Verzeichnis der Veröffentlichungen: Michael C. Böhm€¦ · Verzeichnis der Veröffentlichungen:...

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Verzeichnis der Veröffentlichungen: Michael C. Böhm 1978 1. M.C. Böhm und R. Gleiter, Tetrahedron Lett. 1179-1182 (1978): Zur Tetrahedran- bildung aus Bicyclobutan-2,4-diyl. 2. P. Bischof, M.C. Böhm, R. Gleiter, R.A. Snow, C.W. Doecke und L.A. Paquette, J. Org. Chem. 43, 2387-2390 (1978): Evaluation of through-space interaction in 9-substituted pentacyclononane derivatives. 3. L.A. Paquette, L.W. Hertel, R. Gleiter und M.C. Böhm, J. Am. Chem. Soc. 100, 6510- 6512 (1978): Electronic control of stereoselectivity. 1. Singlet oxygen and related electrophilic additions to aryl-substituted 7-isopropylidenebenzonorbonenes. 4. M.C. Böhm und R. Gleiter, Chem. Ber. 111, 3516-3518 (1978): Das He(I)-Photoelek- tronenspektrum von 1,2,6,7-Cyclodecatetraen. Hinweis auf eine starke transannulare Wechselwirkung. 5. G.G. Christoph, J.L. Muthard, L.A. Paquette, M.C. Böhm und R. Gleiter, J. Am. Chem. Soc. 100, 7782-7784 (1978): Quantitative assessment of pp-σ overlap in a topologically convex triene. Electronic and crystal structure analysis of C 16 -hexaquinacene. 1979 6. M.C. Böhm und R. Gleiter, Tetrahedron 35, 675-679 (1979): Electronic structure and reactivity of propellanes. Photoelectron spectra of thia[4.4.3]-propellanes. 7. M.C. Böhm und R. Gleiter, J.C.S. Perkin II, 443-448 (1979): Model calculations on spiro- compounds with silicon and phosphorus as central atoms. 8. R. Gleiter, M.C. Böhm, A. Haaland, R. Johansen und J. Lusztyk, J. Organomet. Chem. 170, 285-292 (1979): Beryllocene, (C 5 H 5 ) 2 Be. The He(I) photoelectron spectrum and ab initio molecular orbital calculations. 9. M.C. Böhm, R. Gleiter und P. Schang, Tetrahedron Lett. 2575-2578 (1979): On the planarity of tetracyclo [5.5.1.0 4,13 0 10,13 ] tridecahexaene. 10. W.E. Fristad, T.R. Bailey, L.A. Paquette, R. Gleiter und M.C. Böhm, J. Am. Chem. Soc. 101, 4420-4423 (1979): Regiospecific photosensitized oxygenation of vinylsilanes. A method for converting saturated ketones to 1,2-transposed allylic alcohols. Possible role of silicon in directing the regioselectivity of epoxysilane cleavage reactions. 1980 11. K. Hafner, H.-G. Kläs und M.C. Böhm, Tetrahedron Lett. 41-44 (1980): Frontier orbital controlled cycloaddition of 2-azapentalenes.

Transcript of Verzeichnis der Veröffentlichungen: Michael C. Böhm€¦ · Verzeichnis der Veröffentlichungen:...

Page 1: Verzeichnis der Veröffentlichungen: Michael C. Böhm€¦ · Verzeichnis der Veröffentlichungen: Michael C. Böhm 1978 1. M.C. Böhm und R. Gleiter, Tetrahedron Lett. 1179-1182

Verzeichnis der Veröffentlichungen: Michael C. Böhm 1978 1. M.C. Böhm und R. Gleiter, Tetrahedron Lett. 1179-1182 (1978): Zur Tetrahedran-

bildung aus Bicyclobutan-2,4-diyl. 2. P. Bischof, M.C. Böhm, R. Gleiter, R.A. Snow, C.W. Doecke und L.A. Paquette, J. Org.

Chem. 43, 2387-2390 (1978): Evaluation of through-space interaction in 9-substituted pentacyclononane derivatives.

3. L.A. Paquette, L.W. Hertel, R. Gleiter und M.C. Böhm, J. Am. Chem. Soc. 100, 6510-

6512 (1978): Electronic control of stereoselectivity. 1. Singlet oxygen and related electrophilic additions to aryl-substituted 7-isopropylidenebenzonorbonenes.

4. M.C. Böhm und R. Gleiter, Chem. Ber. 111, 3516-3518 (1978): Das He(I)-Photoelek-

tronenspektrum von 1,2,6,7-Cyclodecatetraen. Hinweis auf eine starke transannulare Wechselwirkung.

5. G.G. Christoph, J.L. Muthard, L.A. Paquette, M.C. Böhm und R. Gleiter, J. Am. Chem.

Soc. 100, 7782-7784 (1978): Quantitative assessment of pp-σ overlap in a topologically convex triene. Electronic and crystal structure analysis of C16-hexaquinacene.

1979 6. M.C. Böhm und R. Gleiter, Tetrahedron 35, 675-679 (1979): Electronic structure and

reactivity of propellanes. Photoelectron spectra of thia[4.4.3]-propellanes. 7. M.C. Böhm und R. Gleiter, J.C.S. Perkin II, 443-448 (1979): Model calculations on spiro-

compounds with silicon and phosphorus as central atoms. 8. R. Gleiter, M.C. Böhm, A. Haaland, R. Johansen und J. Lusztyk, J. Organomet. Chem. 170, 285-292 (1979): Beryllocene, (C5H5)2Be. The He(I) photoelectron spectrum and

ab initio molecular orbital calculations. 9. M.C. Böhm, R. Gleiter und P. Schang, Tetrahedron Lett. 2575-2578 (1979): On the

planarity of tetracyclo [5.5.1.04,13010,13] tridecahexaene. 10. W.E. Fristad, T.R. Bailey, L.A. Paquette, R. Gleiter und M.C. Böhm, J. Am. Chem. Soc.

101, 4420-4423 (1979): Regiospecific photosensitized oxygenation of vinylsilanes. A method for converting saturated ketones to 1,2-transposed allylic alcohols. Possible role of silicon in directing the regioselectivity of epoxysilane cleavage reactions.

1980

11. K. Hafner, H.-G. Kläs und M.C. Böhm, Tetrahedron Lett. 41-44 (1980): Frontier orbital controlled cycloaddition of 2-azapentalenes.

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12. L.A. Paquette. R.V.C. Carr, M.C. Böhm und R. Gleiter, J. Am. Chem. Soc. 102, 1186- 1188 (1980): Electronic control of stereoselectivity. 3. Stereoselection operative in [4+2]π cycloadditions to cyclopentadiene rings fused at C2,C3 to bicyclic frameworks.

13. M.C. Böhm, R. Gleiter, F. Delgado-Pena und D.O. Cowan, Inorg. Chem. 19, 1081-1082

(1980): Photoelectron spectra of biferrocenylene and biferrocene. 14. E. Egert, H.J. Lindner, W. Hillen und M.C. Böhm, J. Am. Chem. Soc. 102, 3707-3713

(1980): Influence of substituents at the 5-position of the structure of uridine. 15. M.C. Böhm, R. Gleiter und C.D. Batich, Helv. Chim. Acta 63, 990-1005 (1980): The

photoelectron spectra of Ni, Pd, Pt-diallyl. 16. M.C. Böhm, R. Gleiter, G.L. Morgan, J. Lusztyk und K.B. Starowieyski, J. Organomet. Chem. 194, 257- 263 (1980): Electronic structure of metallocenes. 5. Photoelectron spectra of cyclopentadienyl-beryllium compounds. 17. M.C. Böhm und R. Gleiter, Z. Naturforsch. 35b, 1028-1030 (1980): The electronic

structure and the He(I) photoelectron spectrum of tricarbonyl-cyclooctatetraene-iron. 18. M.C. Böhm, J. Daub, R. Gleiter, P. Hofmann, M.F. Lappert und K. Öfele, Chem. Ber. 113,

3629-3646 (1980): Die He(I)-Photoelektronenspektren von Tetracarbonyleisen(0)- Komplexen mit Carbenen.

19. M.C. Böhm und R. Gleiter, Chem. Ber. 113, 3647-3655 (1980): Die He(I)-Photoelek-

tronenspektren von Bis(1,3-dien)monocarbonyleisenkomplexen. 20. M.C. Böhm, R.V.C. Carr, R. Gleiter und L.A. Paquette, J. Am. Chem. Soc. 102, 7218-

7228 (1980): Electronic control of stereoselectivity. 4. Effects of neighbouring fused bicyclic frameworks on the stereochemical outcome of Diels-Alder cycloadditions to cyclopentadiene rings.

