48. "Die Gasphasenstrukturen von (CF₃)₂NBr and CF₃NBr₂", R. Minkwitz, D. Lamek, H. Oberhammer und H.-G. Mack, Z. Allg. Anorg. Chem., 620 (1994) 353.

49. "Experimental and theoretical evidence for the decrease of both the enthalpy difference and the isomerisation barrier of some thioester compounds, when the molecular ion is formed", C.O. Della Védova, J.P. Furlong and H.-G. Mack, J. Mol. Struct., 317 (1994) 165.

50. "Pentafluorethanselenol: Synthese, Spektren und Gasphasen-Struktur", H. Blau, J. Grobe, D. Le Van, H.-G. Mack und H. Oberhammer, Chem. Ber., 127 (1994) 647.

51. "Contribution to the Chemistry of Bis(trifluoromethyl)amines: Preparation of Bis(trifluoromethyl)ammonium Hexafluorometalates (CF₃)₂NH₂+MF₆- (M = As, Sb). Crystal Structure of (CF₃)₂NH2+AsF₆- and Gas-Phase Structures of (CF₃)₂NX (X = H, Cl)", R. Minkwitz, D. Lamek, J. Jacob, H. Preut, H.-G. Mack and H. Oberhammer, Inorg. Chem., 33 (1994) 1817.

52. "Vibro-conformational Behaviour and Normal Coordinate Analysis of Fluorocarbonyl Isocyanate, FC(O)NCO", K. Gobbato, C.O. Della Védova and H.-G. Mack, Spectrochim. Acta, 50A (1994) 897.

53. "Vibrational and Theoretical Studies on CF₃SNH₂: A Compound Containing an SNH₂ group", C.O. Della Védova, H.-G. Mack, E.H. Cutín and A. Ben Altabef, Spectrochim. Acta, 50A (1994) 1219.

54. "Vibro-Conformational Study on FSO₂NCO: FTIR, Pre-Resonance Raman Effect, Force Field and Theoretical Calculations", R.M.S. Álvarez, E.H. Cutín, H.-G. Mack and C.O. Della Védova, J. Mol. Struct., 323 (1994) 29.

55. "ENAMINES. General and Theoretical Aspects", Günter Häfelinger and Hans-Georg Mack, Übersichtsartikel in "The Chemistry of Functional Groups. The Chemistry of Enamines", Z. Rappoport (Ed.), John Wiley & Sons, Chichester, 1994, Part 1, Kapitel 1, S. 1.

56. "The Gas-phase Structure of Fluorine Nitrate, FONO₂", B. Casper, D.A. Dixon, H.-G. Mack, H. Oberhammer, S. Ulic and H. Willner, J. Am. Chem. Soc., 116 (1994) 8317.

57. "Molecular Structures of Perchloric Acid and Halogen Perchlorates, ClOClO₃ and FOClO₃", Bernd Casper, Hans-Georg Mack, Holger S.P. Müller, Helge Willner and Heinz Oberhammer, J. Phys. Chem., 98 (1994) 8339.

58. "Structure and Conformation of Tris(2,2,2-trifluoroethyl)Amine, N(CH₂CF₃)₃, in the Gaseous and Solid State", Anton Dimitrov, Hans-Georg Mack, Stefan Rüdiger, Konrad Seppelt and H. Oberhammer, J. Phys. Chem., 98 (1994) 11401.

59. "Vibro-Conformational Study of F₂S(O)NCN: FTIR, Pre-Resonance Raman Effect, Force Field and Theoretical Calculations" R.M.S. Álvarez, E.H. Cutín, H.-G. Mack, O. Sala and C.O. Della Védova, J. Mol. Struct., 328 (1994) 221.

60. "Vibrational, Conformational and Theoretical Studies on Dichlorofluoromethyl Thiocyanate, CCl₂FSCN", E.M. Coyanis, R.E. Rubio, K.I. Gobbato, H.-G. Mack and C.O. Della Védova, J. Mol. Struct., 344 (1995) 45.

61. "Theoretical and experimental studies on a novel thiazylfluoroformate, FC(O)SN", C.O. Della Védova and H.-G. Mack, J. Chem. Soc., Faraday Trans., 91 (1995) 231.

62. "Ab initio and PM3 Calculated Molecular Structures and Energies of Acetoin Oxime - the LIX63 Progenitor", D. Rusinska-Roszak, M. Lozynski, M. Korn and H.-G. Mack, J. Mol. Struct. (Theochem), 331 (1995) 95.

63. "Gas-phase structure and conformational properties of malonyl dichloride, 	ClC(O)CH₂C(O)Cl", H.-G. Mack, H. Oberhammer and C.O. Della Védova, J. Mol. Struct., 346 (1995) 51.

