160. D. L. Reid, G. V. Shustov, D. A. Armstrong, A. Rauk, M. N. Schuchmann, M. S. Akhlaq, and C. von Sonntag, H-Abstraction from Thiols by C-Centered Radicals. An Experimental and Theoretical Study, Phys. Chem. Chem. Phys. in press (accepted (2001/11/05.)
159. A. Rauk and D. A. Armstrong, An Ab Initio Study of Linear XH-HX Hydrogen Halide Anions, J. Phys. Chem.A, 106, 400-403 (2002).
158. A. Rauk, T. S. Sorensen, and P. v. R. Schleyer, Tertiary Cyclohexyl Cations. Definitive Evidence for the Existence if Isomeric Structures (Hyperconjomers), J. Chem. Soc. Perkin 2, 869-874 (2001).
157. A. Rauk, D. A. Armstrong, and J. Berges, Glutathione Radical: Intramolecular H Abstraction by the Thiyl Radical, Can. J. Chem.,79, 405-417 (2001)
156. A. Rauk, D. A. Armstrong, and D. P. Fairlie, Is Oxidative Damage By Beta Amyloid and Prion Peptides Mediated by Hydrogen Atom Transfer from Glycine Alpha-Carbon to Methionine Sulfur within Beta-Sheets?, J. Am. Chem. Soc. 122, 9761-9767 (2000)
155. A. Rauk and D. A. Armstrong, Energetics of Br-H-Br- Formation from HBr Dimer Anion: an Ab Initio Study, J. Phys. Chem. A. 104, 7651-7658 (2000)
154. G. V. Shustov and A. Rauk, The Cheletropic Decomposition of Cyclic Nitrosoamines Revisired: the Nature of the Transition States and a Critical Role of the Ring Strain, J. Org. Chem. 65, 3612-3619 (2000)
153. A. Rauk and D. A. Armstrong, Influence of beta-Sheet Structure on the Susceptibility of Proteins to Backbone Oxidative Damage: Preference for alpha-C-Centered Radical Formation at Glycine in Antiparallel beta-Sheets, J. Am. Chem. Soc, 122, 4185-4192 (2000)
152. G. V. Shustov, R. Spinney, D. A. Armstrong, and A. Rauk, Mechanism of Peroxynitrite Oxidation of Aliphatic CH Bonds in Saturated and Unsaturated Hydrocarbons. A Theoretical Model for the CH Oxidation of Lipids. J. Am. Chem. Soc. 122, 1191 - 1199 (2000).
151. S. A. Glover, G. Mo, A. Rauk, D. J. Tucker, and P. Turner, Structure, Conformation, Anomeric Effects, and Rotational Barriers in HERON Amides, N,N'-Diacyl-N,N'-dialkoxyhydrazines, J. Chem. Soc. Perkin 2, 2053-2058 (1999).
150. A. Rauk, D. Yu, J. Taylor, G. V. Shustov, D. A. Block, and D. A. Armstrong, A Comparison of the alpha-C-H Bond Enthalpies of Amino Acid Residues in a Protein Model Environment, Biochemistry, 38, 9089-9096 (1999)
149. D. A. Block, D. A. Armstrong, and A. Rauk, Gas Phase Free Energies of Formation and Free Energies of Solution of alpha-C-Centered Free Radicals from Alcohols: A Quantum Mechanical-Monte Carlo Study, J. Phys. Chem. A, 103, 3562 - 3568 (1999).
148. S. A. Glover and A. Rauk, Conformational Stereochemistry of the HERON Amide, N'-methoxy-N-dimethylaminoformamide, J. Org. Chem. 64, 2340-2345 (1999).
147. G. V. Shustov, F. Sun, T. S. Sorensen, and A. Rauk, Chiroptical properties of the ketene and diazo chromophores. Part 2. Dissymmetric perturbing influence of alpha-alkyl substituents on the n-p* transitions in cyclic dialkylketenes and 2-diazoalkanes vs cyclic ketones, J. C. S. Perkin Trans 2, 1035-1041 (1999)
146. G. V. Shustov and A. Rauk, Dioxirane Oxidation of Nitrosamines. An Ab Initio Study, Can. J. Chem., 77, 74-85 (1999).
145. S. A. Glover, G. Mo, and A. Rauk, HERON Rearrangement of N,N'-Dialkoxy-N,N'-diacylhydrazines, Tetrahedron, 55, 3413-3426 (1999)
144. M. Parvez, A. Rauk, T. S. Sorensen, and F. Sun, Structure Reassignment of the Major Isomer from the Diels-Alder Reaction of Acryloyl Chloride and 4,5,6,6a-Tetrahydropentalene, Can. J. Chem. 76, 1289-1293 (1998).
143. D. A. Block, D. Yu, D. A. Armstrong, and A. Rauk, On the Influence of Secondary Structure on the a-C-H Bond Dissociation Energy of Proline Residues in Proteins: a Theoretical Study, Can. J. Chem., 76, 1042-1049 (1998).
142. M. Jonsson, D. D. M. Wayner, D. A. Armstrong, D. Yu, and A. Rauk, On the Thermodynamics of Peptide Oxidation: anhydrides of glycine and alanine, J. Chem. Soc. Perkin II, 1967-1972 (1998).
141. G. V. Shustov and A. Rauk, Mechanism of Dioxirane Oxidation of CH Bonds: Application to Homo- and Heterosubstituted Alkanes as a Model of the Dioxirane Oxidation of Peptides, J. Org. Chem. 63, 5413-5422 (1998).
140. D. A. Armstrong, D. Yu, and A. Rauk, Oxidative Damage to Cysteine in Proteins: an Ab Initio Study of the Radical Structures, C-H, S-H, and C-C Bond Dissociation Energies, and Transition Structures for H Abstraction by Thiyl Radicals, J. Am. Chem. Soc. 120, 8848-8855 (1998).
139. A. Rauk, J. L. McCann, H. Wieser, P. Bour, R. G. Kostyanovsky, Y. I. Elnatanov, and I. V. Vystorop, Skeletal Vibrational Circular Dichroism of a Series of Bicyclic Dilactones: The Fingerprint Region?, Can. J. Chem. in press (accepted 98/01/05).
138. G. V. Shustov, F. Sun, T. S. Sorensen, A. Rauk, Chiroptical Properties of the Ketene and Diazo Chromophores. I. Conformations and Optical Activity of 1-Alken-1-ones and 1-Diazoalkanes vs. Aldehydes. J. Org. Chem., 63, 661-669 (1998).
137. J. L. McCann, A. Rauk, and H. Wieser, A Conformational Study of (1S,2R,5S)-(+)-Menthol Using Vibrational Circular Dichroism Spectroscopy, Can. J. Chem. 76, 274-283 (1998).
136. E. Bures, J.A. Nieman, S. Yu, P.G. Spinazze, J.-L.J. Bontront, I.R. Hunt, A. Rauk, B.A. Keay*, Regioselective Preparation of 2,4-, 3,4-, and 2,3,4-Substituted Furan Rings. Part 2: The Regiospecific Lithiation of 2-Silylated-3-Substituted Furan Rings, J. Org. Chem., 62, 8750-8759 (1997).
135. D. D. M. Wayner, K. B. Clark, A. Rauk, D. Yu, and D. A. Armstrong, C-H Bond Dissociation Energies of Alkyl Amines, J. Am. Chem. Soc., 119, 8925-8932 (1997).
