytochrome P450cam complexes [J]. JOURNAL OF PHYSICAL CHEMISTRY B, 2005, 109 (03) : 1268 - 1280

[3] [Anonymous], 1975, MOSSBAUER SPECTROSCO

[4] Ab initio molecular dynamics simulations and g-tensor calculations of aqueous benzosemiquinone radical anion: Effects of regular and "T-stacked" hydrogen bonds [J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2004, 126 (31) : 9854 - 9861

[5] Self-consistent molecular Hartree-Fock-Slater calculations - I. The computational procedure [J]. CHEMICAL PHYSICS, 1973, 2 (01) : 41 - 51

[6] Electronic, vibrational and environmental effects on the hyperfine coupling constants of nitroside radicals. H2NO as a case study [J]. CHEMICAL PHYSICS LETTERS, 1996, 262 (3-4) : 201 - 206

[7] Barone V., 1996, RECENT ADV DENSITY F, P287

[8] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J]. JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) : 5648 - 5652

[9] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J]. PHYSICAL REVIEW A, 1988, 38 (06): : 3098 - 3100

[10] Bencini A.Gatteschi., 1990, EPR of Exchange Coupled Systems