21. L.A. Paquette, F. Bellamy, M.C. Böhm und R. Gleiter, J. Org. Chem. 45, 4913-4921

(1980): Electronic control of stereoselectivity. 6. Directionality of singlet oxygen addition to 1,4-dimethoxynaphthalenes laterally fused to bridged bicyclic systems.

22. M.C. Böhm und R. Gleiter, Tetrahedron 36, 3209-3217 (1980): Electronic structure and reactivity of propellanes. The stereochemistry of Diels-Alder-and related cycloadditions in the series of [4,4,2] and [4,4,3] propellanes; models and interpretations.

23. M.C. Böhm und R. Gleiter, Theor. Chim. Acta 57, 315-321 (1980): A Green's function

approach to the photoelectron spectrum of bis(π-allyl)nickel. 24. M.C. Böhm und R. Gleiter, J. Comput. Chem. 1, 407-416 (1980): INDO-type calculations

on the ground state and various ionic states of transition metal tricarbonyls.

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1981 25. M.C. Böhm, K.D. Sen und P.C. Schmidt, Chem. Phys. Letters 78, 357-360 (1981):

Molecular orbital electronegativity. 26. R. Gleiter, M.C. Böhm und M. Baudler, Chem. Ber. 114, 1004-1014 (1981): Photo- elektronenspektroskopische Untersuchungen an Phosphor-Drei- und –Vierring-Systemen.

27. M.C. Böhm und R. Gleiter, Z. Naturforsch. 36b, 498-500 (1981): The fluctional behaviour

of the P7-trianion - a molecular orbital study.

28. M.C. Böhm, M. Eckert-Maksic, R. Gleiter, J. Grobe und D. Le Van, Chem. Ber. 114, 2300-2308 (1981): Die He(I)-Photoelektronenspektren von (CH3)2PSCH3, (CH3)2AsSCH3, (CH3)2AsSeCH3 und (CH3)2PSeCH3.

29. M.C. Böhm und R. Gleiter, Theor. Chim. Acta 59, 127-151 (1981): A CNDO/INDO

molecular orbital formalism for the elements H to Br. Theory. 30. M.C. Böhm und R. Gleiter, Theor. Chim. Acta 59, 153-179 (1981): A CNDO/INDO

molecular orbital formalism for the elements H to Br. Applications. 31. M.C. Böhm, Chem. Phys. Letters 81, 284-288 (1981): Electron correlation in weakly

coupled transition metal dimers: Di-h3,-h3'- cyclooctatetraenedinickel.

32. M.C. Böhm, Theor. Chim. Acta 59, 609-624 (1981): A simple extension of the external Magnasco-Perico localization procedure to the virtual MO-space.

33. M.C. Böhm, Z. Naturforsch. 36a, 859-867 (1981): Intramolecular electron transfer in

nonconjugated polyenes. 34. M.C. Böhm, Ber. Bunsenges. Phys. Chem. 85, 755-768 (1981): Electron correlation in

weakly coupled transition metal compounds: Poly-decker systems. 35. M.C. Böhm, Chem. Phys. 60, 277-285 (1981): Electron correlation in weakly coupled

binuclear transition metal compounds: Cyclopentadienyl-allyl-cyclobutadiene-dinickel. 36. M.C. Böhm, Chem. Phys. Letters 83, 533-538 (1981): On the non-validity of the Hartree-

Fock (HF) picture in metallocenes. 37. M.C. Böhm, Theor. Chim. Acta 60, 233-269 (1981): Electron correlation in weakly

coupled transition metal dimers: Bimetallocenylenes and bimetallocenes. 38. M.C. Böhm, Z. Naturforsch. 36a, 1205-1212 (1981): ∆SCF and transition operator (TO)

calculations in the theoretical determination of vertical ionization energies in transition metal compounds.

39. L.A. Paquette, L.W. Hertel, R. Gleiter, M.C. Böhm, M.A. Beno und G.G. Christoph,

J. Am. Chem. Soc. 103, 7106-7121 (1981): Electronic control of stereoselectivity. 8. The stereochemical course of electrophilic additions to aryl-substituted 9-isopropylidene-benzonorbornenes.

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40. L.A. Paquette, F. Bellamy, G.J. Wells, M.C. Böhm und R. Gleiter, J. Am. Chem. Soc. 103,

7122-7133 (1981): Electronic control of stereoselectivity. 9. The stereochemical course of electrophilic additions to aryl-substituted benzobicyclo[2.2.2]octadienes.

41. M.C. Böhm, Z. Naturforsch. 36a, 1361-1366 (1981): An INDO MO study on the ground

state and the cationic states of cyclopentadienyl nickel nitrosyl.

1982 42. M.C. Böhm und R. Gleiter, Chem. Phys. 64, 183-191 (1982): The electronic structure and

the He(I) photoelectron spectrum of bis(π-pentadienyl)dinickel.

43. M.C. Böhm, Ber. Bunsenges. Phys. Chem. 86, 56-63 (1982): Calculated Koopmans' defects for transition metal compounds in the framework of an effective semiempirical Hamiltonian: Bis(π-pentadienyl)dinickel.

44. M.C. Böhm, M. Eckert-Maksic, R. Gleiter, G.E. Herberich und B. Hessner, Chem. Ber.

115, 754-763 (1982): Die Elektronenstruktur und das He(I)-Photoelektronen-Spektrum von (Cyclopentadienyl)-(1,4-dimethyl-1,4-dibora-2,5-cyclohexadien)cobalt.

45. M.C. Böhm, Theor. Chim. Acta 60, 455-494 (1982): Intramolecular electron-hole transfer in binuclear transition metal compounds - theoretical methods and model studies.

46. M.C. Böhm, P.C. Schmidt und K.D. Sen, J. Molec. Struct. (Theochem) 87, 43-52 (1982):

Molecular orbital electronegativities of transition metal fragments: A MO approach based on the transition operator method.

47. M.C. Böhm und R. Gleiter, J. Organomet. Chem. 228, 1-13 (1982): Electronic structure of

organometallic compounds; XV. Lithium as ligand in transition metal compounds; an INDO MO investigation.

48. M.C. Böhm, Z. Naturforsch. 37a, 241-247 (1982): The validity of the Hartree-Fock (HF)

picture in diamagnetic binuclear transition metal compounds: Trans[(η5-C5H5)Fe(CO)2]2. 49. M.C. Böhm, R. Gleiter und W. Petz, Inorg. Chim. Acta 59, 255-259 (1982): The He(I)

photoelectron spectrum of Fe(CO)4CS. 50. M.C. Böhm, M. Eckert-Maksic, R.D. Ernst, D.R. Wilson und R. Gleiter, J. Am. Chem.

Soc. 104, 2699-2707 (1982): Electronic structure of bis-(pentadienyl)iron. Semiempirical calculations and photoelectron spectra.

51. M.C. Böhm und R. Gleiter, J. Comput. Chem. 3, 140-153 (1982): Koopmans' defects in

metal group VIII carbonyls - a many-body approach. 52. M.C. Böhm, Chem. Phys. 67, 255-274 (1982): The parameter dependence of calculated

Koopmans' defects in the framework of a model Hamiltonian verified in the case of transition metal compounds.

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53. M.C. Böhm, J. Molec. Struct. (Theochem) 87, 335-343 (1982): Time-dependant perturbation theory in transannular π-systems.

54. M.C. Böhm, Inorg. Chim. Acta 61, 19-24 (1982): The electronic structure and the photo-

electron spectrum of (tetramethylallene) iron tetracarbonyl. 55. M.C. Böhm, Chem. Phys. Letters 89, 126-130 (1982): A simple self-consistent electrostatic

field approximation for neighbour strand interactions in band structure calculations. 56. M.C. Böhm, Z. Physik. Chem. (Neue Folge) 129, 149-159 (1982): The electronic structure

of bis(ß-dithioketonato)nickel(II) in the ground state and the cationic hole states - a semi- empirical INDO MO investigation.

57. M.C. Böhm, Mol. Phys. 46, 683-706 (1982): Electron correlation and Hartree-Fock (HF) instabilities in polynuclear bis(π-polyenyl)nickel clusters - an INDO MO investigation.

58. M.C. Böhm, J. Molec. Struct. (Theochem) 89, 165-176 (1982): The electronic structure of

tricarbonyl(norbornadiene)iron. A semiempirical INDO MO study.

59. M.C. Böhm, Inorg. Chim. Acta 62, 171-182 (1982): The photoelectron spectra of bis(cyclopentadienyl)titanium derivatives - a Green's function approach.