134. J. L. McCann, A. Rauk, and H. Wieser, Infrared absorption and vibrational circular dichroism spectra of poly(vinyl ether) containing diastereomeric menthols as pendants, J. Mol. Struct., 408, 417-420 (1997).
133. V. Maharaj, A. Rauk, J. H. van de Sande, and H. Wieser, Infrared absorption and vibrational circular dichroism spectra of selected deoxyoctanucleotides complexed with daunorubicin, J. Mol. Struct. 408, 315-318 (1997).
132. V. Maharaj, J. H. van de Sande, D. Tsankov, A. Rauk, and H. Wieser, FT-IR and VCD spectra of Selected Octadeoxynucleotides , Mikrochim. Acta [Suppl.] 14, 529-530 (1997).
131. D. A. Armstrong, D. Yu, and A. Rauk, Gas Phase and Aqueous Thermochemistry of Hydrazine and Related Radicals and the Energy Profiles of Reactions with H. and OH.: An Ab Initio Study, J. Phys. Chem. 101, 4761-4769 (1997).
130. J. M. Coxon, R. G. A. R. Maclagan, A. Rauk, A. J. Thorpe,and D. Whalen, Rearrangement of Protonated Propene Oxide to Protonated Propanal, J. Am. Chem. Soc. 119, 4712-4718 (1997).
129. G. V. Shustov, M. T. H. Liu, A. Rauk, Origin of the Stereodelectivity of Intramolecular 1,2-Hydrogen Shift in Singlet Chlorocarbenes. A Theoretical Study, J. Phys. Chem. A, 101, 2509-2513 (1997).
128. A. Rauk, D. Yu, and D. A. Armstrong, Toward Site Specificity of Oxidative Damage in Proteins: C-H and C-C Bond Dissociation Energies and the Reduction Potential of the a-C-Centered Radicals of Alanine, Serine, and Threonine Residues - an Ab Initio Study, J. Am. Chem. Soc. 119, 208-217 (1997).
127. R. G. Kostyanovsky, Y. I Elnatanov, I. I. Chervin, S. V. Konovalikhin, L. O. Atovmyan, and A. Rauk. Heterolytic Fragmentation of 4-Hydroxy-6,6,7,7-tetramethyl-D2-dehydroquinuclidine-2,3-dicarboxylic Acid Esters, Mendeleev Commun., 108-110 (1996).
126. A. Nicolaides, A. Rauk, M. N. Gloukhoutsev, and L. Radom, Heats of Formation from G2, G2(MP2) and G2(MP2,SVP) Total Energies, J. Phys. Chem., in press (accepted 96/09/05).
125. D. A. Hrovat, A. Rauk, T. S. Sorensen, H. K. Powell, and W. T. Borden, Ring Opening of Bicyclo[n.1.0]alkanones to 2-Cycloalkanon-1,3-diyl s. Why Does Oxyallyl Diradical Formation Require Less Energy from Bicyclo[3.1.0]hexan-6-ones than from Bicyclo[1.1.0]butan-2-ones?, J. Am. Chem. Soc., 118, 4159-4166 (1996).
124. G. V. Shustov, M. Parvez, and A. Rauk, Conformation and Circular Dichroism of Some N-Nitropyrrolidines, J. Chem. Soc. Perkin 2, 1907-1914 (1996).
123. A. Rauk, D. Yang, G. V. Shustov, J. McCann, and H. Wieser, The Electronic and Vibrational Circular Dichroism of 3-, and 4-Methylazetidin-2-one , Applied Spectrosc., 50, 630 (1996).
122. G. V. Shustov and A. Rauk, 3-Merthylazetidin-2-one and Its Precursors: Optical Resolution and Absolute Configuration, Tetrahedron Asymmetry, 7, 699-706 (1996).
121. D. A. Armstrong, D. Yu, and A. Rauk, Oxidative Damage to the Glycyl a-Carbon in Proteins: an Ab Initio Study of the C-H Bond Dissociation Energy and the Reduction Potential of the C-Centered Radical, Can. J. Chem., 79, 1922-1928 (1996).
120. A. Rauk, T. S. Sorensen, C. Maerker, J. W. de Carneiro, S. Sieber, and P. v. R. Schleyer, The Axial and Equatorial 1-Methyl-1-cyclohexyl Cation Isomers both have Chair Conformations but differ in C-C and C-H Hyperconjugation Modes, J. Am. Chem. Soc. 118, 3761 (1996).
119. A. Rauk and S. A. Glover, a Computational Study of Bisheteroatom Substituted Amides - Structure and Stereochemistry, J. Org. Chem., 61, 2337-2345 (1996).
118. I. R. Hunt, A. Rauk, and B. A. Keay, Why Do Catalytic Quantities of Lewis Acid Generally Yield More Product than 1:1 Equivalents in the Iintramolecular Diels-Alder Reactionwith a Furan Diene? Part 2. AM1 Calculations and Mathematical Simulation of the Equilibria , J. Org. Chem. 61, 751-757 (1996).
117. D. Yu, D. A. Armstrong and A. Rauk, The Structures and Relative Energies of Formamide (H2NCHO) and Radical Ions H2NCHO.+, H2NCOH.+, and H3NCO.+, Chem. Phys. 202, 243 (1996)..
116. I.V.Vystorop, A.Rauk, C.Jaime, I.Dinares, R.G.Kostyanovsky, Self-Assembly of Frame Structures. 10. Stereochemistry of 2,5-Dioxabicyclo[2.2.1]heptane-3,6-dione. Khim.Geterotsikl.Soedin., 1995, N 11, pp. 1479-1488; Chem.Heterocycl.Compd., 1995, vol.31, N 11, pp.1280-1288 (Engl.Transl).
115. I. V. Vystorop, A. Rauk, C. Jaime, I. Dinares, and R. G. Kostyanovsky, Stereochemistry of 2,5-Dioxabicyclo[2.2.1]heptane-3,6-dione, Khim. Geterotsikl. Soedin (Chem. Heterocyclic Comp.) 11, 1479-1488 (1995).
114. G. V. Shustov and A. Rauk, N-Nitrosubstituted Azetidines and Aziridines - the Inherently Non-planar Nitroamines: Conformational and Chiroptical Properties, J. Org. Chem. 60, 5891-5898 (1995) - NATO - reprints not ordered.
113. A. Rauk, C. Jaime, I. V. Vystorop, V. M. Anisimov, and R. G. Kostyanovsky, 2,5-Dioxabycyclo[2.2.2]octane-3,6-diones. A Conformational Study by Ab Initio MO and Molecular Mechanics Calculations,, J. Mol. Struct. (THEOCHEM), 342, 93-101 (1995) - NATO
112. D. Yang and A. Rauk, The A Priori Calculation of Vibrational Circular Dichroism, Rev. Comput. Chem. K. B. Lipkowitz and D. B. Boyd, Eds, VCH Publishers, Inc., New York, NY, Vol 7, pp 261-301 (1995)
111. G. V. Shustov and A. Rauk, 2,5-Dimethyl-delta3-pyrroline: a Novel Optically Active C2-Symmetric Secondary Amine, Tetrahedron Let., 36, 5449-5452 (1995) - NATO
110. A. Rauk, T. S. Sorensen, and F. Sun, Preparation and Structure Investigations of Simple Bicyclo[1.1.0]butanones, J. Am. Chem. Soc.., 117, 4506-4514 (1995).
109. A. Rauk, D. Yu, P. Borowski, and B. Roos, CASSCF, CASSPT2, and MRCI Investigations of Formyloxyl Radical (HCOO.), Chemical Physics, 197, 73-80 (1995) - reprints not ordered.
