-
3
-
-
0001363007
-
Transition-metal systems in biochemistry studied by high-accuracy quantum chemical methods
-
Siegbahn P.E.M., Blomberg M.R.A. Transition-metal systems in biochemistry studied by high-accuracy quantum chemical methods. Chem. Rev. 100:2000;421-437.
-
(2000)
Chem. Rev.
, vol.100
, pp. 421-437
-
-
Siegbahn, P.E.M.1
Blomberg, M.R.A.2
-
5
-
-
1542276075
-
Interpretation and calculation of spin-Hamiltonian parameters in transition metal complexes
-
Edited by Drillon M, Miller JS. Wiley: in press
-
Neese F, Solomon EI: Interpretation and calculation of spin-Hamiltonian parameters in transition metal complexes. In Magnetoscience - From Molecules to Materials, vol 4. Edited by Drillon M, Miller JS. Wiley; 2002:in press.
-
(2002)
Magnetoscience - From Molecules to Materials
, vol.4
-
-
Neese, F.1
Solomon, E.I.2
-
6
-
-
0001686159
-
Calculation of the g-tensor of electron paramagnetic resonance spectroscopy using gauge including atomic orbitals and density functional theory
-
Schreckenbach G., Ziegler T. Calculation of the g-tensor of electron paramagnetic resonance spectroscopy using gauge including atomic orbitals and density functional theory. J. Phys. Chem. A. 101:1997;3388-3399.
-
(1997)
J. Phys. Chem. A
, vol.101
, pp. 3388-3399
-
-
Schreckenbach, G.1
Ziegler, T.2
-
9
-
-
0035936304
-
Prediction of electron paramagnetic resonance g-values by coupled perturbed Hartree-Fock and Kohn-Sham theory
-
•].
-
•].
-
(2001)
J. Chem. Phys.
, vol.115
, pp. 11080-11096
-
-
Neese, F.1
-
10
-
-
0001368303
-
Density functional calculations of molecular g-tensors in the zero-order regular approximation of relativistic effects
-
van Lenthe E., Wormer P.E.S., van der Avoird A. Density functional calculations of molecular g-tensors in the zero-order regular approximation of relativistic effects. J. Chem. Phys. 107:1997;2488-2498.
-
(1997)
J. Chem. Phys.
, vol.107
, pp. 2488-2498
-
-
Van Lenthe, E.1
Wormer, P.E.S.2
Van der Avoird, A.3
-
11
-
-
0037118402
-
Calculation of electronic g-tensors using a relativistic density functional Douglas-Kroll method
-
•] represent the state of the art in the prediction of g-values with DFT methods.
-
•] represent the state of the art in the prediction of g-values with DFT methods.
-
(2002)
J. Phys. Chem. A
, vol.106
, pp. 5022-5030
-
-
Neyman, K.M.1
Ganyushin, D.I.2
Matveev, A.V.3
Nasluzov, V.A.4
-
12
-
-
0031579001
-
Ab initio calculations of electronic g-factors by means of multiconfiguration response theory
-
Vahtras O., Minaev B., Agren H. Ab initio calculations of electronic g-factors by means of multiconfiguration response theory. Chem. Phys. Lett. 281:1997;186-192.
-
(1997)
Chem. Phys. Lett.
, vol.281
, pp. 186-192
-
-
Vahtras, O.1
Minaev, B.2
Agren, H.3
-
13
-
-
0001149134
-
Models for the molybdenum (VI/V) Centers of the molybdenum hydroxylases and related enzymes. Geometry, electronic structure, and EPR g-tensor predictions from ab initio and semiempirical molecular orbitals studies
-
Peng G., Nichols J., McCullough E.A., Spence J.T. Models for the molybdenum (VI/V) Centers of the molybdenum hydroxylases and related enzymes. geometry, electronic structure, and EPR g-tensor predictions from ab initio and semiempirical molecular orbitals studies. Inorg. Chem. 33:1994;2857-2864.
-
(1994)
Inorg. Chem.
