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    1. Rauk, A; Sorensen, TS; Schleyer, PV
      Tertiary cyclohexyl cations. Definitive evidence for the existence of isomeric structures (hyperconjomers)

      JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2
    2. Rauk, A; Armstrong, DA; Berges, J
      Glutathione radical: Intramolecular H abstraction by the thiyl radical

      CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE
    3. Shustov, GV; Rauk, A
      Cheletropic decomposition of cyclic nitrosoamines revisited: The nature ofthe transition states and a critical role of the ring strain

      JOURNAL OF ORGANIC CHEMISTRY
    4. Shustov, GV; Spinney, R; Rauk, A
      Mechanism of peroxynitrite oxidation of aliphatic CH bonds in saturated and unsaturated hydrocarbons. A theoretical model for the CH oxidation of lipids

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    5. Rauk, A; Armstrong, DA; Fairlie, DP
      Is oxidative damage by beta-amyloid and prion peptides mediated by hydrogen atom transfer from glycine alpha-carbon to methionine sulfur within beta-sheets?

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    6. Block, DA; Armstrong, DA; Rauk, A
      Gas phase free energies of formation and free energies of solution of C-alpha-centered free radicals from alcohols: A quantum mechanical - Monte Carlo study

      JOURNAL OF PHYSICAL CHEMISTRY A
    7. Shustov, GV; Sun, F; Sorensen, TS; Rauk, A
      Chiroptical properties of the ketene and diazo chromophores. Part 2. Dissymmetric perturbing influence of alpha-alkyl substituents on the n-pi* transitions in cyclic dialkylketenes and 2-diazoalkanes vs. cyclic ketones

      JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2
    8. Glover, SA; Mo, GN; Rauk, A; Tucker, DJ; Turner, P
      Structure, conformation, anomeric effects and rotational barriers in the HERON amides, N,N '-diacyl-N,N'-dialkoxyhydrazines

      JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2
    9. Glover, SA; Mo, GN; Rauk, A
      HERON rearrangement of N,N '-diacyl-N,N '-dialkoxyhydrazines - a theoretical and experimental study

      TETRAHEDRON
    10. Glover, SA; Rauk, A
      Conformational stereochemistry of the HERON amide, N-methoxy-N-dimethylaminoformamide: A theoretical study

      JOURNAL OF ORGANIC CHEMISTRY
    11. Shustov, GV; Rauk, A
      Dioxirane oxidation of nitrosoamines. An ab initio study

      CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE
    12. Rauk, A; Yu, D; Taylor, J; Shustov, GV; Block, DA; Armstrong, DA
      Effects of structure on C-alpha-H bond enthalpies of amino acid residues: Relevance to H transfers in enzyme mechanisms and in protein oxidation

      BIOCHEMISTRY
    13. JONSSON M; WAYNER DDM; ARMSTRONG DA; YU DK; RAUK A
      ON THE THERMODYNAMICS OF PEPTIDE OXIDATION - ANHYDRIDES OF GLYCINE AND ALANINE

      Journal of the Chemical Society. Perkin transactions. II (Print)
    14. SHUSTOV GV; SUN F; SORENSEN TS; RAUK A
      CHIROPTICAL PROPERTIES OF THE KETENE AND DIAZO CHROMOPHORES - 1 - CONFORMATION AND OPTICAL-ACTIVITY OF 1-ALKEN-1-ONES AND 1-DIAZOALKANES VSALDEHYDES

      Journal of organic chemistry
    15. SHUSTOV GV; RAUK A
      MECHANISM OF DIOXIRANE OXIDATION OF CH BONDS - APPLICATION TO HOMOSUBSTITUTED AND HETEROSUBSTITUTED ALKANES AS A MODEL OF THE OXIDATION OF PEPTIDES

      Journal of organic chemistry
    16. BLOCK DA; YU D; ARMSTRONG DA; RAUK A
      ON THE INFLUENCE OF SECONDARY STRUCTURE ON THE ALPHA-C-H BOND-DISSOCIATION ENERGY OF PROLINE RESIDUES IN PROTEINS - A THEORETICAL-STUDY