60. M.C. Böhm, Theor. Chim. Acta 61, 539-558 (1982): On the quantum chemical origin for

the nonvalidity of Koopmans' theorem in transition metal compounds. 61. M.C. Böhm, Z. Naturforsch. 37a, 1193-1204 (1982): The electronic structure of closed

shell metallocenes in the ground state and the cationic hole-states. 62. M.C. Böhm, Int. J. Quantum Chem. 22, 939-970 (1982): Reorganization effects in the

photoelectron spectra of transition metal compounds - a Green's function study in the framework of a variable INDO Hamiltonian.

63. R. Gleiter, M.C. Böhm und E. Vogel, Angew. Chem. 94, 925-926 (1982); Angew. Chem.

Int. Ed. Engl. 21, 922-923 (1982): MO-Modell zur Stereochemie der Bromierung von 1,6- Methano[10]annulen.

1983 64. M.C. Böhm, Inorg. Chim. Acta 68, 63-67 (1983): A Green's function approach to the

photoelectron spectrum of irontetracarbonyl dibromide: Fe(CO)4Br2. 65. M.C. Böhm, Solid State Commun. 45, 117-120 (1983): An INDO crystal orbital approach

to the one-dimensional porphyrinatonickel(II) system. 66. M.C. Böhm, Phys. Letters A 93, 205-208 (1983): The band structure of polyferrocenylene. 67. M.C. Böhm, Inorg. Chem. 22, 83-92 (1983): A Green's function approach to the photo-

electron spectra of transition metal carbonyls.

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68. M.C. Böhm, Theor. Chim. Acta 62, 351-372 (1983): A CNDO/INDO crystal orbital model for transition metal polymers of the 3d series - basis equations.

69. M.C. Böhm, Theor. Chim. Acta 62, 373-396 (1983): A CNDO/INDO crystal orbital model

for transition metal polymers of the 3d series - the band structure of nickel(II)glyoximate.

70. R. Gleiter und M.C. Böhm, Pure Appl. Chem. 55, 237-244 (1983): Regio- and stereo- selectivity in Diels-Alder reactions. Theoretical considerations.

71. M.C. Böhm, J. Molec. Struct. (Theochem) 92, 73-92 (1983): The electronic structure of

transition metal tricarbonyl derivatives in the ground state and the cationic hole states. A semiempirical INDO MO investigation based on the Green's function formalism.

72. M.C. Böhm, J. Phys. C: Solid State Phys. 16, 1631-1647 (1983): The band structure of bis-

(1,2-benzoquinonedioximato)nickel(II) - a crystal orbital approach based on the INDO approximation.

73. M.C. Böhm, Phys. Letters A 94, 371-374 (1983): A semiempirical self-consistent-field Hartree-Fock crystal orbital approach to the infinite tetraza porphyrin nickel(II) system.

74. M.C. Böhm und R. Gleiter, Angew. Chem. 95, 334-335 (1983); Angew. Chem Int. Ed.

Engl. 22, 329-330 (1983): Schweratomeffekt bei den Photoelektronenspektren von Übergangsmetallkomplexen.

75. R. Gleiter, M.C. Böhm, A. de Meijere und T. Preuss, J. Org. Chem. 48, 796-802 (1983):

Electronic structure and reactivity of homobarrelene derivatives. 76. M.C. Böhm, Chem. Phys. 76, 1-14 (1983): A crystal orbital investigation on the one-

dimensional bis(glyoximato)pyrazine-iron system. 77. M.C. Böhm und H. Vogler, Solid State Commun. 46, 201-204 (1983): Band structure

properties of one-dimensional donor-acceptor model polymers. 78. M.C. Böhm, R. Gleiter, W. Adam und N. Narita, Z. Naturforsch. 38b, 501-503 (1983):

The photoelectron spectra of cyclic peroxylactones. 79. J. Edwin, M. Bochmann, M.C. Böhm, D.E. Brennan, W.E. Geiger, C. Krüger, J. Pebler,

H. Pritzkow, W. Siebert, W. Swiridoff, H. Wadepohl, J. Weiss und U. Zenneck, J. Am. Chem. Soc. 105, 2582-2598 (1983): Triple-decker sandwiches. Syntheses, reactivity, electrochemistry, and X-ray crystal and electronic structures of bis(cyclopentadienylmetal)- µ-1,3-diborolenyl complexes with 29-34 valence electrons.

80. L.A. Paquette, T.M. Kravetz, M.C. Böhm und R. Gleiter, J. Org. Chem. 48, 1250-1257

(1983): Stereochemically specific Diels-Alder additions to norbornyl- and norbornenyl- fused fulvene systems.

81. L.A. Paquette, P. Charumlind, T.M. Kravetz, M.C. Böhm und R. Gleiter, J. Am. Chem.

Soc. 105, 3126-3135 (1983): Long-range control by norbornane frameworks of cyclo- pentadienide reactivity. Stereoselective capture of electrophiles by tricyclo[5.2.1.02,6] -deca-3,8-dienyl anions.

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82. L.A. Paquette, P. Charumlind, M.C. Böhm, R. Gleiter, L.S. Bass und J.Clardy, J. Am.

Chem. Soc. 105, 3136-3147 (1983): Stereoselectivity of Diels-Alder cycloadditions to norbornyl- and norbornenyl-fused spirocyclic cyclopentadiene systems.

83. L.A. Paquette, P.C. Hayes, P. Charumlind, M.C. Böhm, R. Gleiter und J.F. Blount, J. Am.

Chem. Soc. 105, 3148-3161 (1983): Role of pendant methyl groups in controlling the rate and the stereochemical outcome of Diels-Alder additions to tricyclo[5.2.1.02,6]decadienes and -trienes.

84. M.C. Böhm, R. Gleiter, J. Grobe und D. Le Van, J. Organomet. Chem. 247, 203-218

(1983): Electronic structure of transition metal compounds. XXIII. Theoretical and spectroscopical investigations of heteroligand pentacarbonyl complexes of group VIa transition metals.

85. M.C. Böhm, Solid State Commun. 46, 709-712 (1983): A method for the calculation of

improved band gaps in the crystal orbital formalism. 86. M.C. Böhm und H. Vogler, Phys. Letters A 96, 41-44 (1983): Band structures of one-

dimensional mixed donor-acceptor systems: A semiempirical INDO crystal orbital study. 87. M.C. Böhm, J. Chem. Phys. 78, 7044-7064 (1983): Electronic reorganization in the

photoelectron spectra of transition metal compounds. 88. M.C. Böhm, R. Gleiter und H. Berke, J. Electron Spectrosc. Relat. Phenom. 31, 261-274

(1983): Electronic structure of dicarbonyl(cyclopentadienyl)-manganacumulene complexes.

89. M.C. Böhm, Z. Physik. Chem. (Neue Folge) 133, 25-36 (1983): The band structure of

slipped bis(glyoximato)nickel(II). 90. M.C. Böhm, J. Phys. B: At. Mol. Phys. 16, L397-L403 (1983): On the validity of the

Hartree-Fock (HF) approximation in binuclear transition metal complexes. HF instabilities as a function of the magnitude of the electron-electron interaction.

91. H. Vogler und M.C. Böhm, Mol. Phys. 49, 945-961 (1983): On the validity of the Hartree-

Fock approximation in donor-acceptor compounds. The TTF/TCNQ system. 92. M.C. Böhm, R. Gleiter, F. Delgado-Pena und D.O. Cowan, J. Chem. Phys. 79, 1154-1165

(1983): The electronic structure and the He(I) photoelectron spectra of biferrocenylene and biferrocene.

93. R. Gleiter, M.C. Böhm, M. Eckert-Maksic, W. Schäfer, M. Baudler, Y. Aktalay, G. Fritz

und K.-D. Hoppe, Chem. Ber. 116, 2972-2982 (1983): The electronic structure of phosphorus cages with the nortricyclane skeleton - model calculations and photoelectron spectroscopic investigations.

94. M.C. Böhm, Int. J. Quantum Chem. 24, 185-237 (1983): Symmetry breaking in the

Hartree-Fock (HF) approximation for binuclear transition metal compounds - a theoretical investigation based on a variable model operator.

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95. M.C. Böhm und H. Vogler, Phys. Rev. B 28, 3342-3361 (1983): Model calculations on the

band structure of one-dimensional mixed donor-acceptor systems. 96. M.C. Böhm, R. Gleiter, T.A. Albright und V. Sriyunyongwat, Mol. Phys. 50, 113-128

(1983): The low-lying cationic hole states of η3-allyl tetracarbonyl complexes of Mn and Re. Photoelectron spectra and Green's function calculations.