, vol.33
, pp. 2857-2864
-
-
Peng, G.1
Nichols, J.2
McCullough, E.A.3
Spence, J.T.4
-
14
-
-
0000661804
-
Calculation of zero-field splittings, g-values and the relativistic nephelauxetic effect in transition metal complexes. Application to high spin ferric complexes
-
Neese F., Solomon E.I. Calculation of zero-field splittings, g-values and the relativistic nephelauxetic effect in transition metal complexes. application to high spin ferric complexes. Inorg. Chem. 37:1998;6568-6582.
-
(1998)
Inorg. Chem.
, vol.37
, pp. 6568-6582
-
-
Neese, F.1
Solomon, E.I.2
-
15
-
-
0000083015
-
Calculating the g-Tensors of doublet radicals by the semiempirical INDO/S method
-
Hsiao Y.-W., Zerner M.C. Calculating the g-Tensors of doublet radicals by the semiempirical INDO/S method. Int. J. Quantum. Chem. 75:1999;577-584.
-
(1999)
Int. J. Quantum. Chem.
, vol.75
, pp. 577-584
-
-
Hsiao, Y.-W.1
Zerner, M.C.2
-
16
-
-
0035811183
-
Configuration interaction calculation of electronic g tensors in transition metal complexes
-
Neese F. Configuration interaction calculation of electronic g tensors in transition metal complexes. Int. J. Quantum. Chem. 83:2001;104-114.
-
(2001)
Int. J. Quantum. Chem.
, vol.83
, pp. 104-114
-
-
Neese, F.1
-
17
-
-
0031559738
-
On the calculation of G tensors of organic radicals
-
Törring J.T., Un S., Knüpfling M., Plato M., Möbius K. On the calculation of G tensors of organic radicals. J. Chem. Phys. 107:1997;3905-3913.
-
(1997)
J. Chem. Phys.
, vol.107
, pp. 3905-3913
-
-
Törring, J.T.1
Un, S.2
Knüpfling, M.3
Plato, M.4
Möbius, K.5
-
20
-
-
22944459709
-
Ab initio and density functional calculations of electronic g-tensors for organic radicals
-
Edited by Lund A, Shiotani M. Kluwer: in press
-
Kaupp M: Ab initio and density functional calculations of electronic g-tensors for organic radicals. In EPR Spectroscopy of Free Radicals in Solids. Trends in Methods and Applications. Edited by Lund A, Shiotani M. Kluwer; 2002:in press.
-
(2002)
EPR Spectroscopy of Free Radicals in Solids. Trends in Methods and Applications
-
-
Kaupp, M.1
-
21
-
-
0037022784
-
The function of photosystem. I. Quantum chemical insight into the role of tryptohan-quinone interactions
-
Kaupp M. The function of photosystem. i. Quantum chemical insight into the role of tryptohan-quinone interactions. Biochemistry. 41:2002;2895-2900.
-
(2002)
Biochemistry
, vol.41
, pp. 2895-2900
-
-
Kaupp, M.1
-
22
-
-
0037139510
-
Density functional calculations of electronic g-tensors for semiquinone radical anions. The role of hydrogen bonding and substituent effects
-
Kaupp M., Remenyi C., Vaara J., Malkina O.L., Malkin V. Density functional calculations of electronic g-tensors for semiquinone radical anions. the role of hydrogen bonding and substituent effects. J. Am. Chem. Soc. 124:2002;2709-2722.
-
(2002)
J. Am. Chem. Soc.
, vol.124
, pp. 2709-2722
-
-
Kaupp, M.1
Remenyi, C.2
Vaara, J.3
Malkina, O.L.4
Malkin, V.5
-
23
-
-
0021408283
-
Electronic structure, magnetic properties, ESR, and optical spectra for 2-Fe ferredoxin models by LCAO-Xα valence bond theory
-
Noodleman L., Baerends E.J. Electronic structure, magnetic properties, ESR, and optical spectra for 2-Fe ferredoxin models by LCAO-Xα valence bond theory. J. Am. Chem. Soc. 106:1984;2316-2327.