      Canadian journal of chemistry
    17. RAUK A; MCCANN JL; WIESER H; BOUR P; ELNATANOV YO; KOSTYANOVSKY RG
      SKELETAL VIBRATIONAL CIRCULAR-DICHROISM OF A SERIES OF BICYCLIC DILACTONES - THE FINGERPRINT REGION

      Canadian journal of chemistry
    18. MCCANN JL; RAUK A; WIESER H
      A CONFORMATIONAL STUDY OF (1S, 2R, 5S)-(-MENTHOL USING VIBRATIONAL CIRCULAR-DICHROISM SPECTROSCOPY())

      Canadian journal of chemistry
    19. Parvez, M; Rauk, A; Sorensen, TS; Sun, F
      Structure reassignment of the major isomer from the Diels-Alder reaction of acryloyl chloride and 4,5,6,6a-tetrahydropentalene

      CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE
    20. Rauk, A; McCann, JL; Wieser, H; Bour, P; Vystorop, IV; El'natanov, YI; Kostyanovsky, RG
      Skeletal vibrational circular dichroism of a series of bicyclic dilactones: the fingerprint region? (vol 76, pg 717, 1998)

      CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE
    21. RAUK A; YU D; ARMSTRONG DA
      OXIDATIVE DAMAGE TO AND BY 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

      Journal of the American Chemical Society
    22. ARMSTRONG DA; YU D; RAUK A
      GAS-PHASE AND AQUEOUS THERMOCHEMISTRY OF HYDRAZINE AND RELATED RADICALS AND THE ENERGY PROFILES OF REACTIONS WITH H-. AND OH - AN AB-INITIOSTUDY

      The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory
    23. SHUSTOV GV; LIU MTH; RAUK A
      ORIGIN OF THE STEREOSELECTIVITY OF THE INTRAMOLECULAR 1,2-HYDROGEN SHIFT IN SINGLET CHLOROCARBENES - A THEORETICAL-STUDY

      The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory
    24. MAHARAJ V; VANDESANDE H; TSANKOV D; RAUK A; WIESER H
      TOWARDS INTERPRETING THE FT-IR AND VCD SPECTRA OF SELECTED OCTADEOXYNUCLEOTIDES

      Mikrochimica acta
    25. BURES E; NIEMAN JA; YU SY; SPINAZZE PG; BONTRONT JLJ; HUNT IR; RAUK A; KEAY BA
      REGIOSELECTIVE PREPARATION OF 2,4-SUBSTITUTED, 3,4-SUBSTITUTED, AND 2,3,4-SUBSTITUTED FURAN RINGS .2. REGIOSELECTIVE LITHIATION OF 2-SILYLATED-3-SUBSTITUTED FURAN RINGS

      Journal of organic chemistry
    26. MAHARAJ V; RAUK A; VANDESANDE JH; WIESER H
      INFRARED-ABSORPTION AND VIBRATIONAL CIRCULAR-DICHROISM SPECTRA OF SELECTED DEOXYOCTANUCLEOTIDES COMPLEXED WITH DAUNORUBICIN

      Journal of molecular structure
    27. MCCANN JL; RAUK A; WIESER H
      INFRARED-ABSORPTION AND VIBRATIONAL CIRCULAR-DICHROISM SPECTRA OF POLY(VINYL ETHER) CONTAINING DIASTEREOMERIC MENTHOLS AS PENDANTS

      Journal of molecular structure
    28. WAYNER DDM; CLARK KB; RAUK A; YU D; ARMSTRONG DA
      C-H BOND-DISSOCIATION ENERGIES OF ALKYL AMINES - RADICAL STRUCTURES AND STABILIZATION ENERGIES

      Journal of the American Chemical Society
    29. COXON JM; MACLAGAN RGAR; RAUK A; THORPE AJ; WHALEN D
      REARRANGEMENT OF PROTONATED PROPENE OXIDE TO PROTONATED PROPANAL