108. A. Rauk, I. F. Shishkov, L. V. Vilkov, K. F. Koehler, and R. G. Kostyanovsky, Structures and Chiroptical Properties of the Parent Nerve Gas - Methoxy Methylphosphonofluoridate - by Ab Initio Calculations, Electron Diffraction Analysis and NMR Spectroscopy, J. Am. Chem. Soc., 117, 7180 -7185 (1995). - NATO - reprints not ordered
107. J. A. Nieman, B. A. Keay, M. Kubicki, D. Yang, A. Rauk, D. Tsankov, and H. Wieser, Determining Absolute Configuration by Spectroscopic Means: the Vibrational Circular Dichroism Spectrum of (+)-1S,5S,6S- and (-)-1R,5R,6R-spiro[4.4]nonane-1,6-diol, J. Org. Chem. 60, 1918 - 1919 (1995).
106. A. Rauk, D. Yang, D. Tsankov, H. Wieser, Yu. Koltypin, A. Gedanken, and G. V. Shustov, Chiroptical Properties of 1-Azabicyclo[3.1.0]hexane in the Vacuum-UV and IR Regions, J. Am. Chem. Soc., 117, 4160-4166 (1995). - NATO - reprints not ordered
105. D. Yu, A. Rauk, and D. A. Armstrong, The Solution Thermochemistr y of the Radicals of Glycine, J. Chem. Soc. Perkin 2, 553 - 560 (1995).
104. D. Yu, A. Rauk, and D. A. Armstrong, The Radicals and Ions of Glycine: An ab initio Study of the Structures and Gas Phase Thermochemistry , J. Am. Chem. Soc. 117, 1789 - 1796 (1995).
103. G. V. Shustov and A. Rauk, Nitrosoazetidines, J. Am. Chem. Soc. 117, 928-934 (1995) - NATO - reprints not ordered
102. I. R. Hunt, C. Rogers, S. Woo, A. Rauk, and B. A. Keay, Why Do Catalytic Quantities of Lewis Acid Generally Yield More Product than 1:1 Equivalents in the IMDAF Reaction? Competitive Complexation NMR Studies Provide an Answer. , J. Am. Chem. Soc., 117, 1049-1056 (1995)- reprints not ordered
101. A. Rauk, I. R. Hunt, and B. A. Keay, Lewis Acidity and Basicity: An Ab Initio Study of Proton and BF3 Affinities of Oxygen-Containin g Organic Compounds, J. Org. Chem. 59, 6806-6816 (1994).
100. I. V. Vystorop, G. V. Shustov, A. Rauk, and R. G. Kostyanovsky, Abso lute configuration of 1,4-Dialkyl-2,5-dioxabicyclo[2.2.1]haptane-3,6-diones Enantiomers, Mendeleev Commun., 97-99 (1994) - NATO
99. D. Yu, A. Rauk, and D. A. Armstrong, The Radicals and Ions of Formic and Acetic Acids Acids: An ab initio Study of the Structures and Gas and Solution Phase Thermochemistry, J. Chem. Soc. Perkin 2, 2207 - 2215 (1994).
98. A. Rauk and T. B. Freedman, Chiroptical Techniques and their Relationship to Biological Molecules, Big or Small. , Int. J. Quant. Chem., Quantum Chemistry Symposium 28 , 315-338 (1994).
97. A. Rauk, D. Yu, and D. A. Armstrong, Carboxyl Free Radicals: Formyl and Acetyl Revisited, J. Am. Chem. Soc., 116, 8222-8228 (1994).
96. D. Yang and A. Rauk, Vibrational Circular Dichroism Intensities: Calculations by ab initio Second Order Moller-Plesset Vibronic Coupling Theory, J. Chem. Phys. 100, 7995-8002 (1994).-reprints not ordered.
95. J. W. de M. Carneiro, P. v. R. Schleyer, M. Saunders, R. Remington, H. F. Schaefer III, A. Rauk, and T. S. Sorensen, Protonated Ethane: A Theoretical Investigation of C2H7+ Structures, Energies, and Vibrational Frequencies. J. Am. Chem. Soc. 116, 3483-3493 (1994)
94. G. V. Shustov, A. V. Kachanov, I. I. Chervin, R. G. Kostyanovsky, and A. Rauk, Stereochemistry and Chiroptical Properties of 1,3-Dialkylazi ridinones (a-Lactams). Chiral Rules for the non-planar Amide Chromophore, Can J. Chem., 72, 279-286 (1994). Reprints not ordered.
93. D. Yu, A. Rauk, and D. A. Armstrong , Gas and solution phase thermochemistry and transition energies of NH2., NH3+., and their aquo complexes: An ab initio study. Can. J. Chem., 72, 471-483 (1994)
92. A. Rauk, D. A. Armstrong, and D. Yu, The Lifetime of Gas Phase CO2.- and N2O.- Calculated from the Transition Probability of the Autodetachment Process A- - A + e-. Int. J. Chem. Kinet., 26, 7 (1994)
91. A. Rauk, T. Eggimann, H. Wieser, G. V. Shustov, and D. Yang, The Vibrational Circular Dichroism Spectrum of 2-Methylaziridine: Dominance of the Absolute Configuration at Nitrogen. Can. J. Chem., 72, 506-513 (1994)
90. D. Yang, G. V. Shustov, R. G. Kostyanovski, T. Eggimann, H. Wieser and A. Rauk,, Local and framework stereochemistry and vibrational circular dichroism: 1,2- and 2,3-dimethylaziridines, Can. J. Chem., 71, 2028-2037 (1993)
89. G. V. Shustov, A. V. Kachanov, V. A. Korneev, R. G. Kostyanovsky, and A. Rauk, Chiroptical Properties of C2-Symmetric N-Halaziridines. Chiral Rules for the N-Halaziridine Chromophore. J. Am. Chem. Soc., 115, 10267-10274 (1993)
88. D. Yang, A. Rauk, Sum Rules for Atomic Polar and Axial Tensors from Vibronic Coupling Theory. Chem. Phys., 178, 147-154 (1993)
87. G. V. Shustov and A. Rauk, Chiroptical Properties of the Inherently Non-planar Nitroamine Chromophore in N-nitroaziridines, J. Chem. Soc. Chem. Commun., 1669 (1993).
86. D. A. Armstrong, A. Rauk and D. Yu, Structures, binding energies, and thermodynamic functions, of NH4+ and NH3+., and their H2O complexes, Can. J. Chem. 71, 1368-1377 (1993).
85. A. Rauk, E. Tschuikow-Roux, Y. Chen, M. P. McGrath, L. Radom, The Possible Role of ClO3 Isomers in Relation to Atmospheric Ozone, J. Phys. Chem., 97, 7947-7954 (1993).
84. D. A. Armstrong, A. Rauk, and D. Yu, Aminoalkyl and Alkylaminium Free Radicals and Related Species: Structures, Thermodynamic Properties, Reduction Potentials and Aqueous Free Energies. J. Am. Chem. Soc. 115, 666 - 673 (1993). (Erratum 116, 8432 (1994))
83. D. Yang and A. Rauk, Vibrational Circular Dichroism Intensities: Ab Initio Vibronic Coupling Theory Using the Distributed Origin Gauge. J. Chem. Phys., 97, 6517-6534 (1992)
82. A. Rauk, D. A. Armstrong, and D. Yu, The Transition Probability for Electron Loss from Anions in the Gas Phase: the Lifetime of O2 -, J. Chem. Phys., 97, 5522 - 5531 (1992).