-
(1984)
J. Am. Chem. Soc.
, vol.106
, pp. 2316-2327
-
-
Noodleman, L.1
Baerends, E.J.2
-
24
-
-
33845377800
-
Electronic structure and bonding of the blue copper site in plastocyanin
-
Penfield K.W., Gewirth A.A., Solomon E.I. Electronic structure and bonding of the blue copper site in plastocyanin. J. Am. Chem. Soc. 107:1985;4519-4529.
-
(1985)
J. Am. Chem. Soc.
, vol.107
, pp. 4519-4529
-
-
Penfield, K.W.1
Gewirth, A.A.2
Solomon, E.I.3
-
25
-
-
0036525727
-
Quantum chemical calculations of [NiFe] hydrogenase
-
A recent review on relativistic DFT approaches to the EPR properties of hydrogenases.
-
Stein M., Lubitz W. Quantum chemical calculations of [NiFe] hydrogenase. Curr. Opin. Chem. Biol. 6:2002;243-249 A recent review on relativistic DFT approaches to the EPR properties of hydrogenases.
-
(2002)
Curr. Opin. Chem. Biol.
, vol.6
, pp. 243-249
-
-
Stein, M.1
Lubitz, W.2
-
26
-
-
0037178939
-
Density functional calculations for modeling the active site of nickel-iron hydrogenases. 2. Predictions for the unready and ready states and the corresponding activation processes
-
Stadler C., de Lacey A.L., Montet Y., Volbeda A., Fontecilla-Camps J.C., Conesa J.C., Fernandez V.M. Density functional calculations for modeling the active site of nickel-iron hydrogenases. 2. Predictions for the unready and ready states and the corresponding activation processes. Inorg. Chem. 41:2002;4424-4434.
-
(2002)
Inorg. Chem.
, vol.41
, pp. 4424-4434
-
-
Stadler, C.1
De Lacey, A.L.2
Montet, Y.3
Volbeda, A.4
Fontecilla-Camps, J.C.5
Conesa, J.C.6
Fernandez, V.M.7
-
27
-
-
0034645113
-
Structural origin of two paramagnetic species in six-coordinated nitrosoiron(II) porphyrins revealed by density functional theory analysis of the g-tensors
-
•].
-
•].
-
(2000)
Inorg. Chem.
, vol.39
, pp. 5354-5364
-
-
Patchkovskii, S.1
Ziegler, T.2
-
29
-
-
0000947958
-
Density functional calculations of g-tensors of low-spin iron(I) and iron(III) porphyrins
-
•] are excellently worked out applications of spin-Hamilton parameter calculations in systems of bioinorganic interest.
-
•] are excellently worked out applications of spin-Hamilton parameter calculations in systems of bioinorganic interest.
-
(2000)
J. Phys. Chem. A
, vol.104
, pp. 2070-2077
-
-
Van Lenthe, E.1
Van der Avoird, A.2
Hagen, W.R.3
Reijerse, E.J.4
-
30
-
-
0035935088
-
3- ions ( M=Fe,Ru,Os). Experimental and DFT study establishing NO· as a ligand
-
•].
-
•].
-
(2001)
Inorg. Chem.
, vol.40
, pp. 5704-5707
-
-
Wanner, M.1
Scheiring, T.2
Kaim, W.3
Slep, L.D.4
Baraldo, L.M.5
Olabe, J.A.6
Zalis, S.7
Baerends, E.J.8
-
31
-
-
0036644430
-
Pr(NO)]
-
•]) show how experiment and calculations of EPR and Mössbauer parameters can be combined to obtain an experimentally calibrated bonding picture of transition metal nitrosyls.
-
•]) show how experiment and calculations of EPR and Mössbauer parameters can be combined to obtain an experimentally calibrated bonding picture of transition metal nitrosyls.
-
(2002)
Inorg. Chem.