      Journal of the American Chemical Society
    30. RAUK A; YU D; ARMSTRONG DA
      TOWARD SITE-SPECIFICITY OF OXIDATIVE DAMAGE IN PROTEINS - C-H AND C-CBOND-DISSOCIATION ENERGIES AND REDUCTION POTENTIALS OF THE RADICALS OF ALANINE, SERINE, AND THREONINE RESIDUES - AN AB-INITIO STUDY

      Journal of the American Chemical Society
    31. KOSTYANOVSKY RG; ELNATANOV YI; CHERVIN II; KONOVALIKHIN SV; ATOVMYAN LO; RAUK A
      HETEROLYTIC FRAGMENTATION OF YL-DELTA(2)-DEHYDRO-QUINIUCLIDINE-2,3-DICARBOXYLIC ACID-ESTERS

      Mendeleev communications
    32. SHUSTOV GV; RAUK A
      3-METHYLAZETIDIN-2-ONE AND ITS PRECURSORS - OPTICAL RESOLUTION AND ABSOLUTE-CONFIGURATIONS

      Tetrahedron : asymmetry
    33. YU D; ARMSTRONG DA; RAUK A
      THE STRUCTURES AND RELATIVE ENERGIES OF FORMAMIDE (H2NCHO) AND RADICAL IONS H2NCHO-CENTER-DOT-CENTER-DOT+ AND H3NCO-CENTER-DOT+(, H2NCOH)

      Chemical physics
    34. SHUSTOV GV; PARVEZ M; RAUK A
      CONFORMATION AND CIRCULAR-DICHROISM OF SOME N-NITROPYRROLIDINES

      Perkin transactions. 2
    35. NICOLAIDES A; RAUK A; GLUKHOVTSEV MN; RADOM L
      HEATS OF FORMATION FROM G2, G2(MP2), AND G2(MP2,SVP) TOTAL ENERGIES

      Journal of physical chemistry
    36. RAUK A; GLOVER SA
      A COMPUTATIONAL INVESTIGATION OF THE STEREOISOMERISM IN HETEROATOM-SUBSTITUTED AMIDES

      Journal of organic chemistry
    37. HUNT IR; RAUK A; KEAY BA
      WHY DO CATALYTIC QUANTITIES OF LEWIS-ACID GENERALLY YIELD MORE PRODUCT THAN 1.1 EQUIV IN THE INTRAMOLECULAR DIELS-ALDER REACTION WITH A FURAN DIENE .2. AM1 CALCULATIONS AND MATHEMATICAL SIMULATION OF THE EQUILIBRIA

      Journal of organic chemistry
    38. ARMSTRONG DA; YU D; RAUK A
      OXIDATIVE DAMAGE TO THE GLYCYL ALPHA-CARBON SITE IN PROTEINS - AN AB-INITIO STUDY OF THE C-H BOND-DISSOCIATION ENERGY AND THE REDUCTION POTENTIAL OF THE C-CENTERED RADICAL

      Canadian journal of chemistry
    39. MCCANN J; RAUK A; SHUSTOV GV; WIESER H; YANG DY
      ELECTRONIC AND VIBRATIONAL CIRCULAR-DICHROISM OF MODEL BETA-LACTAMS -3-METHYLAZETIDIN-2-ONE AND 4-METHYLAZETIDIN-2-ONE

      Applied spectroscopy
    40. HROVAT DA; RAUK A; SORENSEN TS; POWELL HK; BORDEN WT
      RING-OPENING OF BICYCLO[N.1.0]ALKANONES TO 2-CYCLOALKANONE-1,3-DIYLS - 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

      Journal of the American Chemical Society
    41. RAUK A; SORENSEN TS; MAERKER C; CARNEIRO JWDM; SIEBER S; SCHLEYER PV
      AXIAL AND EQUATORIAL 1-METHYL-1-CYCLOHEXYL CATION ISOMERS BOTH HAVE CHAIR CONFORMATIONS BUT DIFFER IN C-C AND C-H HYPERCONJUGATION MODES

      Journal of the American Chemical Society
    42. RAUK A; YU D; BOROWSKI P; ROOS B
      CASSCF, CASPT2, AND MRCI INVESTIGATIONS OF FORMYLOXYL RADICAL (HCOO.)