81. G. V. Shustov, A. V. Kachanov, G. K. Kadorkina, R. G. Kostyanovsky, and A. Rauk, Stereochemistry and Chiroptical Properties of the Non-planar Nitrosamine Group in N-Nitrosaziridines. J. Am. Chem. Soc. 114, 8257 - 8262 (1992).
80. D. Yu, A. Rauk, and D. A. Armstrong, Electron Affinities and Thermodynamic Properties of Some Triatomic Species, J. Phys. Chem. 96, 6031 - 6038 (1992).
79. S. T. Pickard, H. E. Smith, P. L. Polavarapu, T. M. Black, A. Rauk and D. Yang, Synthesis, Experimental and Ab initio Theoretical Vibrational Circular Dichroism and Absolute Configurations of Substituted Oxiranes, J. Am. Chem. Soc. 114, 6850 - 6857 (1992) (Erratum: J. Am. Chem. Soc. 116, 4529 (1994)).
78. G. V. Shustov, A. V. Kachanov, G. K. Kadorkina, R. G. Kostyanovsky, and A. Rauk, Chiroptical Properties of the Non-planar Nitrosamine Chromophore in N-Nitrosaziridines, J. Chem. Soc. Chem. Commun., 705 - 706 (1992)
77. D. Yu, D. A. Armstrong, and A. Rauk, Hydrogen Bonding and Barriers to Internal Rotation in Glycine and Its Zwitterion (hypothetical) in the Gas Phase. Can. J. Chem., 70, 1762 - 1772 (1992).
76. A. Rauk, T. Eggimann, H. Wieser and D. Yang,, The Infrared Spectrum of 2-Methylaziridine from Scaled ab initio Force Fields. Can. J. Chem., 70, 464 - 477 (1992).
75. G. V. Shustov, G. K. Kadorkina, S. V. Varlamov, A. V. Kachanov, R. G. Kostyanovsky, and A. Rauk, Non-planar Amide Group in N-Acylaziridines: Conformational Behavior and Chiroptical Properties, J. Am. Chem. Soc., 114, 1616 - 1623 (1992).
74. A. Rauk and D. Yang, The VCD and IR Spectra of 2-Methyloxirane and 2,3-Dimethyloxirane: Ab Initio Vibronic Coupling Theory with the 6-31G*(0.3) Basis set. J. Phys. Chem. 96, 437 - 446 (1992).
73. Y. Chen, A. Rauk, and E. Tschuikow-Roux, On the question of Negative Activation Energies: RRKM and G1 Theoretical Study of the Reactions: CH3 + HX --> CH4 + X (X = Cl, Br), J. Phys. Chem., 95, 9900 - 9908 (1991)
72. Y. Chen, E. Tschuikow-Roux, and A. Rauk, Intermediate Complexes and Transition Structures for the Reactions: CH3 + HX --> CH4 + X (X = Cl, Br): Application of G1 Theory, J. Phys. Chem., 95, 9832 - 9836 (1991)
71. P. L. Polavarapu, S. T. Pickard, H. E. Smith, T. M. Black, A. Rauk and D. Yang, Vibrational Circular Dichroism and Absolute Configuration of Substituted Thiiranes. J. Am. Chem. Soc., 113, 9747 - 9756 (1991).
70. Y. Chen, A. Rauk, and E. Tschuikow-Roux, Structures, Barriers for Internal Rotation, Vibrational Frequencies, and Thermodynamic Functions of the a,a,b-Trifluoroethyl, a,a,b,b-Tetrafluoroeth yl, and a,a,b,b,b-Pentafluoroethyl Radicals: An Ab Initio Study, J. Chem. Phys., 95, 2774 - 2786 (1991).
69. Y. Chen, A. Rauk, and E. Tschuikow-Roux, Structures, Barriers for Internal Rotation, Vibrational Frequencies, and Thermodynamic Functions of the CH2FCHF, CHF2CHF, and CF3C HF Radicals: An Ab Initio Study, J. Chem. Phys., 94, 7299 - 7310 (1991).
68. A. Rauk, Vibrational Circular Dichroism Intensities: Ab Initio Calculations, in "New Developments in Molecular Chirality", P. G. Mezey, Ed., Kluwer Academic Publishers, (1991).(ACS citation: Understanding Chem. React., 5, 57-92 (1991).
67. A. Rauk, R. Dutler, S. M. Whitworth, and T. S. Sorensen, Ab Initio Search for the Structure of the 4-Protoadamantyl Cation. J. Am. Chem. Soc., 113, 411 - 416 (1991)
66. Y. Chen, A. Rauk, and E. Tschuikow-Roux, Structures, Barriers for Internal Rotation, Vibrational Frequencies, and Thermodynamic Functions of the b-Fluoroethyl, b,b-Difluoroethyl, and b,b,b-Trifluoroethyl Radicals: An Ab Initio Study, J. Chem. Phys., 93, 6620-6629 (1990)
65. A. Wahhab, D. F. Tavares, and A. Rauk, Optically Pure (S)-Cyclopent-2- en-1-ol and (S)-3-Methoxycyclopentene. Can. J. Chem. 68, 1559 (1990).
64. Y. Chen, A. Rauk, and E. Tschuikow-Roux, Structures, Barriers for Rotation and Inversion, Vibrational Frequencies, and Thermodynamic Functions of the Ethyl, a-Fluoroethyl, and a,a-Difluoroethy l Radicals: An Ab Initio Study, J. Chem. Phys., 93, 1187-1195 (1990)
63. G. V. Shustov, S. V. Varlomov, A. Rauk, and R. G. Kostyanovsky, Chirop tical Properties of the Diazirine Chromophore. J. Am. Chem. Soc. 112, 3403 (1990).
62. Y. Chen, A. Rauk, and E. Tschuikow-Roux, The Structure and Thermodynamic Functions of the sec-Butyl Radical: An Ab Initio Study, J. Phys. Chem. 94, 6250-6254 (1990).
61. R. Dutler, R. A. Shaw, H. Wieser, and A. Rauk, IR and VCD of (S)-a-d-Ethanol, J. Am. Chem. Soc., 112, 5401-5410 (1990).
60. R. Dutler, D. Yang, and A. Rauk, IR and VCD Intensities of Model Systems CH3OH, CH3NH2, NH2NH2, NH2OH, and HOOH and the Deuterated Species, ND2ND2, DOOH, and DOOD: A Theoretical Study using the Vibronic Coupling Formalism, Can. J. Chem., 68, 258-266 (1990).
59. Y. Chen, A. Rauk, and E. Tschuikow-Roux, The Structure and Thermodynamic Functions of the Isopropyl Radical: An Ab Initio Study, J. Phys. Chem., 94, 2775-2777 (1990).
58. R. Dutler, A. Rauk, and R. A. Shaw, Scaled Ab Initio Force Field and Vibrational Spectra of Azetidine, J. Phys. Chem., 94, 118-124 (1990).
57. R. Dutler and A. Rauk, A Study of Calculated IR and VCD Intensities of Oxirane and its Deuterated Analogues, J. Am. Chem. Soc., 111, 6957-6966 (1989).
56. R. Dutler, A. Rauk, T. S. Sorensen, and S. M. Whitworth, An Ab Initio Molecular Orbital Study of the 2-Adamantyl Cation, J. Am. Chem. Soc., 111, 9024-9029 (1989).