, vol.41
, pp. 3444-3456
-
-
Li, M.1
Bonnet, D.2
Bill, E.3
Neese, F.4
Weyhermüller, T.5
Blum, N.6
Sellmann, D.7
Wieghardt, K.8
-
33
-
-
0037029010
-
An ab initio quantum chemical study of the blue-copper site of azurin
-
This paper demonstrates the possibility of studying the magnetic resonance properties of metalloprotein active sites with large scale correlated ab initio approaches.
-
van Gastel M., Coremans J.W.A., Sommerdijk H., van Hemert M.C., Groenen E.J.J. An ab initio quantum chemical study of the blue-copper site of azurin. J. Am. Chem. Soc. 124:2002;2035-2041 This paper demonstrates the possibility of studying the magnetic resonance properties of metalloprotein active sites with large scale correlated ab initio approaches.
-
(2002)
J. Am. Chem. Soc.
, vol.124
, pp. 2035-2041
-
-
Van Gastel, M.1
Coremans, J.W.A.2
Sommerdijk, H.3
Van Hemert, M.C.4
Groenen, E.J.J.5
-
34
-
-
0037063569
-
Electronic structure and reactivity of low-spin Fe(III)-hydroperoxo complexes: Comparison to activated bleomycin
-
••] provide detailed combined spectroscopic and theoretical studies that discuss low-spin Fe(III)-OOH intermediates.
-
••] provide detailed combined spectroscopic and theoretical studies that discuss low-spin Fe(III)-OOH intermediates.
-
(2002)
J. Am. Chem. Soc.
, vol.124
, pp. 10810-10822
-
-
Lehnert, N.1
Neese, F.2
Ho, R.Y.N.3
Que L., Jr.4
Solomon, E.I.5
-
35
-
-
0000261066
-
ENDOR of randomly oriented mononuclear metalloproteins. Toward structural determination of the prosthetic group
-
Edited by Berliner LJ, Reuben J. New York: Plenum Press
-
Hüttermann J: ENDOR of randomly oriented mononuclear metalloproteins. Toward structural determination of the prosthetic group. In Biological Magnetic Resonance. EMR of Paramagnetic Molecules, vol 13. Edited by Berliner LJ, Reuben J. New York: Plenum Press; 1993:219-225.
-
(1993)
Biological Magnetic Resonance. EMR of Paramagnetic Molecules
, vol.13
, pp. 219-225
-
-
Hüttermann, J.1
-
36
-
-
0000294079
-
A critical validation of density functional and coupled-cluster approaches for the calculation of EPR hyperfine coupling constants in transition metal complexes
-
••].
-
••].
-
(1999)
J. Phys. Chem. A
, vol.103
, pp. 9966-9983
-
-
Munzarova, M.L.1
Kaupp, M.2
-
37
-
-
0034614091
-
Mechanism of EPR hyperfine coupling in transition metal complexes
-
••]) concerning the theory of hyperfine interactions in transition metal complexes and their prediction with DFT and ab initio methods.
-
••]) concerning the theory of hyperfine interactions in transition metal complexes and their prediction with DFT and ab initio methods.
-
(2000)
J. Am. Chem. Soc.
, vol.122
, pp. 11900-11913
-
-
Munzarova, M.L.1
Kubacek, P.2
Kaupp, M.3
-
38
-
-
0000092151
-
Density functional calculations of molecular hyperfine interactions in the zero order regular approximation for relativistic effects
-
van Lenthe E., van der Avoird A., Wormer E.S. Density functional calculations of molecular hyperfine interactions in the zero order regular approximation for relativistic effects. J. Chem. Phys. 108:1998;4783-4796.
-
(1998)
J. Chem. Phys.
, vol.108
, pp. 4783-4796
-
-
Van Lenthe, E.1
Van der Avoird, A.2
Wormer, E.S.3
-
39
-
-
0029467008
-
Orbital interaction, electron delocalization and spin coupling in iron-sulfur clusters
-
Noodleman L., Peng C.Y., Case D.A., Mouesca J.-M. Orbital interaction, electron delocalization and spin coupling in iron-sulfur clusters. Coord. Chem. Rev. 144:1994;199-244.
-
(1994)
Coord. Chem. Rev.