97. M. Ohsaku, M.C. Böhm, T. Okuda und H. Negita, J. Molec. Struct. (Theochem) 104, 253-

257 (1983): Electronic structure of the copper(I) halide complexes with phosphine. 98. P.C. Schmidt und M.C. Böhm, Ber. Bunsenges. Phys. Chem. 87, 925-932 (1983): Atomic

and molecular orbital electronegativity models based on the transition state and transition operator approaches.

99. M.C. Böhm, Physica B 122, 302-314 (1983): The band structure of tetrathio-squarato-

nickel(II). 100. J. Edwin, M.C. Böhm, N. Chester, D.M. Hoffman, R. Hoffmann, H. Pritzkow, W. Siebert,

K. Stumpf und H. Wadepohl, Organometallics 2, 1666-1674 (1983): Complexes with interactions between metals and aliphatic groups of boron compounds. 1. Synthesis and reactivity of (η5-cyclo-pentadienyl)cobalt η5-1,3-diborolene complexes, a novel type of sandwich compounds with pentacoordinated carbon atoms. Molecular structure of (η5- cyclopentadienyl)cobalt 1,3,4,5,-tetraethyl-2-methyl -1,3-diborolene. Extended Hückel and INDO MO studies.

101. M.C. Böhm, R.D. Ernst, R. Gleiter und D.R. Wilson, Inorg. Chem. 22, 3815-3821 (1983): Preparation, physical nature, and theoretical studies of teterakis(3-methylpentadienyl) trimanganese, Mn3(3-CH3C5H6)4.

102. M.C. Böhm, Phys. Letters A 99, 239-242 (1983): The band structure of tetraza porphin

polysiloxane. 103. M.C. Böhm, Phys. Rev. B 28, 6914-6926 (1983): Comparative study on the band structures

of tetraza porphin nickel(II) and porphyrinato nickel(II). A crystal orbital approach based on a semiempirical Hartree-Fock self-consistent-field model.

104. R. Gleiter und M.C. Böhm, in: Stereochemistry and reactivity of systems containing π-

electrons, Herausgeber: W.H. Watson (Verlag Chemie Weinheim, 1983), Seite 105-146: Regio- and stereoselectivity in Diels-Alder reactions. Theoretical considerations.

1984 105. H. Vogler und M.C. Böhm, Chemica Scripta 23, 29-33 (1984): Theoretical study of band

structures of one-dimensional mixed donor-acceptor systems. 106. K.D. Sen, M.C. Böhm und P.C. Schmidt, J. Molec. Struct. (Theochem) 106, 271-276

(1984): Nature of the Li-C bond in simple organolithium compounds: A transition operator-based MO electronegativity approach.

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107. M.C. Böhm, phys. stat. sol. (b) 121, 255-264 (1984): Symmetry breaking in organometallic

polymers due to interchain interactions. 108. M.C. Böhm, Z. Naturforsch. 39a, 223-246 (1984): Model calculations on one-dimensional

(1D) poly-decker sandwich compounds. A crystal orbital investigation based on the tight- binding formalism.

109. R. Gleiter, P. Bischof, M.C. Böhm, R. Guilard und H. Yamaguchi, Bull. Chem. Soc. Jpn.

57, 856-861 (1984): The electronic structure of heterotropones. Photoelectron spectra and molecular orbital calculations.

110. M.C. Böhm, J. Chem. Phys. 80, 2704-2715 (1984): A semiempirical crystal orbital

investigation of the one-dimensional polyferrocenylene system. 111. M.C. Böhm, J. Phys. C: Solid State Phys. 17, 2091-2105 (1984): The electronic structure

and the solid state properties of the one-dimensional tetrazaporphin nickel(II) system. A self-consistent-field Hartree-Fock crystal orbital approach based on a semiempirical Hamiltonian.

112. R. Gleiter, M.C. Böhm und R.D. Ernst, J. Electron. Spectrosc. Relat. Phenom. 33, 269-278

(1984): The He(I) photoelectron spectrum of bis(pentadienyl)iron: A comparison with the ferrocene spectrum.

113. M.C. Böhm, Chem. Phys. 86, 17-30 (1984): A crystal orbital study of the one-dimensional

metallomacrocycles tetrazaporphin polysiloxane and tetrazaporphin polygermyloxane. 114. M.C. Böhm, P. Bickert, K. Hafner und V. Boekelheide, Proc. Natl. Acad. Sci. USA 81,

2589-2591 (1984): Model calculations on the interaction of two parallel antiaromatic 4n π- electron systems.

115. M.C. Böhm, Phys. Letters A 102, 121-126 (1984): The electronic structure of the one-

dimensional tetrahedrally distorted porphyrinato nickel(II) system. 116. M.C. Böhm, Physica B 124, 203-217 (1984): Solid state phase transitions in linear

transition metal polymers: M-M vs. M-L-M modification in bisglyoximato nickel(II). 117. M.C. Böhm, Int. J. Quantum Chem. 25, 817-851 (1984): The band structure of porphyrin- ato nickel(II). A semiempirical crystal orbital study based on the tight-binding formalism. 118. M.C. Böhm, Chem. Phys. Letters 107, 322-329 (1984): A semiempirical self-consistent-

field Hartree-Fock crystal orbital investigation on highly puckered porphyrinato nickel(II) backbones.

119. M.C. Böhm, Physica B 124, 327-351 (1984): Neighbourstrand interactions in one-

dimensional crystal orbital calculations on organometallic polymers - the tetrathiosquarato nickel(II) system.

120. M.C. Böhm, J. Chem. Phys. 81, 855-864 (1984): Symmetry violations in partially oxidized

one-dimensional (1D) transition metal polymers. The Ni(CN)42− system.

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121. U. Koelle, B. Fuss, M.V. Rajasekharan, B.L. Ramakrishna, J.H. Ammeter und M.C. Böhm,

J. Am. Chem. Soc. 106, 4152-4160 (1984): Pentamethyl-cyclopentadienyl transition metal complexes. Electrochemistry of transition metal π-complexes. 7. Cyclopentadienyl(arene)- cobalt cations: Preparation, electrochemical reduction, and spectroscopic investigation of the paramagnetic d7 monocations.

122. M.C. Böhm, Z. Physik B: Condensed Matter 56, 99-110 (1984): Stabilization of mixed

valence states in partly oxidized one-dimensional transition metal systems. 123. M.C. Böhm, J. Phys. B: At. Mol. Phys. 17, 3103-3115 (1984): On the importance of orbital relaxation and correlation in the photelectron spectra of transition metal complexes. 124. M.C. Böhm, Physica B 125, 1-20 (1984): Solid state phase transitions in linear transition

metal polymers: Variations in the unit cell dimension in bisglyoximatonickel(II). 125. H. Vogler und M.C. Böhm, Theor. Chim. Acta 66, 51-64 (1984): The electronic structure

of some extended conjugated electron acceptors within the Hartree-Fock approximation and beyond the mean-field approach as verified by the Hartree-Fock instabilities.

126. M.C. Böhm, phys. stat. sol. (b) 125, 311-322 (1984): A crystal orbital (CO) model for low-

dimensional segregated donor and acceptor stacks. 127. M.C. Böhm, Z. Naturforsch. 39a, 807-829 (1984): Symmetry violations in partially

oxidized one-dimensional (1D) transition metal polymers. Metal-ligand-metal (M-L-M) bridged systems.

128. M.C. Böhm, R. Ramírez, R. Nesper und H.G. von Schnering, Phys. Rev. B 30, 4870-4873

(1984): Tight-binding approach to the solid state structure of the complex Zintl-phase Li12Si7.

1985 129. M.C. Böhm, phys. stat. sol. (b) 127, 209-220 (1985): Consistent evaluation of long-range

and short-range contributions to the quasi-particle energies of transition metal solids. 130. K.D. Sen, P.C. Schmidt und M.C. Böhm, J. Phys. B: At. Mol. Phys. 18, L35-L38 (1985):

Absolute hardness of ground and hybridized states of atoms. 131. M.C. Böhm, Int. J. Quantum Chem. 27, 323-374 (1985): A theoretical investigation of

electron correlation and relaxation in organometallic polymers. 132. M.C. Böhm, Z. Naturforsch. 40a, 195-221 (1985): On the role of the nonlocal Hartree-

Fock (HF) exchange in narrow-band materials. 133. M.C. Böhm, Physica B 128, 281-288 (1985): The band structure of the one-dimensional

tetrathiotetracene system. 134. R. Ramírez, R. Nesper, H.G. von Schnering und M.C. Böhm, Chem. Phys. 95, 17-35

(1985): The solid state electronic structure and the nature of the chemical bond of the

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ternary Zintl-phase Li8MgSi6. A tight-binding analysis. 135. K. Köhler, H.J. Queisser, U. Hönle, H.G. von Schnering und M.C. Böhm, Phys. Rev. B 31,

6514-6520 (1985): Optical and electrical properties of the silver cluster compound (Ag6Ge4P12)Ge6.