55. G. V. Shustov, S. V. Varlamov, I. I. Chervin, A. E. Aliev, R. G. Kostyanovsky, D. Kim, and A. Rauk, Asymmetric Nitrogen. 72. Geminal Systems. 46. N-Chlorooxaziridines: Optical Activation, Absolute Configuration and Chiroptical Properties, J. Am. Chem. Soc., 111, 4210 (1989).
54. R. A. Shaw, C. Ursenbach, A. Rauk, and H. Wieser, Comparison of STO-3G and 3-21G Ab Initio Force fields for Ethane, Propane, Dimethyl Ether, and Cyclobutane: Effects of Geometry and Scaling on Calculated Frequencies, Eigenvectors, and Infrared Absorption Intensities, Can. J. Chem. 66, 1318 (1988).
53. R. A. Shaw, C. Castro, R. Dutler, A. Rauk, and H. Wieser, The Vibrational Spectra (100-1600 cm-1) and Scaled Ab Initio STO-3G and 3-21G Harmonic Force Fields for Norbornane, Norbornene, and Norbornadiene, J. Chem. Phys., 89, 716 (1988).
52. G. V. Shustov, G. K. Kadorkina, R. G. Kostyanovsky, and A. Rauk, Asy mmetric Nitrogen. 67. Geminal Systems. 41. Chiroptical Properties of N-Chloro- and N-Bromo Derivatives of Three-Membered Nitrogen Heterocycles: Aziridines and Diaziridines, Journal of the American Chemical Society, 110, 1719 (1988).
51. C. G. Carlson, J. E. Hall, Y. Y. Huang, S. Kotila, A. Rauk, and D. F. Tavares, The Preparation of Esters of Formic Acid Using Boron Oxide, Canadian Journal of Chemistry, 65, 2461 - 2463 (1987).
50. C. R. Castro, R. Dutler, A. Rauk, and H. Wieser, The Structures of Bicyclo[2.2.1]heptanes: Norbornane, Norbornene, Norbornadiene, 7-Oxanorbornane, and 7-Thianorbornane, Journal of Molecular Structure (Theochem), 152, 241-253 (1987).
49. A. Rauk, G. Hamilton, and G. J. Moore, Mechanistic Consequences of Charge Transfer Systems in Serine Proteases and Angiotensin: Semiempirical Computations, Biophysical and Biochemical Research Communications, 145, 1349 (1987).
48. R. Dutler, A. Rauk, and T. S. Sorensen, A Dynamic H NMR and Ab Initio MO Investigation of the Barrier to Pyramidal Inversion in Azetidine, Journal of the American Chemical Society, 109, 3224 - 3228, (1987)
47. S. Collins, R. Dutler and A. Rauk, The Structure and Barrier to Inversion of Tetrasilabicyclo[1.1.0]butane. Comparison to Bicyclo[1.1.0]but ane, Journal of the American Chemical Society, 109, 2564-2569 (1987).
46. A. Rauk and R. Dutler, Implementation and Applications of Gaussian 82 on a CDC Cyber 205, Journal of Computational, Chemistry, 8, 324-332 (1987).
45. R. L. DeKock, R. Dutler, A. Rauk, R. D. van Zee, Can F2H+ Exist in the Topological Form FHF+?, Inorganic Chemistry, 25, 3329-3330 (1986).
44. G. W. L. Ellis, D. F. Tavares, and A. Rauk, The Mechanism of an Intramolecular Michael Addition: a MNDO Study, Canadian Journal of Chemistry, 63, 3510-3515 (1985).
43. S. Collins, T. G. Back, and A. Rauk, The Electronic Structure of Selenoformaldehyde, Journal of the American Chemical Society, 107, 6589-6592 (1985).
42. A. Rauk, W. J. Bouma, and L. Radom, Isomerization of Cyclopropylidene to Allene, Journal of the American Chemical Society, 107, 3780-3786 (1985).
41. A. Rauk and S. Collins, The Electronic Structures of Hydrogen Sulfide, Methanethiol, and Hydrogen Selenide, Journal of Molecular Spectroscopy, 105, 438-452 (1984).
40. A. Rauk, Chiroptical Properties of Disulfides. Ab Initio Studies of Dihydrogen Disulfide and Dimethyl Disulfide, Journal of the American Chemical Society, 106, 6517-6524 (1984)
39. A. Rauk, D. F. Tavares, M. A. Khan, A. J. Borkent, and J. F. Olson, Conformational Analysis of Chiral Hindered Amides, Canadian Journal of Chemistry, 61, 2572-2580 (1983).
6.Papers Presented at Meetings since 1987 (approximate lifetime numbering)
94. A. Rauk, D. A. Armstrong, and M. J. Pushie, Calculating Accurate Free Energies of Solvation For Transition Metal Complexes. Methodology and Application for Determining Redox Potentials, 224th ACS National Meeting, Boston, MA, August 18-22, 2002.
93. M. J. Pushie, A. Rauk, and D. A. Armstrong, Calculating Accurate Free Energies of Solvation For Transition Metal-Containing Complexes. Methodology and Application for Determining Redox Potentials, CSC2002 (85th Canadian Society for Chemistry Conference and Exhibition), Vancouver, BC, Jun 2 - 5, 2002.
92. D. A. Armstrong and A. Rauk, The Role of Trimers in Electron Capture by HCl: An Ab Initio Study CSC2002 (85th Canadian Society for Chemistry Conference and Exhibition), Vancouver, BC, Jun 2 - 5, 2002.
91. P. Brunelle, D. A. Armstrong, and A. Rauk, Beta-Sheet Models of Amyloid-Beta Peptide, Ernest Davidson Conference, Seattle WA, July 22-26, 2001.
90. M. J. Pushie, A. Rauk, and D. A. Armstrong, Copper(II)-Peptide Complexes Relevant to Prions and Alzheimer's Ab: A Density Functional Study, Ernest Davidson Conference, Seattle WA, July 22-26, 2001.
89. D. L. Reid, G. V. Shustov, A. Rauk, and D. A. Armstrong, Oxidative Damage to Model Peptides. A Kineti ab Initio Solution Phase Study, Ernest Davidson Conference, Seattle WA, July 22-26, 2001.
88. A. Rauk, D. P . Fairlie,and D. A. Armstrong, Computational Studies of Oxidative Damage to Proteins: Implications for Alzheimer's Disease, Ernest Davidson Conference, Seattle WA, July 22-26, 2001.
87. A. Rauk, D. P . Fairlie, D. L. Reid, and D. A. Armstrong, Mechanisms of Oxidative Damage in Ab of Alzheimer's Disease, Gordon Conference on Free Radical Reactions, Holderness, NH, July 15-20, 2001 (Invited).
86. P. Brunelle, D. A. Armstrong, and A. Rauk, Beta-Sheet Models of Amyloid-Beta Peptide, CSC2001 (84th Canadian Society for Chemistry Conference and Exhibition), Montreal, PQ, May 26 - 30, 2001.
85. M. J. Pushie, A. Rauk, and D. A. Armstrong, Copper(II)-Peptide Complexes Relevant to Prions and Alzheimer's Ab: A Density Functional Study, CSC2001 (84th Canadian Society for Chemistry Conference and Exhibition), Montreal, PQ, May 26 - 30, 2001.
84. D. L. Reid, G. V. Shustov, A. Rauk, and D. A. Armstrong, Oxidative Damage to Model Peptides. A Kineti ab Initio Solution Phase Study, CSC2001 (84th Canadian Society for Chemistry Conference and Exhibition), Montreal, PQ, May 26 - 30, 2001.