, vol.144
, pp. 199-244
-
-
Noodleman, L.1
Peng, C.Y.2
Case, D.A.3
Mouesca, J.-M.4
-
40
-
-
0000384069
-
Spin densities and spin coupling in iron-sulfur clusters: A new analysis of hyperfine coupling constants
-
Mouesca J.-M., Noodleman L., Case D.A., Lamotte B. Spin densities and spin coupling in iron-sulfur clusters: a new analysis of hyperfine coupling constants. Inorg. Chem. 34:1995;4347-4359.
-
(1995)
Inorg. Chem.
, vol.34
, pp. 4347-4359
-
-
Mouesca, J.-M.1
Noodleman, L.2
Case, D.A.3
Lamotte, B.4
-
41
-
-
0031587459
-
Density functional study on the electronic structures of model peroxidase compounds I and II
-
Kuramochi H., Noodleman L., Case D.A. Density functional study on the electronic structures of model peroxidase compounds I and II. J. Am. Chem. Soc. 119:1997;11442-11451.
-
(1997)
J. Am. Chem. Soc.
, vol.119
, pp. 11442-11451
-
-
Kuramochi, H.1
Noodleman, L.2
Case, D.A.3
-
44
-
-
0037178940
-
Density functional calculations for modeling the oxidized states of nickel-iron hydrogenase. 1. Verification of the method with paramagnetic Ni and Co complexes
-
Stadler C., de Lacey A.L., Hernandez B., Fernandez V.M., Conesa J.C. Density functional calculations for modeling the oxidized states of nickel-iron hydrogenase. 1. Verification of the method with paramagnetic Ni and Co complexes. Inorg. Chem. 41:2002;4417-4423.
-
(2002)
Inorg. Chem.
, vol.41
, pp. 4417-4423
-
-
Stadler, C.1
De Lacey, A.L.2
Hernandez, B.3
Fernandez, V.M.4
Conesa, J.C.5
-
46
-
-
0035799967
-
Theoretical study of ligand superhyperfine structure. Application to Cu(II) complexes
-
Neese F. Theoretical study of ligand superhyperfine structure. Application to Cu(II) complexes. J. Phys. Chem. A. 105:2001;4290-4299.
-
(2001)
J. Phys. Chem. A
, vol.105
, pp. 4290-4299
-
-
Neese, F.1
-
47
-
-
0035856078
-
2+: Comparison with proton ENDOR data
-
2+: comparison with proton ENDOR data. J. Phys. Chem. A. 105:2001;8333-8338.
-
(2001)
J. Phys. Chem. A
, vol.105
, pp. 8333-8338
-
-
Larsen, S.C.1
-
48
-
-
0035924829
-
A density functional study of EPR parameters for vanadyl complexes containing Schiff base ligands
-
Munzarova M., Kaupp M. A density functional study of EPR parameters for vanadyl complexes containing Schiff base ligands. J. Phys. Chem. B. 105:2001;12644-12652.
-
(2001)
J. Phys. Chem. B
, vol.105
, pp. 12644-12652
-
-
Munzarova, M.1
Kaupp, M.2
-
51
-
-
0037055021
-
1H ENDOR study
-
1H ENDOR study J. Am. Chem. Soc. 124:2002;8152-8162.
-
(2002)
J. Am. Chem. Soc.
, vol.124
, pp. 8152-8162
-
-
Epel, B.1
Slutter, C.2
Neese, F.3
Kroneck, P.M.H.4
Zumft, W.G.5
Pecht, I.6
Farver, O.7
Lu, Y.8
Goldfarb, D.9
-
54
-
-
0032479015
-
A-type centers: Ligand-field control of ground-state properties related to electron transfer
-
A-type centers: ligand-field control of ground-state properties related to electron transfer. J. Am. Chem. Soc. 120:1998;5246-5263.