136. M.C. Böhm, R. Ramírez, R. Nesper und H.G. von Schnering, Ber. Bunsenges. Phys. Chem. 89, 465-481 (1985): The electronic structure and the nature of chemical bond of crystalline Li12Si7. A semiempirical crystal orbital (CO) approach based on the self-consistent-field (SCF) approximation in the Hartree-Fock (HF) scheme applied to one-dimensional (1D) subunits of the Li12Si7 solid.

137. M.C. Böhm, R. Gleiter, G.E. Herberich und B. Hessner, J. Phys. Chem. 89, 2129-2138

(1985): Photoelectron spectra of transition metal-1-methylborinato complexes in the outer valence region; semiempirical model calculations based on Green's function formalism.

138. W. Wojnowski, K. Peters, M.C. Böhm und H.G. von Schnering, Z. anorg. allg. Chem.

523, 169-179 (1985): Die Struktur des Spiro-bis(ethylendithia)-silans. 139. F. Pfirsch und M.C. Böhm, Chem. Phys. 98, 89-98 (1985): On the accuracy of Fourier

transformations in crystal orbital approaches. 140. M.C. Böhm, phys. stat. sol. (b) 131, 309-318 (1985): Evaluation of suitable mean-field

Hartree-Fock) representations for perturbational studies of disordered solids. 141. F. Pfirsch, M.C. Böhm und P. Fulde, Z. Physik B: Condensed Matter 60, 171-183 (1985):

Electron correlations in hydrocarbon molecules. 142. P.C. Schmidt, M.C. Böhm und Al. Weiss, Ber. Bunsenges. Phys. Chem. 89, 1330-1340

(1985): An orbital fragmentation of static dipole polarizabilities of atoms of the first three rows. Ground state and valence state properties.

143. P. Vargas, H. Kronmüller und M.C. Böhm, Z. Physik. Chem. (Neue Folge) 143, 229-245

(1985): Hydrogen trapping by substitutional impurities in transition metals.

1986 144. M.C. Böhm und R. Gleiter, Chem. Phys. Letters 123, 87-91 (1986): The photoelectron

spectrum of bis(π-allyl)nickel. A comparison between semiempirical and ab initio Green's function methods.

145. R. Ramírez und M.C. Böhm, phys. stat. sol. (b) 135, 661-667 (1986): An efficient

technique for the evaluation of lattice sums in crystal orbital (CO) calculations. 146. W. Borrmann, A.M. Oles, F. Pfirsch, P. Fulde und M.C. Böhm, Chem. Phys. 106, 11-26

(1986): Electron correlations in molecules. I. Bond orbital approximation. 147. A.M. Oles, F. Pfirsch, W. Borrmann, P. Fulde und M.C. Böhm, Chem. Phys.106, 27-38

(1986): Electron correlations in molecules. II. General trends derived for isoelectronic series.

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148. M.C. Böhm und R. Ramírez, Chem. Phys. 106, 213-224 (1986): The band structure of

Ni(H5C3B2). An example for energetic stabilization due to dimerization. 149. K. Hafner, B. Stowasser, H.-P. Grimmer, S. Fischer, M.C. Böhm und H.J. Lindner, Angew.Chem. 98, 646-648 (1986); Angew. Chem. Int. Ed. Engl. 25, 630-632 (1986): Synthese und Eigenschaften von 1,3,5,7-Tetra-tert-butyl-s-indacen. 150. R. Ramírez und M.C. Böhm, Int J. Quantum Chem. 30, 391-411 (1986): Simple geometric

generation of special points in Brillouin-zone integrations. Two-dimensional Bravais lattices.

151. M.C. Böhm und P.C. Schmidt, Ber. Bunsenges. Phys. Chem. 90, 913-919 (1986):

Electronegativities and hardnesses of the main-group elements from density functional theory: Dependence on the hybridization of the chemical bond.

152. A.M. Oles, F. Pfirsch, P. Fulde und M.C. Böhm, J. Chem. Phys. 85, 5183-5193 (1986): A

method of calculating electron correlations for large molecules involving C, N, and H atoms.

153. R. Ramírez, R. Nesper, H.G. von Schnering und M.C. Böhm, Z. Naturforsch. 41a, 1267-

1282 (1986): The electronic structure of crystalline Li21Si5. A cluster approach to a γ- brass structure.

154. P. Vargas, H. Kronmüller und M.C. Böhm, J. Phys. F: Met. Phys. 16, L275-L281 (1986): Charge distribution in Ni6H, Ni14H and Ni38H clusters.

1987 155. S. Fleck, M.C. Böhm und Al. Weiss, Z. Naturforsch. 42a, 57-66 (1987): Dielectric and

pyroelectric properties of ammonium hydrogen-DL-malate monohydrate, NH4(C4H5O5)∗H2O.

156. R. Ramírez, R. Nesper, H.G. von Schnering und M.C. Böhm, J. Phys. Chem. Solids 48,

51-56 (1987): On the validity of formal electron counting rules in lithium silicides. 157. A.M. Oles, F. Pfirsch, P. Fulde und M.C.Böhm, Z. Physik B: Condensed Matter 66, 359-

362 (1987): Strength of electron correlations in different types of chemical bonds. 158. M.C. Böhm und A.M. Oles, Chem. Phys. Letters 137, 166-170 (1987): Transferability of

interatomic correlation energies.

159. M.C. Böhm, Lecture Notes in Chemistry, Vol. 45: One-dimensional organometallic materials. An analysis of electronic structure effects; Springer Verlag, Berlin, Heidelberg, New York, London, Paris, Tokyo 1987; 181 Seiten.

160. R. Ramírez, R. Nesper, H.G. von Schnering und M.C. Böhm, Z. Naturforsch. 42a, 670-682

(1987): Band structure calculations of two-dimensional models of the phases LiBC and CaAl2Si2.

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161. M.C. Böhm, R. Ramírez und A.M. Oles, Ber. Bunsenges. Phys. Chem. 91, 717-724

(1987): The one-dimensional band structure of (tetraza-porphyrinato)-iron(II). 162. K.D. Sen, M.C. Böhm und P.C. Schmidt, Struct. Bonding 66, 99-123 (1987): Electronega-

tivities of atoms and molecular fragments. 163. A.M. Oles, P. Fulde und M.C. Böhm, Chem. Phys. 117, 385-403 (1987): Electronic

correlations in molecules. III. Strength of electronic correlations in localized and aromatic bonds of main-group atoms.

164. M.C. Böhm, R. Ramírez und A.M. Oles, Chem. Phys. 117, 405-413 (1987): The band

structure of the one-dimensional (tetrazaporphyrinato)cobalt(II). A semiempirical self- consistent-field crystal orbital approach.

165. C. Elsässer, M. Fähnle, E.H. Brandt und M.C. Böhm, J. Phys. F: Met. Phys. 17, L301-

L304 (1987): Energetics of Al13, Cu13, and Ni13 clusters of various symmetries. 166. P. Vargas, H. Kronmüller und M.C. Böhm, phys. stat. sol. (b) 144, 305-313 (1987): H2-

dissociation in nickel - a cluster model. 167. S. Fleck, M.C. Böhm, N. Weiden und Al. Weiss, Ber. Bunsenges. Phys. Chem. 91, 1167-

1175 (1987): Hydrogen bonds in ammonium hydrogen-DL-malate monohydrate studied by 2H-NMR, IR- and LCAO-MO calculations.

168. R. Ramírez und M.C. Böhm, Z. Naturforsch. 42a, 1346-1356 (1987): Band structures of

intercalation compounds. The system (NH4)(NH3)3(TiS2)4. 169. G. Bubeck, A.M. Oles, M.C. Böhm und P. Fulde, Jpn. J. Appl. Phys. 26, Supplement 26-

3, 2115-2116 (1987): Determination of electron correlations in the La-Ba-Cu-O and Y-Ba- Cu-O systems.