64. "The equilibrium between cis- and trans-fluoroformylhypofluorite, FC(O)OF. Thermodynamic properties, molecular structures and vibrational spectra", G.A. Argüello, B. Jülicher, S.E. Ulic, H. Willner, B. Casper, H.-G. Mack and H. Oberhammer, Inorg. Chem., 34 (1995) 2089.

65. "Gas-phase structures of some hypofluorites: FOSF₅, FOFO₂F, FOClO₃, and FONO₂", Bernd Casper, Hans-Georg Mack, Heinz Oberhammer, J. Fluorine Chem., 71 (1995) 215.

66. "Semiempirical treatment of hydrogen bonding. The acetoin oxime case", D. Rusinska-Roszak, M. Lozynski, M. Korn and H.-G. Mack, J. Mol. Struct. (Theochem), 342 (1995) 33.

67. "Structure and Conformation of Bis(trifluoromethylthio)ketene, (CF₃S)₂C=C=O", M. Korn, H.-G. Mack, H.-W. Praas, C.O. Della Védova and H. Oberhammer, J. Mol. Struct., 352/353 (1995) 145.

68. "Conformation and Gas-Phase Structure of Difluorosulfenylimine Cyanide, F₂S(O)NCN", E.H. Cutín, C.O. Della Védova, H.-G. Mack and H. Oberhammer, J. Mol. Struct., 354 (1995) 165.

69. "IR and Visible Absorption Spectrum of the Fluoroformyloxyl Radical, FCO₂^., Isolated in Inert Gas Matrices". G.A. Argüello, H. Grothe, M. Kronberg, H. Willner and H.-G. Mack, J. Phys. Chem., 99 (1995) 17525.

70. "Structure and Conformation of Fluoroformyliminosulfur difluoride, FC(O)N=SF´₂", Christiane Leibold, Edgardo Cutín, Carlos O. Della Védova, Hans-Georg Mack, Rüdiger Mews and Heinz Oberhammer, J. Mol. Struct., 375 (1996) 207.

71. "The Anomeric Effect in Trifluoromethoxy Methane, CF₃OCH₃", Rita Kühn, Dines Christen, Hans-Georg Mack, Detlev Konikowski, Rolf Minkwitz and Heinz Oberhammer, J. Mol. Struct., 376 (1996) 217.

72. "Molecular Structures of Sulfur Cyanide Trifluoride, SF₃CN, and Sulfinyl Cyanide Fluoride, FS(O)CN", H.-G. Mack, H. Oberhammer, J. Jacobs, M. Kronberg and H. Willner, Inorg. Chem., 35 (1996) 806.

73. "Electron Diffraction and Vibrational Spectra of Difluoro Dioxirane, CF₂O₂", B. Casper, D. Christen, H.-G. Mack, H. Oberhammer, G.A. Argüello, B. Jülicher, M. Kronberg and H. Willner, J. Phys. Chem., 100 (1996) 3983.

74. "The Anomeric Effect in Fluoromethyl Dimethylamine, CH₂FN(CH₃)₂", Dines Christen, Hans-Georg Mack, Stephan Rüdiger and Heinz Oberhammer, J. Am. Chem. Soc., 118 (1996) 3720.

75. "On the Conformation of Malonyl Dichloride, ClC(O)CH₂C(O)Cl: Vibrational Analysis and ab initio Calculations", M.M. Schiavoni, H.-G. Mack, H. Di Loretto and C.O. Della Védova, J. Mol. Struct. (Theochem), 364 (1996) 189.

76. "Gas Phase Structure of Trifluoracetyl Chloride, CF₃C(O)Cl, and Chlorodifluoroacetyl Chloride, CF₂ClC(O)Cl", Karina I. Gobbato, Christiane Leibold, Carlos O. Della Védova, S. Centeno, Hans-Georg Mack and Heinz Oberhammer, J. Mol. Struct., 380 (1996) 55.

77. "Conformation and Gas-Phase Structure of Fluorosulfonyl Isocyanate, FSO₂NCO", C.O. Della Védova, E. Cutín, H.-G. Mack and H. Oberhammer, J. Mol. Struct., 380 (1996) 167.

78. "Structures and Conformations of Trifluoromethanesulfonic Anhydride, (CF₃SO₂)₂O, and Bis(trifluoromethylsulfonyl)difluoromethane, (CF₃SO₂)₂CF₂", Ralph Haist, Hans-Georg Mack, Alfred Waterfeld, Gary L. Gard and Heinz Oberhammer, J. Mol. Struct., 380 (1996) 213.