-
(1998)
J. Am. Chem. Soc.
, vol.120
, pp. 5246-5263
-
-
Gamelin, D.R.1
Randall, D.W.2
Hay, M.T.3
Houser, R.P.4
Mulder, T.C.5
Canters, G.W.6
De Vries, S.7
Tolman, W.B.8
Lu, Y.9
Solomon, E.I.10
-
55
-
-
0034816325
-
A by X-ray absorption spectroscopy: Comparison to plastocyanin and relevance to electron transfer
-
A by X-ray absorption spectroscopy: comparison to plastocyanin and relevance to electron transfer. J. Am. Chem. Soc. 123:2001;5757-5767.
-
(2001)
J. Am. Chem. Soc.
, vol.123
, pp. 5757-5767
-
-
DeBeer George, S.1
Metz, M.2
Szilagyi, R.K.3
Wang, H.4
Cramer, S.P.5
Lu, Y.6
Tolman, W.B.7
Hedman, B.8
Hodgson, K.O.9
Solomon, E.I.10
-
56
-
-
0034802488
-
A site, studied by density functional theory
-
A site, studied by density functional theory. J Am Chem Soc 2000, 123:7866-7876.
-
(2000)
J Am Chem Soc
, vol.123
, pp. 7866-7876
-
-
Olsson, M.H.M.1
Ryde, U.2
-
57
-
-
0001479052
-
MCD C-term signs, saturation behavior and determination of band polarizations in randomly oriented systems with spin S≥1 /2. Applications to S=1 /2 and S=5 /2
-
This paper presents a general analysis of MCD intensities and shows how this information can be combined with ZFS calculations to obtained insight into the polarization of electronic transitions on the basis of data taken for randomly oriented molecules in solution.
-
Neese F., Solomon E.I. MCD C-term signs, saturation behavior and determination of band polarizations in randomly oriented systems with spin. S≥1 /2. Applications to S=1 /2 and S=5 /2 Inorg. Chem. 38:1999;1847-1865 This paper presents a general analysis of MCD intensities and shows how this information can be combined with ZFS calculations to obtained insight into the polarization of electronic transitions on the basis of data taken for randomly oriented molecules in solution.
-
(1999)
Inorg. Chem.
, vol.38
, pp. 1847-1865
-
-
Neese, F.1
Solomon, E.I.2
-
58
-
-
0032539185
-
3-: Electronic structure of the side-on ferric-peroxide bond and its relevance to reactivity
-
3-: Electronic structure of the side-on ferric-peroxide bond and its relevance to reactivity. J. Am. Chem. Soc. 120:1998;12829-12848.
-
(1998)
J. Am. Chem. Soc.
, vol.120
, pp. 12829-12848
-
-
Neese, F.1
Solomon, E.I.2
-
67
-
-
0037179981
-
57Fe Mössbauer spectra by density functional theory
-
••] deal with the prediction of Mössbauer ISs. The two studies by Noodleman are important applications. The other two papers are focused on interpretation and methodological aspects.
-
••] deal with the prediction of Mössbauer ISs. The two studies by Noodleman are important applications. The other two papers are focused on interpretation and methodological aspects.
-
(2002)
Inorg. Chim. Acta
, vol.337 C
, pp. 181-192
-
-
Neese, F.1
-
68
-
-
0012763175
-
Spin-polarised SCC-Xα calculations for electronic- and magnetic structure properties of [2Fe-2S] ferredoxin models
-
Bläs R., Guilin J., Bominaar E.L., Grodzicki M., Marathe V.R., Trautwein A.X. Spin-polarised SCC-Xα calculations for electronic- and magnetic structure properties of [2Fe-2S] ferredoxin models. J. Phys. B At. Mol. Phys. 20:1987;5267-5637.
-
(1987)
J. Phys. B At. Mol. Phys.
, vol.20
, pp. 5267-5637
-
-
Bläs, R.1
Guilin, J.2
Bominaar, E.L.3
Grodzicki, M.4
Marathe, V.R.5
Trautwein, A.X.6
-
69
-
-
33845378908
-
Models for ferredoxins: Electronic structures of iron-sulfur clusters with one, two and four iron atoms
-
Noodleman L., Norman J.G., Osborne J.H., Aizman A., Case D.A. Models for ferredoxins: electronic structures of iron-sulfur clusters with one, two and four iron atoms. J. Am. Chem. Soc. 107:1985;3418-3426.