1988 170. A.M. Oles, F. Pfirsch und M.C. Böhm, Chem. Phys. 120, 65-77 (1988): A simple method

to calculate the correlation energy in molecules based on the bond orbital approximation. 171. R. Ramírez und M.C. Böhm, Int. J. Quantum Chem. 34, 47-71 (1988): A crystal orbital

approach for two- and three-dimensional solids on the basis of CNDO/INDO Hamiltonians. Basis equations.

172. R. Ramírez und M.C. Böhm, Int. J. Quantum Chem. 34, 73-84 (1988): The two-

dimensional band structure of (polyphthalocyaninato)Ni(II). 173. R. Ramírez und M.C. Böhm, phys. stat. sol. (b) 149, K135-K140 (1988): Analytic

expressions for the one-center elements of Compton profiles. Slater-type orbitals. 174. C. Elsässer, M. Fähnle, E.H. Brandt und M.C. Böhm, J. Phys. F: Met. Phys. 18, 2463-2477

(1988): Theory of local magnetic anisotropy in amorphous alloys.

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175. R. Ramírez und M.C. Böhm, Int. J. Quantum Chem. 34, 571-594 (1988): The use of

symmetry in reciprocal space integrations. Asymmetric units and weighting factors for numerical integration procedures in any crystal symmetry.

176. M.C. Böhm, Chem. Phys. 128, 457-477 (1988): The solid-state electronic structure of

intercalation compounds: The system Mg(Ti3S4)2.

1989 177. M.C. Böhm, C. Elsässer, M. Fähnle und E.H. Brandt, Chem. Phys. 130, 65-87 (1989):

Local magnetic anisotropy in amorphous transition metals. A problem of metal physics treated with methods of quantum chemistry.

178. M.C. Böhm, G. Bubeck und A.M. Oles, Z. Naturforsch. 44a, 117-124 (1989): A model study of instabilities present in the mean-field description and in linearized correlation schemes.

179. M.C. Böhm, G. Bubeck und A.M. Oles, Chem. Phys. 135, 27-36 (1989): Charge

fluctuations in high-Tc superconducting cuprates. A reformulation of the "symmetry dilemma" of the mean-field approximation.

180. G. Bubeck, A.M. Oles und M.C. Böhm, Z. Physik B: Condensed Matter 76, 143-151

(1989): On the strength of electron correlations in high-Tc superconducting copper oxides. 181. A.M. Oles, P. Fulde und M.C. Böhm, Z. Physik B: Condensed Matter 76, 238-245 (1989):

Physical picture of electron correlations in three-center four-electron bonds. 182. A.G. Staib und M.C. Böhm, J. Chem. Phys. 91, 1961-1973 (1989): The temperature-

dependence of the direct current electrical conductivity in quasi one-dimensional organic metals.

183. M. Fähnle, C. Elsässer, J. Furthmüller, R. Pawellek, E.H. Brandt und M.C. Böhm, Physica

B 161, 225-231 (1989): Local magnetic anisotropy and magnetostriction in amorphous ferromagnets.

1990 184. M.C. Böhm, Physica C 169, 152-168 (1990): A comparative theoretical analysis of super-

conducting organic charge transfer salts and high-Tc cuprates. 185. M.C. Böhm und A. Staib, Phys. Rev. B 42, 11930-11933 (1990): Temperature dependence

of the dc electrical conductivity in low-dimensional metals with strong Kohn anomalies.

1991 186. M.C. Böhm, J. Chem. Phys. 94, 5631-5642 (1991): Exceptional solid-state properties of

organic 2:1 donor-acceptor metals with integral charge transfer. 187. M.C. Böhm und J. Schütt, Mol. Phys. 72, 1159-1183 (1991): On the localization properties

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of π-electrons in linear and cyclic hydrocarbons. 188. M.C. Böhm, Synth. Met. 43, 3335-3339 (1991): The temperature-dependence of the dc

electrical conductivity in low-dimensional synthetic metals. 189. M.C. Böhm und A. Staib, Chem. Phys. 155, 27-47 (1991): Material properties of low-

dimensional charge-transfer salts. I. Charge fluctuations in systems with stronger electronic correlations.

190. M.C. Böhm, Chem. Phys. 155, 49-61 (1991): Material properties of low-dimensional charge-transfer salts. II. Mode-softening, Peierls transitions and van Hove singularities.

191. U. Quotschalla, T. Hanemann, M.C. Böhm und W. Haase, Mol. Cryst. Liq. Cryst. 207,

103-116 (1991): Conformational analysis and absorption properties of anthraquinone dyes – a quantumchemical approach.

192. M.C. Böhm, J. Chem. Phys. 95, 9300-9316 (1991): Common microscopic origin of super-

conductivity and unusual temperature dependance of the dc electrical conductivity in strongly correlated organic donor-acceptor salts.

1992 193. J. Schütt und M.C. Böhm, J. Phys. Chem. 96, 604-614 (1992): Correlation effects and

electron delocalization in alternant hydrocarbon π-compounds. 194. M.C. Böhm und J. Schütt, Mol. Phys. 75, 961-973 (1992): Many-particle effects in the

bondlength alternation of alternant hydrocarbons. 195. L. Utrera, J. Schulte und M.C. Böhm, Chem. Phys. Letters 191, 299-305 (1992):

Electronic and spin dynamics in one-dimensional chains studied by path-integral quantum Monte Carlo simulations.

196. M.C. Böhm und A. Staib, J. Phys. Chem. 96, 3465-3474 (1992): Material properties of

low-dimensional charge transfer salts. The temperature dependence of the direct current electrical conductivity in synthetic metals of the Kohn type.

197. M.C. Böhm und J. Schütt, J. Phys. Chem. 96, 3674-3683 (1992): Correlation effects and

electron delocalization in nonalternant hydrocarbon π compounds.

198. T. Hanemann, M.C. Böhm, W. Haase und S.T. Wu, Liquid Crystals 11, 917-927 (1992): Calculation of the UV/VIS absorption spectra of liquid crystals and dye molecules. An INDO MO approach.

199. J. Schulte und M.C. Böhm, phys. stat. sol. (b) 171, 393-402 (1992): Magnetic

susceptibilities of low-dimensional organic donor-acceptor salts. 200. J. Schütt und M.C. Böhm, J. Am. Chem. Soc. 114, 7252-7263 (1992): Localization

properties of π electrons and the validity of independent-particle models for hydrocarbon compounds.

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1993 201. M.Yu. Lavrentiev, H. Köppel und M.C. Böhm, Chem. Phys. 169, 85-102 (1993):

Theoretical study of the multimode Peierls distortion in the polydecker sandwich compound [Ni(H5C3B2)]∞.

202. M.C. Böhm, J. Schulte und L. Utrera, Chem. Phys. Letters 202, 37-43 (1993): On-site

charge-density wave formation in one-dimensional chains investigated by Feynman path- integral quantum Monte Carlo calculations.

203. M.C. Böhm, J. Schulte und L. Utrera, phys. stat. sol. (b) 176, 401-413 (1993): Feynman

path-integral quantum Monte Carlo simulations of one-dimensional chains in the presence of attractive intersite interactions.

204. M.Yu. Lavrentiev, H. Köppel und M.C. Böhm, Synth. Met. 55-57, 4644-4649 (1993):

Electronic structure and multimode Peierls distortions in the one-dimensional polydecker [Ni(H5C3B2)]∞.

205. M.C. Böhm, J. Schulte und L. Utrera, Mol. Phys. 79, 1239-1273 (1993): Material

properties of one-dimensional systems studied by path-integral quantum Monte Carlo simulations and an analytical many-body model.

206. M.C. Böhm, J. Schulte und S. Philipp, Chem. Phys. 176, 109-134 (1993): Analysis of

static and dynamic electron and spin properties within the interaction space of the one- dimensional Hubbard chain; a path-integral quantum Monte Carlo approach.

207. M.C. Böhm, U. Schmitt und J. Schütt, J. Phys. Chem. 97, 11427-11434 (1993):

Correlation effects and charge fluctuations in π systems. A combined PPP and localized many-particle analysis.

1994 208. H. Lies, M.C. Böhm und K.G. Weil, Ber. Bunsenges. Phys. Chem. 98, 697-705 (1994):

Description of alkali-arsenic(antimony) clusters using one-electron extended Hückel energies with two-body repulsions and geometry optimization.

209. M.C. Böhm, J. Schulte und S. Philipp, Chem. Phys. Letters 226, 381-386 (1994): Many-

particle effects in the calculation of ionization potentials and electron affinity of the C60 molecule.

210. J. Schulte und M.C Böhm, phys. stat. sol. (b) 186, 171-184 (1994): Electronic properties of quasi one-dimensional chains at zero temperature and T ≠ 0 K.