83. A. Rauk, Orbital Interaction Theory: Visually and Interactively, CSC2001 (84th Canadian Society for Chemistry Conference and Exhibition), Montreal, PQ, May 26 - 30, 2001 (Invited).
82. A. Rauk, D. A. Armstrong, and D. P. Fairlie, Mechanisms of Oxidative Damage Related to Alzheimer's Disease, Pacifichem 2000, Waikiki, Hawaii, December 12 - 17, 2000 (Invited)
81. A. Rauk, D. A. Armstrong, and D. P. Fairlie, Mechanisms of Oxidative Damage Related to Alzheimer's Disease, CSC2000 (83rd Canadian Society for Chemistry Conference and Exhibition), Calgary, AB, May 27 - 31, 2000.
80. A. Rauk and D. A. Armstrong, The Dipole Bound Anion to Valence State Transition in HBr Dimer Anion: an Ab Initio Study, CSC2000 (83rd Canadian Society for Chemistry Conference and Exhibition), Calgary, AB, May 27 - 31, 2000.
79. D. A. Block, A. Rauk, and D. A. Armstrong, Free Energies of Solution of (alpha)-C-Radicals of Alcohols, 21 Miller Conference on Radiation Chemistry, Dooerweth, The Netherlands, April 24-29, 1999.
78. D. A. Block, A. Rauk, and D. A. Arnstrong, A Statistical Mechanical Examination of the Solvation of Acetic Acid and Glycine Zwitterion and Neutral Species, 13th Canadian Symposium on Theoretical Chemistry, Vancouver, BC, August 2 - 7, 1998.
77. D. Yu, A. Rauk, G. V. Shustov, D. A. Block, and D. A. Armstrong. Applications of MO Theory to Mechanisms of Peptide Radiolysis, presented at the 1998 Gordon Conference on Radiation Chemistry, July 6th, 1998. (Invited Paper)
76. D. A. Armstrong, D. Yu, and A. Rauk, Peptide Damage in and around Cysteine Residues: a Theoretical Study, 81st CSC Conference and Exhibition, Whistler, BC, May 31 - June 4, 1998.
75. D. A. Block, D. Yu, D. A. Armstrong, and A. Rauk, Proline alpha-C-H Bond Dissociation Energies, 12th International Symposium on High Performance Computer Systems and Applications, Ednonton, AB, May 20 - 22, 1998.
74. D. Yu, A. Rauk, and D. A. Armstrong , Products and Mechanisms of
Electron Reactions with Molecule
Clusters: an ab initio Approach, presented in the Department of Physics
at the Technical University of Gdansk, Poland on April 20th, 1998. (Invited
Paper)
73. D. Yu, A. Rauk, G. V. Shustov, D. A. Block, and D. A. Armstrong, Oxidative Damaga to the Protein Backbone: an Ab Initio Study, 11th Congress of the Polish Radiation Society, Siedlce, Poland, April 15, 1998. (Invited Paper)
72. D. Yu, A. Rauk, J. Taylor, G. V. Shustov, D. A. Block, and D. A. Armstrong, (1997) Site Specificity of Oxidative Damage in Proteins, Fifth North American Chemistry Meeting, Cancun, Mexico, 11-15, November (Invited Paper).
71. D. Yu, A. Rauk and D. A. Armstrong, (1997) Structures of Some Gas Phase Clusters and Their Roles in Electron Reactions, Lodz, Poland
70. V. Maharaj, p. Bour, A. Rauk, and H. Wieser,, (1997) Deoxyoctanucleotides and their Daunarubicin Complexes: Observed and Calculated VCD Spectra, CD '97: 6th International Conference on Circular Dichroism, Pisa, Italy, 21-24 September.
69. A. Rauk, J. L. McCann, H. Wieser, P. Bour, R. G. Kostyanovsky, I. V. Vystorop, and Y. I. Elnatanov, (1997) Skeletal Vibrational Circular Dichroism of Bicyclic Dilactones: The Fingerprint Region?, CD '97: 6th International Conference on Circular Dichroism, Pisa, Italy, 21-24 September.
68. H. Wieser, J. L. McCann, V. Maharaj, A. Rauk, and P. Bour, (1997) Vibrational Circular Dichroism - Reaching Maturity, 43rd ICASS (Invited Paper).
67. I.V.Vystorop, I.I.Chervin, A.Rauk, V.N.Voznesensky and R.G.Kostyanovsky, (1997) 13C NMR STUDY OF 2,5-DIOXABICYCLO[2.2.1]HEPTANE-3,6-DIONES, 13th International Meeting on NMR Spectroscopy University of Exeter, UK, 6-11 July,
66. J. L. McCann, A. Rauk, and H. Wieser, The infrared absorption and VCD spectra of poly(vinyl ether) containing diastereomeric menthols as pendants.
65. V. Maharaj, A. Rauk, J. H. van de Sande, and H. Wieser, Infrared absorption and VCD spectra of selected deoxyoctanucleotides complexed with daunorubicin.
64. J. L. McCann, A. Rauk, and H. Wieser, (1996) VCD Spectra of Optically Active Polymers, 12th European Symposium on Polymer Spectroscopy, Lyon, July 8-10. - Poster
63. G. V. Shustov, F. Sun, T. S. Sorensen, and A. Rauk, (1996) Optical Activity of Aldehydes, Ketenes, and Diazoalkanes: The Octant Rule Revisited. 79th CSCCE - St. John's, Newfoundland, June 23 - 26.- Oral
62. A. Rauk, D. Yang, J. L. McCann, H. Wieser, and G. V. Shustov, (1996) The Vibrational Optical Activity of b-Lactams. 3- and 4-Methylazetidin-2-one. 79th CSCCE - St. John's, Newfoundland, June 23 - 26.- Oral
61. A. Rauk, D. A. Armstrong and D. Yu, (1996) Protein Modelling by Ab Initio Calculations: Susceptibility to Oxidative Damage at Gly, Ala, Ser, Thr, Cys, and Pro. 79th CSCCE - St. John's, Newfoundland, June 23 - 26.- Oral
60. D. Yu, A. Rauk, and D. A. Armstrong, (1996) Reactivity and Thermochemistry of Hydrazine Radical Species in Water. 79th CSCCE - St. John's, Newfoundland, June 23 - 26.- Oral
59. J. L. McCann, A. Rauk, and H. Wieser, (1996) The Vibrational Circular Dichroism Spectra of Poly(menthyl vinyl ether) and Poly(isomenthyl vinyl ether). 79th CSCCE - St. John's, Newfoundland, June 23 - 26.- Poster
58. V. Maharaj, P. Bour, A. Rauk, J. H. van de Sande, and H. Wieser, (1996) The Vibrational Circular Dichroism Spectra of Selected Octadeoxyribonucleotides, 79th CSCCE - St. John's, Newfoundland, June 23 - 26.- Oral
57. V. Maharaj, A. Rauk, J. H. van de Sande, and H. Wieser, (1996) FT-VCD Spectra of Selected Octadeoxyribonucleotides Simulated by the Coupled Oscillator Model, 16th Austin Symposium on Molecular Structure, Austin, Texas, March 4 - 6.- Poster
56. J. L. McCann, A. Rauk, and H. Wieser, (1996) The Vibrational Circular Dichroism Spectra of Diastereomeric Menthols, 16th Austin Symposium on Molecular Structure, Austin, Texas, March 4 - 6.- Poster
55. V. Maharaj, P. Bour, A. Rauk, J. H. van de Sande, and Wieser, (1996) Simulating Vibrational Circular Dichroism Spectra of Several Octadeoxyribonucleotides by Ab Initio Means, 16th Austin Symposium on Molecular Structure, Austin, Texas, March 4 - 6.- Oral
54. V. Maharaj, A. Rauk, J. H. van de Sande, and H. Wieser (1995), Computational Interpretion the FT-VCD of Selected Octadeoxynucleot ides, Pacifichem '95, Honolulu, Hawaii, December 17-22.