79. "On the Conformations of Malonyl Chloride Methyl and Ethyl Esters, ClC(O)CH2C(O)OCH3 and ClC(O)CH2C(O)OC2H5: Vibrational Analysis, 1H NMR spectra and ab initio Calculations", M.M. Schiavoni, H.-G. Mack and C.O. Della Védova, J. Mol. Struct., 382 (1996) 155.

80. "Structures and Conformations of the Trifluoromethylthioacetyl Compounds CF₃C(O)SH, CF₃C(O)SCH₃ and CF₃C(O)SCl", Karina I. Gobbato, Carlos O. Della Védova, Hans-Georg Mack, and Heinz Oberhammer, Inorg. Chem., 35 (1996) 6152.

81. "Properties of Fluorocarbonyl Peroxynitrate, FC(O)OONO₂", D. Scheffler, I. Schaper, H. Willner, H.-G. Mack and H. Oberhammer, Inorg. Chem., 36 (1997) 339.

82. "Anomeric Effects in Bis(fluorooxy)difluoromethane, CF₂(OF)₂", K.I. Gobbato, H.-G. Mack, H. Oberhammer and C.O. Della Védova, J. Am. Chem. Soc., 119 (1997) 803.

83. "(Fluorocarbonyl)sulfenyl Isocyanate, FC(O)SNCO: Unusual Conformational Properties", K.I. Gobbato, S.E. Ulic, C.O. Della Védova, H.-G. Mack and H. Oberhammer, Chem. Phys. Letters, 266 (1997) 527.

84. "Density Functional Studies of Hydrogen Bonding in Model Trioses: D-(+)-Glyceraldehyde and Dihydroxyacetone. Conformational Analysis", M. Lozynski, D. Rusinska-Roszak and H.-G. Mack, J. Phys. Chem. A, 101 (1997) 1542.

85. "Structures and Conformations of CF₃SC(O)F and CF₃SC(O)Cl: Gas-phase Electron Diffraction, Vibrational Analysis and Theoretical Calculations", K.I. Gobbato, H.-G. Mack, H. Oberhammer, S.E. Ulic. and C.O. Della Védova, J. Phys. Chem. A, 101 (1997) 2173.

86. "The Vibrational Spectra of Trifluoromethanesulfonyl Isocyanate, CF₃SO₂NCO", R.M.S. Álvarez, E.H. Cutín, H.-G. Mack, R.M. Romano and C.O. Della Védova, J. Raman Spectrosc., 28 (1997) 277.

87. "Structures and Conformations of Some Compounds Containing C-C, C-N, C-O, N-O and O-O Single Bonds. Experiment and Theory", H.-G. Mack and H. Oberhammer, Übersichtsartikel in "Advances in Molecular Structure Research", Vol. 3, M. Hargittai and I. Hargittai (Eds.), Jai Press Inc., Greenwich, 1997, S. 83.

88. "Raman Spectra, Infrared Spectra and Theoretical Calculations for Trichlorophosphoranylidenesulfamoyl Chloride, ClSO₂N=PCl₃", R.M.S. Álvarez, E.H. Cutín, H.-G. Mack and C.O. Della Védova, Chem. Ber., 130 (1997) 1141.

89. "Planarity of N,N-Dimethylacetamide, (CH₃)₂NC(O)CH₃", Hans-Georg Mack and Heinz Oberhammer, J. Am. Chem. Soc., 119 (1997) 3567.

90. "Ab initio and and PM3 Studies of Hydrogen Bonding of Acetoin (E)- and (Z)-Oxime Dimers. Cooperativity and Competition", M. Lozynski, D. Rusinska-Roszak and H.-G. Mack, J. Mol. Struct. (Theochem), 393 (1997) 177.

91. "(Trifluoromethyl)sulfanyl Sulfinylimine, CF₃SNSO. Structure and Conformation in the Electronic Ground and Excited States", R.M. Romano, C.O. Della Védova, H.-G. Mack and H. Oberhammer, J. Mol. Struct., 440 (1998) 43.

92. "Vibrational Studies of Sulfamoil Chloride, ClSO₂NH₂", R.M.S. Álvarez, E.H. Cutín, H.-G. Mack and C.O. Della Védova, J. Mol. Struct., 440 (1998) 213.

93. "Spectroscopic Studies of Trifluoromethanesulfonyl Azide, CF₃SO₂N₃", R.M.S. Álvarez, E.H. Cutín, R.M. Romano, H.-G. Mack and C.O. Della Védova, Spectrochim. Acta, 50A (1998) 605.