1995 211. J. Schulte und M.C. Böhm, Solid State Commun. 93, 249-253 (1995): Charge distribution

in K3C60 revisited: Incomplete alkali-to-C60 electron transfer.

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212. J. Schütt, J. Schulte, M.C. Böhm und Z.G. Soos, Mol. Phys. 84, 1127-1137 (1995):

Resolution of the sign problem in quantum Monte Carlo simulations of annulenes. 213. C. Kollmar und M.C. Böhm, Theor. Chim. Acta 92, 13-47 (1995): An analysis of the zero

differential overlap approximation. Towards an improved semi-empirical MO method beyond it.

214. R. Ramírez und M.C. Böhm, J. Phys.: Condens. Matter 7, 4847-4853 (1995): On the

delocalization of the C nuclei in the C60 molecule; a Feynman path-integral quantum Monte Carlo study.

215. M.C. Böhm und R. Ramírez, J. Phys. Chem. 99, 12401-12408 (1995): Dynamics of the

carbon nuclei in C60 studied by Feynman path-integral quantum Monte Carlo simulations. 216. J. Schütt und M.C. Böhm, Mol. Phys. 85, 1217-1226 (1995): Green's function quantum

Monte Carlo method in the presence of topological sign problems: π electronic systems. 217. M.C. Böhm und J. Schulte, Physica C 252, 282-294 (1995): Superconductivity in alkali-

doped C60 fullerides.

1996 218. J. Schütt, M.C. Böhm und R. Ramírez, Chem. Phys. Letters 248, 379-385 (1996):

Quantum delocalization of nuclei and electrons: Cyclobutadiene. 219. M.C. Böhm und J. Schulte, Mol. Phys. 87, 735-778 (1996): Electronic structure of C60:

From the molecular to the solid state. 220. M.C. Böhm, T. Schedel-Niedrig, H. Werner, R. Schlögl und J. Schulte, Solid State

Commun. 98, 463-468 (1996): Solid state electronic structure of Ba3 C60 - a model approach.

221. J. Schulte und M.C. Böhm, Chem. Phys. Letters 252, 367-374 (1996): Electronic structure

of polymeric KC60 - a crystal orbital analysis. 222. M.C. Böhm, T. Schedel-Niedrig, H. Werner, R. Schlögl, J. Schulte und J. Schütt, Z.

Naturforsch. 51a, 283-298 (1996): Electronic structure of the C60 fragment in alkali- and alkaline-earth-doped fullerides.

223. J. Schulte und M.C. Böhm, Phys. Rev. B 53, 15385-15388 (1996): Specific heat of the

half-filled Hubbard chain: A Feynman path-integral Monte Carlo investigation. 224. M.C. Böhm, T. Schedel-Niedrig, H. Werner, R. Schlögl und J. Schulte, Solid. State

Commun. 99, 577-582 (1996): The solid state electronic structure of Ba5C60. 225. M.C. Böhm, J. Schulte und R. Schlögl, phys. stat. sol. (b) 196, 131-144 (1996): Solid state

electronic structure of potassium graphite intercalation compounds; the systems KC24 and KC8.

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226. J. Schütt und M.C. Böhm, Phys. Letters A 219, 79-85 (1996): Influence of the Pauli anti- symmetry and exclusion principle on the electronic structure of π systems - a combined

Green's function quantum Monte Carlo and configuration interaction study. 227. J. Schulte, M.C. Böhm und K.-P. Dinse, Chem. Phys. Letters 259, 48-54 (1996):

Electronic structure of endohedral Y@C82; an ab initio Hartree-Fock investigation.

1997 228. J. Schulte und M.C. Böhm, phys. stat. sol. (b) 199, 59-74 (1997): Specific heat of the half-

filled one-dimensional Hubbard model; Feynman path-integral simulations. 229. R.G. Schmidt, M.C. Böhm und J. Brickmann, Chem. Phys. 215, 207-215 (1997):

Comparison of the numerical matrix multiplication and quantum Monte Carlo simulations: Calculations of spatial delocalization parameters.

230. J. Melsheimer, M.C. Böhm, J.K. Lee und R. Schlögl, Ber. Bunsenges. Phys. Chem. 101, 726-732 (1997): Adsorption and selective oxidation of H2S on alumina powders: in-situ UV-VIS studies in a differential reactor.

231. M.C. Böhm, J. Schulte und R. Schlögl, Z. Naturforsch. 52a, 331-334 (1997): An ab initio

study of the C60 particle-hole pair C6012+ and C60

12− .

232. T. Schedel-Niedrig, M.C. Böhm, H. Werner, J. Schulte und R. Schlögl, Phys. Rev. B 55,

13542-13556 (1997): Electronic structure of barium doped C60. 233. M.C. Böhm und J. Schütt, Phys. Letters A 232, 106-114 (1997): Peculiarities in the quantum statistics of π electron systems. 234. R. Ramírez, J. Schulte und M.C. Böhm, Chem. Phys. Letters 275, 377-385 (1997): All-

quantum description of molecules: electrons and nuclei of C6H6. 235. J. Schulte, M.C. Böhm, T. Schedel-Niedrig und R. Schlögl, Ber. Bunsenges. Phys. Chem.

101, 1531-1543 (1997): Electronic structure of polymerized C60 phases. 236. M.C. Böhm und J. Schütt, Z. Naturforsch. 52a, 717-726 (1997): Quantum constraints in π

systems: The role of the Pauli antisymmetry principle for π electronic properties. 237. M.C. Böhm und J. Schütt, Z. Naturforsch. 52a, 727-738 (1997): On the role of the Pauli

antisymmetry principle in pericyclic reactions. 238. M.C. Böhm, J. Schulte, J. Schütt, T. Schedel-Niedrig, H. Werner und R. Schlögl, Int. J.

Quantum Chem. 65, 333-373 (1997): BaxC60 fullerides: π electronic properties of the C60 molecule and their consequences for the solid state.

239. J. Schütt und M.C. Böhm, Mol. Phys. 92, 997-1005 (1997): Convergence behaviour of

Green's function quantum Monte Carlo simulations of π electron systems.

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1998 240. J. Schulte, M.C. Böhm und K.-P. Dinse, in: Proceedings of the International Winterschool

on Electronic Properties of Novel Materials, 1-8 March 1997; Kirchberg, Austria. Molecular Nanostructures; Herausgeber: H. Kuzmany, J. Fink, M. Mehring und S. Roth (World Scientific Singapore, 1998); Seite 189-192: Electronic Structure of Sc@C82.

241. M.C. Böhm, R. Ramírez und J. Schulte, Z. Naturforsch. 53a, 38-44 (1998): New aspects in

the calculation of electronic momentum properties; an all-quantum study. 242. M.C. Böhm, R. Ramírez und J. Schulte, Chem. Phys. 227, 271-300 (1998): Electrons and

nuclei of C6H6 and C6D6; a combined Feynman path integral - ab initio approach. 243. J. Schulte, M.C. Böhm und K.-P. Dinse, J. Molec. Struct. (Theochem) 427, 279-292

(1998): Electronic structure of endohedral Sc@C82; an ab initio Hartree-Fock analysis. 244. J. Schulte, M.C. Böhm und R. Ramírez, Mol. Phys. 93, 801-807 (1998): The isotope effect

in electronic expectation values: an all-quantum study of C6H6 and C6D6. 245. J. Schulte und M.C. Böhm, Synth. Met. 95, 125-133 (1998): Solid state electronic structure

of bis(tetramethyltetraselenafulvalene)hexafluorophosphate. 246. R. Ramírez, E. Hernández, J. Schulte und M.C. Böhm, Chem. Phys. Letters 291, 44-50

(1998): Nuclear quantum effects in the electronic structure of C2H4; a combined Feynman path integral – ab initio approach.

247. M.C. Böhm, J. Schütt und S. Philipp, Int. J. Quantum Chem. 69, 727-752 (1998): New

aspects in the theory of π electron systems on the basis of quantum statistical considerations.

248. C. Kollmar, S.F. Fischer und M.C. Böhm, Z. Naturforsch. 53a, 755-765 (1998): MO-

theoretical studies on a model complex for deoxymyoglobin. 249. A. Gruß, M.C. Böhm, J. Schulte und K.-P. Dinse, Z. Naturforsch. 53a, 801-805 (1998):

An ab initio Hartree-Fock investigation of endohedral Sc@C82.

1999

250. C. Saal, M.C. Böhm und W. Haase, Inorg. Chim. Acta 291/1-2, 82-90 (1999): MO-theoretical studies of a dinuclear Fe(II)-Fe(III)-complex.