53. D. A. Armstrong, D. Yu, and A. Rauk, (1995) Reduction Potentials and Bond Dissociation Energies of Peptide Systems: The a-C-Centred Radical and the Peptide a-C-H Bond., 19th Miller Conference on Radiation Chemistry, Cervia/Milano, Italy, Sept. 16-21.
52. V. Maharaj, J. H. van de Sande, D. Tsankov, A. Rauk, and Wieser (1995), Toward Interpreting the FT-VCD of Selected Octadeoxynucleotides, 10th International Conference on Fourier Transform Spectroscopy, Budapest, Hungary, August 27-September 1.- Poster
51. D. Yang, A. Rauk, and H. Wieser (1995), The Absolute Stereochemistry of Cis,Cis-spiro[4.4]nonane-1,6-diol by FT-IR-VCD: Observed and Ab Initio Calculated Absorption and FT-VCD Spectra, 10th International Conference on Fourier Transform Spectroscopy, Budapest, Hungary, August 27-September 1.
50. A. Rauk, D. Yu, and D. A. Armstrong, (1995) Oxidative Damage to Peptides - Breaking the Ground , 12th Canadian Symposium on Theoretical Chemistry, Fredericton, N.B., August 5 - 11 (Invited Paper).
49. S. A. Glover, A. Rauk and C. A. Rowbottom, Homolytic Dissociation of Anomerically Stabilised N,N-dialkoxyamides, 1995 Gordon research Conference on Free Radical Chemistry, Plymouth, New Hampshire, July, 1995.
48. A. Rauk, I. V. Vystorop, C. Jaime, and R. G. Kostyanovsky (1995) Conformational Studies of 2,5-Dioxabycyclo[2.2.2]octane-3,6-diones. IX'th European Symposium on Organic Chemistry, Warsaw, Poland, June 18-23. Book of Abstracts, p252.
47. D. Yu, A. Rauk , and D. A. Armstrong (1995), T heoretical Study of Formyloxyl Radical (HCOO.) West Coast Theoretical Chemistry Conference, San Diego, March 29.
46. A. Rauk, D. Yang, and G. V. Shustov (1994) Vibrational Optical Activity of Aziridines: Electronic Factors in VCD, FACSS meeting, St. Louis, Mo., October 2-7 (Invited Paper).
45. K. F. Koehler, H. Zaddach, A. D. Kuntsevich, A. Rauk, and R. G. Kostyanovsky, Stereochemistry and the Possibility to Utilize Chemical Warfare Agents, The Second Moscow Conference on Chemical Disarmament, Demiliterization and Conversion (MOSCON94), Moscow, May 1994. - NATO
44. D. Yu, A. Rauk , and D. A. Armstrong (1994), Solution Stabilities of N-, C-, and O-Centered Radicals of Glycine 6th North American Meeting of the International Society for the Study of Xenobiotics, Raleigh, N.C., October 23-28.
43. D. Yu, A. Rauk , and D. A. Armstrong (1994), The Relative Stabilities of N-, C-, and O-Centered Radicals of Glycine Puls'94 Conference on Radiation Chemistry, Lodz, Poland, September 10-16.
42. D. Yu, A. Rauk , and D. A. Armstrong (1994), The Gas and Solution Phasec Thermochemistry of the Ions and Radicals of HCOOH and CH3COOH, Gordon Conference on Radiation Chemistry, Newport, RI July 17-22.
41. D. Yang and A. Rauk (1994) Vibrational Circular Dichroism Intensities by ab initio MP2 Vibronic Coupling Theory, 207th ACS National Meeting, San Diego, CA, March 13 - March 17.
40. A. Rauk and T. B. Freedman (1994), Chiroptical Techniques and their Relationship to Biological Molecules, Big or Small. 1994 Sanibel Symposium, Ponte Vedra, Florida, February 11-19 (Invited Paper).
39. D. Yu, D. A. Armstrong, and A. Rauk (1994), The Structures and Thermochemical Properties of the Radicals and Ions of HCOOH and CH3COOH, 77th CSCCE, Winnipeg, May 29-June 2.
38. D. A. Armstrong, D. Yu, and A. Rauk (1994), Thermochemistry and Kinetics of Some Radical Redox Reactions, 77th CSCCE, Winnipeg, (Invited Paper), May 29-June 2.
37. G. V. Shustov and A. Rauk (1993) , Aziridinones (a-Lactams) as the Simplest Models of the Intrinsic Chiral Non-planar Amide Chromophore, 5th International Conference on Circular Dichroism, Pingree Park, Colorado, August 18 - August 22.
36. A. Rauk, F. Sun, T. S. Sorensen, and G. V. Shustov (1993) , The Role of Excited State Geometry on the Optical Activity of Ketones, Ketenes, and Diazoalkanes, 5th International Conference on Circular Dichroism, Pingree Park, Colorado, August 18 - August 22.
35. D. Yang and A. Rauk (1993) Calculations of Vibrational Circular Dichroism Spectra Using ab initio Post-SCF Vibronic Coupling Theory, 5th International Conference on Circular Dichroism, Pingree Park, Colorado, August 18 - August 22.
34. D. Yang and A. Rauk (1993) Calculations of Vibrational Circular Dichroism Spectra Using ab initio Post-SCF Vibronic Coupling Theory, 8th American Conference on Theoretical Chemistry, Rochester, New York, June 28 - July 2.
33. D. A. Armstrong D. Yu, and A. Rauk (1993) A Theoretical Study on Solvation Energies of NH4+ and NH3+, 76th Canadian Society for Chemistry Conference and Exhibition, Sherbrooke, Que. May 30 - June 3.
32. D. Yu, A. Rauk and D. A. Armstrong (1993) Redox and Thermodynamic Properties of Amino Radicals. MillerConference on Radiation Chemistry, April 3 - 8, Windermere Hydro Hotel, England.
31. A. Rauk, D. Yu and D. A. Armstrong (1992) The Mechanism of Electron Loss from Anions in the Gas Phase. 75th Canadian Chemical Conference and Exposition, May 31 - June 4, Edmonton, Alberta (Invited Paper).
30. A. Rauk and D. Yang (1992) Ab Initio Infrared and Vibrational Circular Dichroism Intensities in 3-Ring Heterocycles. Comparison with Experiment. 75th Canadian Chemical Conference and Exposition, May 31 - June 4, Edmonton, Alberta (Invited Paper).
29. D. Yang and A. Rauk (1992) Ab Initio Vibronic Coupling Theory using the Distributed Origins with Origins at Nuclei Gauge. 75th Canadian Chemical Conference and Exposition, May 31 - June 4, Edmonton, Alberta.
28. D. A. Armstrong, D. Yu, and A. Rauk (1992) The Calculation of Electron Affinities and Thermodynamic Properties of some Diatomic Species. 75th Canadian Chemical Conference and Exposition, May 31 - June 4, Edmonton, Alberta.
27. D. Yu, A. Rauk, and D. A. Armstrong (1992) The Energy Profile for Electron Transfer between H2NCH2 and CO2. 75th Canadian Chemical Conference and Exposition, May 31 - June 4, Edmonton, Alberta.