-
(1985)
J. Am. Chem. Soc.
, vol.107
, pp. 3418-3426
-
-
Noodleman, L.1
Norman, J.G.2
Osborne, J.H.3
Aizman, A.4
Case, D.A.5
-
70
-
-
0014676266
-
Electronic structure and quadrupole splittings of ferrous ion in hemoglobin
-
Eicher H., Trautwein A.X. Electronic structure and quadrupole splittings of ferrous ion in hemoglobin. J. Chem. Phys. 50:1969;2540-2551.
-
(1969)
J. Chem. Phys.
, vol.50
, pp. 2540-2551
-
-
Eicher, H.1
Trautwein, A.X.2
-
71
-
-
0037067095
-
1H NMR, and DFT investigations of chloro- and phenyliron corrolates
-
1H NMR, and DFT investigations of chloro- and phenyliron corrolates J. Am. Chem. Soc. 124:2002;6636-6648.
-
(2002)
J. Am. Chem. Soc.
, vol.124
, pp. 6636-6648
-
-
Zakharieva, O.1
Schünemann, V.2
Gerdan, M.3
Licoccia, S.4
Cai, S.5
Walker, F.A.6
Trautwein, A.X.7
-
72
-
-
0001723277
-
Iron-57 NMR chemical shifts and Mössbauer quadrupole splittings in Metalloporphyrins, ferrocytochrome c, and myoglobins: A density functional theory investigation
-
Godbout N., Havlin R.H., Salzmann R., Debrunner P.G., Oldfield E. Iron-57 NMR chemical shifts and Mössbauer quadrupole splittings in Metalloporphyrins, ferrocytochrome c, and myoglobins: a density functional theory investigation. J. Phys. Chem. A. 102:1998;2342-2350.
-
(1998)
J. Phys. Chem. A
, vol.102
, pp. 2342-2350
-
-
Godbout, N.1
Havlin, R.H.2
Salzmann, R.3
Debrunner, P.G.4
Oldfield, E.5
-
74
-
-
0032495769
-
An experimental and density functional theoretical investigation of iron-57 Mössbauer quadrupole splittings in organometallic and heme-model compounds: Applications to carbomonoxy-heme protein structure
-
Havlin R.H., Godbout N., Salzmann R., Wojdelski M., Arnold W., Schulz C.E., Oldfield E. An experimental and density functional theoretical investigation of iron-57 Mössbauer quadrupole splittings in organometallic and heme-model compounds: applications to carbomonoxy-heme protein structure. J. Am. Chem. Soc. 120:1998;3114-3151.
-
(1998)
J. Am. Chem. Soc.
, vol.120
, pp. 3114-3151
-
-
Havlin, R.H.1
Godbout, N.2
Salzmann, R.3
Wojdelski, M.4
Arnold, W.5
Schulz, C.E.6
Oldfield, E.7
-
75
-
-
0032550617
-
57Fe Mössbauer and infrared spectroscopies
-
57Fe Mössbauer and infrared spectroscopies J. Am. Chem. Soc. 120:1998;4784-4797.
-
(1998)
J. Am. Chem. Soc.
, vol.120
, pp. 4784-4797
-
-
McMahon, M.T.1
DeDios, A.C.2
Godbout, N.3
Salzmann, R.4
Laws, D.D.5
Le, H.6
Havlin, R.H.7
Oldfield, E.8
-
77
-
-
0037336916
-
Metal and ligand hyperfine couplings in transition metal complexes. The effect of spin-orbit coupling as studied by coupled perturbed Kohn-Sham theory
-
in press
-
Neese F: Metal and ligand hyperfine couplings in transition metal complexes. The effect of spin-orbit coupling as studied by coupled perturbed Kohn-Sham theory. J Chem Phys 2003, in press.
-
(2003)
J Chem Phys
-
-
Neese, F.1
|