251. M.C.Böhm und C. Saal, Z. Naturforsch. 54a, 718-738 (1999): On a direct superconducting

paring mechanism.

2000 252. J. Schulte, R. Ramírez und M.C. Böhm, Chem. Phys. Letters, 322, 527-535 (2000):

Feynman path integral - ab initio investigation of the excited state properties of C2H4.

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253. M.C.Böhm und C. Saal, Int. J. Quantum Chem., 79, 125-162 (2000): Quantum statistical analysis of superconductivity, fractional quantum Hall effect and aromaticity.

254. M.C.Böhm, J. Schulte, R. Ramírez und E. Hernández, phys. stat. sol. (b), 219, 313-321

(2000): Isotope effect in the Mott transition; a prediction on the basis of molecular all-quantum simulations.

255. M.C. Böhm, J. Schulte, R. Ramírez und E. Hernández, phys. stat. sol. (b), 220, 1033-1035

(2000) : Addendum to isotope effect in the Mott transition; a prediction on the basis of molecular all-quantum simulations.

256. M.C. Böhm, J. Schulte und R. Ramírez, Chem. Phys. Letters, 332, 117-124 (2000):

Nuclear quantum effects in calculated NMR shieldings of ethylene; a Feynman path integral – ab initio study.

2001 257. J. Schulte, R. Ramírez und M.C. Böhm, J. Molec. Struct. (Theochem), 536, 277-287

(2001): Isotope dependence of dispersion forces; a Feynman path integral – ab initio study. 258. M.C. Böhm, J. Schulte, E. Hernández und R. Ramírez, Chem. Phys. 264, 371-400 (2001):

Electrons and nuclei of ethylene isomers; a Feynman path integral – ab initio study. 259. J. Schulte, R. Ramírez und M.C. Böhm, Mol. Phys. 99, 1155-1158 (2001): Nuclear

quantum effects in calculated NMR shieldings of benzene; a Feynman path integral study. 260. R. Ramírez, J. Schulte und M.C. Böhm, Mol. Phys. 99, 1249-1273 (2001): Ground state

and excited state properties of ethylene isomers studied by a combined Feynman path integral – ab initio approach.

2002 261. M.C. Böhm, J. Schulte und R. Ramírez, Int. J. Quantum Chem. 86, 280-296 (2002): On

the influence of nuclear fluctuations on calculated NMR shieldings of benzene and ethylene: a Feynman path integral – ab initio investigation.

262. M.C. Böhm, J. Schulte und R. Ramírez, J. Phys. Chem. A 106, 3169-3180 (2002): Excited

state properties of C6H6 and C6D6 studied by Feynman path integral – ab initio simulations.

263. R. Ramírez, M.C. Böhm und J. Schulte, J. Phys B: At. Mol. & Opt. Phys.; 35, 2583-2592

(2002): Feynman path integral – ab initio investigation of the excited state properties of benzene.

2003 264. T. López-Ciudad, R. Ramírez, J. Schulte und M.C. Böhm, J. Chem. Phys., 119, 4328-4338

(2003): Anharmonic effects on the structural and vibrational properties of the ethyl radical: A path integral Monte Carlo study.

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2004 265. M.C. Böhm und J. Schulte, Physica C 405, 1-13 (2004): Direct superconducting pairing

versus Jahn-Teller distortions; an analysis of a competition. 266. J. Schulte, M.C. Böhm, T. Lopez-Ciudad und R. Ramírez, Chem. Phys. Letters 389, 367-

372 (2004): Nuclear degrees of freedom in calculated isotropic hyperfine coupling constants of the ethyl radical; a Feynman path integral – ab initio study.

267. K.J. Donald, M.C. Böhm und H.J. Lindner, J. Molec. Struct. (Theochem), 710, 1-11

(2004): Analysis of competing bonding parameters. Part 1. The structure of halomethanes (CH4-nXn, n = 1-4, X = F, Cl, Br).

268. M.C. Böhm und J. Schulte, Physica C 417, 25-32 (2004): Superconducting high

temperature pairing – theoretical considerations on an unusual phenomenon.

2005 269. M.C. Böhm und J. Schulte, Int. J. Quantum Chem., 101, 411-449 (2005): Superconducting

first-order pairing; finite temperature simulations. 270. K.J. Donald, M.C. Böhm und H.J. Lindner, J. Molec. Struct. (Theochem), 713, 215-226

(2005): Analysis of competing bonding parameters. Part 2. The structure of halosilanes and halogermanes (MH4-nXn, n = 1-4, M = Si, Ge, X = F, Cl, Br).

271. J. Schulte, M.C. Böhm, R. Ramírez und T. Lopez-Ciudad, Mol. Phys., 103, 105-127

(2005): Theoretical study on the nuclear degrees of freedom in the isotropic and anisotropic hyperfine coupling constants of the C2H5 radical; a Feynman path integral – density functional approach.

272. R. Ramírez, J Schulte und M.C. Böhm, Chem. Phys. Letters, 402, 346-351 (2005):

Feynman path integral – ab initio study of the isotropic hyperfine coupling constants of the muonium substituted ethyl radical CH2MuCH2.

273. M.C. Böhm und J. Schulte, J. Molec. Struct. (Theochem), 722, 21-39 (2005): Direct

superconducting pairing; a quantum statistical finite-temperature analysis. 274. M.C. Böhm, R. Ramírez und J. Schulte, Mol. Phys. 103, 2407-2436 (2005): Finite-

temperature properties of the muonium substituted ethyl radical CH2MuCH2; nuclear degrees of freedom and hyperfine splitting constants.

2006 275. J. Schulte, R. Ramírez und M.C. Böhm, Chem. Phys. Letters 432, 579-584 (2006):

Influence of nuclear fluctuations on the NMR parameters of bullvalene; a Feynman path integral – ab initio study.

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2007 276. M.C. Böhm, R. Ramírez und J. Schulte, Chem. Phys. 342, 1-15 (2007): On the influence

of vibrational modes and intramolecular isomerisation processes on the NMR parameters of bullvalene. A Feynman path integral – ab initio investigation.

2009

277. M. Alaghemandi, E. Algaer, M.C. Böhm, F. Müller-Plathe, Nanotec. 20, 115704 (8pp),

(2009): The thermal conductivity and thermal rectification of carbon nanotubes studied by reverse non-equilibrium molecular dynamics simulations.

278. E. Algaer, M. Alaghemandi, M.C. Böhm, F. Müller-Plathe, J. Phys. Chem. A 113, 11487-

11494 (2009): Thermal conductivity of amorphous polystyrene in supercritical carbon dioxide studied by reverse non-equilibrium molecular dynamics simulations.

279. E. Algaer, M. Aleghemandi, M.C. Böhm, F. Müller-Plathe, J. Phys. Chem. B 113, 14596-

14603 (2009): Anisotropy of the thermal conductivity of stretched amorphous polystyrene in supercritical carbon dioxide studied by reverse non-equilibrium molecular dynamics simulations.

280. E. Rossinsky, K.B. Tarmyshov, M.C. Böhm, F. Müller-Plathe, Macromol. Theory Simul.

18, 545-552 (2009): Properties of polyvinyl alcohol oligomers: A molecular dynamics study.

2010

281 M. Alaghemandi, F. Leroy, E. Algaer, M.C. Böhm, F. Müller-Plathe, Nanotec. 21, 075704

(6pp), (2010): Thermal rectification in mass-graded nanotubes: A model approach in the framework of reverse non-equilibrium molecular dynamics simulations.

282 M. Alaghemandi, F. Leroy, F. Müller-Plathe, M.C. Böhm, Phys. Rev. B 81, 125410

(12pp), (2010): Thermal rectification in nanosized model systems: A molecular dynamics approach.

283. K. Farah, H.A. Karimi-Varzaneh, F. Müller-Plathe, M.C. Böhm, J. Phys. Chem. B 114,

13656-13666 (2010): Reactive molecular dynamics with material-specific coarse-grained potentials: Growth of polystyrene chains from styrene monomers.

2011

284. M. Alaghemandi, J. Schulte, F. Leroy, F. Müller-Plathe, M.C. Böhm, J. Comput. Chem.

32, 121-133 (2011): On the correlation between thermal conductivity and bond length alternation in carbon nanotubes: A combined reverse non-equilibrium molecular dynamics – crystal orbital analysis.

285. K. Farah, A.C. Fogarty, M.C. Böhm, F. Müller-Plathe, Phys. Chem. Chem. Phys. DOI:

10.1039/c0cp01333a: Temperature dependent coarse-grained potentials for liquid hexane.