94. "Vibrational Spectra, Assignments and ab initio Calculations for Sulfur Difluoride Chlorosufomyl Imide (ClSO₂N=SF₂)", R.M.S. Álvarez, E.H. Cutín, H.-G. Mack, R.M. Romano and C.O. Della Védova, J. Mol. Struct., 443 (1998) 155.

95. "Structures and Conformational Properties of Trifluoromethylsulfonyl Isocyanate, CF₃SO₂NCO, and Trifluoromethylsulfonyl Azide, CF₃SO₂NCO", R. Haist, H.-G. Mack, C.O. Della Védova, E.H. Cutín and H. Oberhammer, J. Mol. Struct., 445 (1998) 197.

96. "S-Trifluoromethyldisulfanyl Sulfinylimine, CF₃SSNSO. Structure and Conformational Properties in the Electronic Ground and Excited States", R.M. Romano, C.O. Della Védova, A. Pfeiffer, H.-G. Mack and H. Oberhammer, J. Mol. Struct., 446 (1998) 127.

97. "Spectroscopic Studies of Sulfur Dichloride Chlorosufomyl Imide, ClSO₂NSCl₂", R.M.S. Álvarez, E.H. Cutín, H.-G. Mack, R.M. Romano and C.O. Della Védova, J. Raman Spectrosc., 29 (1998) 257.

98. "Hydrogen Bonding and Density Functional Calculations: The B3LYP Approach as the Shortest Way to MP2 Results", M. Lozynski, D. Rusinska-Roszak and H.-G. Mack, J. Phys. Chem. A , 102 (1998) 2899.

99. "Enflurane: Structure and Conformational Properties", A. Pfeiffer, H.-G. Mack and H. Oberhammer, J. Am. Chem. Soc., 120 (1998) 6384.

100. "Classification of a-Helix and b-Sheet Structures in Proteins", S. Tacke, A.L. Cechin, L. Ludwig, H.-G. Mack and W. Rosenstiel in "Engineering Benefits from Neuronal Networks. Proceedings of the International Conference EANN ‘98", A.B. Bulsari, J.F. de Cañete and S. Kallio (Eds.), Åbo Akademis Tryckeri, Turku, 1998, p. 185.

101. "Gas phase structure of bis(trifluoromethyl)aminosulfenyl chloride, (CF₃)2NSCl" M. Korn, H.-G. Mack, W. Meckstroth, R. Minkwitz and H. Oberhammer, J. Mol. Struct., 471 (1998) 79.

102. "IR and UV Absorption Cross Sections, Vibrational Analysis, and the Molecular Structure of Trifluoromethyl Peroxynitrate, CF₃OONO₂", R. Kopitzky, H. Willner, H.-G. Mack, A. Pfeiffer and H. Obehammer, Inorg. Chem., 37 (1998) 6208.

103. "Quantum Chemical Calculations of Spectroscopic Properties for Chloryl Chloride, ClClO₂, and other Cl₂O₂ Isomers", Dines Christen, Hans-Georg Mack and Holger S.P. Müller, J. Mol. Struct., 509 (1999) 137.

104. "Structures and Conformational Properties of Isoflurane and Desflurane", A. Hermann, H.-G. Mack and H. Oberhammer, J. Fluorine Chem., 101 (2000) 223.

105. "Tautomers and conformers of malonamide, NH₂-C(O)-CH₂-C(O)-NH₂: vibrational analysis, NMR spectra and ab initio calculations", M.M. Schiavoni, H.-G. Mack, S.E. Ulic, and C.O. Della Védova, Spectrochim. Acta, Part A, 56 (2000) 1533.

106. "A novel funtionalized P,C,P pincer ligand complex", J.C. Grimm, C.Nachtigal, H.-G. Mack, W.C. Kaska and H.A. Mayer, Inorg. Chem. Commun., 3 (2000) 511.

107. "Keto-enol tautomerism in b -keto esters: CH₃C(O)CHXC(O)OY (X: H, Cl; Y: CH₃, C₂H₅). Vibrational analyses, NMR spectra and quantum chemical calculations", M.M. Schiavoni, H.E. Di Loreto, A. Hermann, H.-G. Mack, S.E. Ulic, and C.O. Della Védova, J. Raman Spectrosc., im Druck.

108. "Validation of a Molecular Dynamics Model Designed for Simulating Experimental Data of the Diffusion Process in Liquid Polydimethylsiloxane (PDMS) by Means of Methane as Guest Molecule (Solute). Part I", Rocío Figueroa, Thomas Scior, Hans-Georg Mack, Wolfgang Göpel and Fernando Santiesteban Ll., J. Mol. Model., im Druck.