26. A. Rauk, Y. Chen and E. Tschuikow-Roux (1991) Fluorinated Ethyl Radicals:Structures, IR Spectra, and Thermodynamic Functions, 7th International Congress on Quantum Chemistry, July 2 - 5, Menton, France.
25. A. Rauk and D. Yang (1991) VCD Spectra of Oxiranes and Thiiranes - Ab Initio VCT with 6-31G*(0.3) Basis Set, First Canadian Symposium on Computational Chemistry, May 19 - 22, Orford, Quebec.
24. F. Maurer, R. A. Shaw, R. Dutler, A. Rauk, and H. Wieser (1990) Charge Flow Contributions to Infrared Absorption and Vibrational Circular Dichroism Intensities of 1-d-Ethanol 45th Ohio State University Symposium on Molecular Spectroscopy, Columbus, Ohio.
23. Y. Chen, A. Rauk, and E. Tschuikow-Roux (1990) Structures, Barriers for Internal Rotation, Vibrational Frequencies, and Thermodynamic Functions of a,b-Difluoroethyl, a,b,b-Trif luoroethyl Radical and a,b,b,b-Tetrafluoroethyl Radicals: An Ab Initio Study, 20th International Symposium on Free Radicals, September 3 - 7, Susono, Shizuoka, Japan.
22. A. Rauk and D. Yang (1990) The VCD and IR Spectra of 2-Methylaziridine: Ab Initio Vibronic Coupling Theory with the 6-31G*(0.3) Basis set., The 10th IUPAC Conference on Physical Organic Chemistry, Aug 5 - 10, Haifa, Israel.
21. Y. Chen, A. Rauk, and E. Tschuikow-Roux (1990) Structures, Barriers for Rotation, Vibrational Frequencies, and Thermodynamic Functions of CH2FCH2, CHF2CH2, and CF3CH2 Radicals: An Ab Initio Study, 23rd International Symposium on Combustion, July , Orleans, France.
20. A. Rauk, R. Dutler, D. Yang (1989) IR and VCD Intensities of Model Systems CH3OH, CH3NH2, NH2NH2, NH2OH, and HOOH, The 1989 International Chemical Congress of the Pacific Basin Societies, Dec 17 - 22, Honolulu, Hawaii.
19. R. Dutler and A. Rauk, (1989) VCD and IR Intensities of Deuterated Oxiranes. An Ab Initio Study. 72nd Canadian Chemical Conference and Exposition, June 4 - 8, Victoria, B.C.
18. R. Dutler, A. Rauk, T. S. Sorensen and S. M. Whitworth, (1989) Unsymme trical Tertiary Carbocations. 72nd Canadian Chemical Conference and Exposition, June 4 - 8, Victoria, B.C.
17. A. Rauk, R. Dutler, S. M. Whitworth, and T. S. Sorensen, (1989) Ab Ibitio Search for the Structure of the 4-Protoadamantyl Cation. 10th Canadian Symposium on Theoretical Chemistry, August 24 - 30, Banff, Alberta.
16. R. Dutler, R. A. Shaw, H. Wieser, and A. Rauk, (1989) IR and VCD of a-d-Ethanol, 10th Canadian Symposium on Theoretical Chemistry, August 24 - 30, Banff, Alberta.
15. A. Rauk, R. Dutler, D. Yang (1988) IR and VCD Intensities of Model Systems CH3OH, CH3NH2, NH2NH2, NH2OH, and HOOH and the Deuterated Species, ND2ND2, DOOH, and DOOD: A Theoretical Study using the Vibronic Coupling Formalism, 10th Canadian Symposium on Theoretical Chemistry, August 24 - 30, Banff, Alberta.
14. R. Dutler and A. Rauk (1988) How to Pass Through a Looking Glass: On the Feasibility of Asymmetric Synthesis Using Circularly Polarized Light, SuperComputer Symposium '88, Edmonton, June 19-21, 1988.
13. R. A. Shaw, C. Castro, R. Dutler, A. Rauk, and H. Wieser (1987) The Vibrational Spectra and Ab Initio STO-3G and 3-21G Harmonic Force Fields of Norbornane, Norbornene, Norbornadiene, 7-Oxanorbornane, and 7-Thianorbornane, EUCMOS XVIII, XVIIIth European Conference on Molecular Spectroscopy, August 30 - September 4, Amsterdam.
12. R. Dutler and A. Rauk (1987) Ab Initio Computation of Infrared and Vibrational Circular Dichroism Absorption Intensities American Conference on Theoretical Chemistry, July 17-24, Gull Lake, Minnesota.
11. R. Dutler and A. Rauk (1987) Quantum Chemistry at the University of Calgary, Supercomputer Symposium '87, June 15-16, Calgary.
10. R. Dutler and A. Rauk (1987) A Theoretical Exploration into the Efficacy of Circularly Polarized IR Light in Inducing Conrotatory Electrocyclic Reactions of Some Asymmetrically Substituted Cyclobutenes 70'th Canadian Chemical Conference, June 6-11, Quebec City.
9. A. Rauk (1987) Optical Activity of N-Halooxaziridines:Vibronic Effects, 70'th Canadian Chemical Conference, June 6-11, Quebec City. Books A. Rauk (1994) Orbital Interaction Theory of Organic Chemistry: Wiley-Interscience, New York, NY, 1994.
137B. A. Rauk (1998) ECD (Electronic Circular Dichroism), entry in Encyclopedia of Computational Chemistry, Schleyer, P. v. R.; Allinger, N. L.; Clark, T.; Gasteiger, J.; Kollmann, P.; Schaefer III, H. F.; Schreiner, P. R., Eds. J. Wiley, New York, NY, 1998.
8. Electronic Conference Presentations
James M. Coxon*, Robert G.A.R. Maclagan, Arvi Rauk, Aaron J. Thorpe and Dale Whalen (1996), Molecular gymnastics of oxiranes in acid,Electronic Conference on Heterocyclic Chemistry, 24 June - 22 July 1996.(http://www.ch.ic.ac.uk/ectoc/echet96/papers/023/index.htm)
A. Rauk (2000) Orbital Interaction Theory of Organic Chemistry, 2nd Edition: Wiley-Interscience, New York, NY, 2000.
A. Rauk (1994) Orbital Interaction Theory of Organic Chemistry: Wiley-Interscience, New York, NY, 1994.
Associate Editor - Journal of Alzheimer's Disease 2002 - present
Editor (Theoretical) - Canadian Journal of Chemistry 1999-present
Advisory Board - Canadian Journal of Chemistry 1996-1999
Advisory Board -Estonian Academy of Sciences 1996-present
Conferences Organized
Scientific Program Chair - 66'th Canadian Chemical Conference, Calgary,
1983
Chairman (with B. Clark) - 10th Canadian Symposium on Theoretical Chemistry,
Banff, 1989.
Scientific Program Chair - 83'rd Canadian Chemical Conference, Calgary,
2000
Seminars
1988 -Seminar:
Seminar:
Modelling Oxidative Damage to Beta Sheet Structure - coauthors -
J. Berges and D. A. Armstrong - presented at:
Heart Research Institute, Sydney, Australia - February 26
3D Centre, Brisbane, Australia - April 22
Seminar:
Glutathione, 4-Hydroxynonenal, and the Beta Amyloid Peptide: A Progress
Report on the Theoretical Investigation of Their Interrelationship in Mediating
Cytotoxicity
coauthors - D. A. Armstrong and J. Berges - presented at:
Universite Pierre et Marie Curie Paris VI, Laboratoire de Chimie Theorique
- June 20