      Chemical physics
    43. RAUK A; JAIME C; VYSTOROP IV; ANISIMOV VM; KOSTYANOVSKY RG
      2,5-DIOXYBICYCLO[2.2.2]OCTANE-3,6-DIONES - A CONFORMATIONAL STUDY BY AB-INITIO MOLECULAR-ORBITAL METHODS AND MOLECULAR MECHANICS CALCULATIONS

      Journal of molecular structure. Theochem
    44. VYSTOROP IV; RAUK A; KHEIM K; DINARES I; KOSTYANOVSKY RG
      AUTOASSEMBLING OF FRAMEWORK STRUCTURES .1 0. STEREOCHEMISTRY OF 2,5-DIOXABICYCLO[2.2.1]HEPTANE-3,5-DIONE

      Himia geterocikliceskih soedinenij
    45. SHUSTOV GV; RAUK A
      2,5-DIMETHYL-DELTA(3)-PYRROLINE - A NOVEL OPTICALLY-ACTIVE C-2-SYMMETRICAL SECONDARY AMINE

      Tetrahedron letters
    46. NIEMAN JA; KEAY BA; KUBICKI M; YANG D; RAUK A; TSANKOV D; WIESER H
      DETERMINING ABSOLUTE-CONFIGURATION BY VIBRATIONAL CIRCULAR-DICHROISM - (-(1S,5S,6S)-SPIRO[4.4]NONANE-1,6-DIOL AND (-)-(1R,5R,6R)-SPIRO[4.4]NONANE-1,6-DIOL())

      Journal of organic chemistry
    47. SHUSTOV GV; RAUK A
      N-NITRO-SUBSTITUTED AZETIDINES AND AZIRIDINES - THE INHERENTLY NONPLANAR NITROAMIMES - CONFORMATIONAL AND CHIROPTICAL PROPERTIES

      Journal of organic chemistry
    48. YU D; RAUK A; ARMSTRONG DA
      RADICALS AND IONS OF GLYCINE - AN AB-INITIO STUDY OF THE STRUCTURES AND GAS-PHASE THERMOCHEMISTRY

      Journal of the American Chemical Society
    49. SHUSTOV GV; RAUK A
      CONFORMATIONAL AND CHIROPTICAL PROPERTIES OF N-NITROSOAZETIDINES

      Journal of the American Chemical Society
    50. HUNT IR; ROGERS C; WOO S; RAUK A; KEAY BA
      WHY DO CATALYTIC QUANTITIES OF LEWIS-ACID GENERALLY YIELD MORE PRODUCT THAN 1.1-EQUIV IN THE INTRAMOLECULAR DIELS-ALDER REACTION WITH A FURAN DIENE - COMPETITIVE COMPLEXATION NMR-STUDIES PROVIDE AN ANSWER

      Journal of the American Chemical Society
    51. RAUK A; SHISHKOV IF; VILKOV LV; KOEHLER KF; KOSTYANOVSKY RG
      DETERMINATION OF THE STRUCTURE AND CHIROPTICAL PROPERTIES OF THE PARENT NERVE-GAS O-METHYL METHYLPHOSPHONOFLUORIDATE BY AB-INITIO CALCULATIONS, ELECTRON-DIFFRACTION ANALYSIS, AND NMR-SPECTROSCOPY

      Journal of the American Chemical Society
    52. RAUK A; SORENSEN TS; SUN F
      PREPARATION AND STRUCTURE INVESTIGATIONS OF SIMPLE BICYCLE[1.1.0]BUTANONES

      Journal of the American Chemical Society
    53. RAUK A; YANG D; TSANKOV D; WIESER H; KOLTYPIN Y; GEDANKEN A; SHUSTOV GV
      CHIROPTICAL PROPERTIES OF 1-AZABICYCLO[3.1.0]HEXANE IN THE VACUUM-UV AND IR REGIONS

      Journal of the American Chemical Society
    54. VYSTOROP IV; SHUSTOV GV; RAUK A; KOSTYANOVSKY RG
      ABSOLUTE-CONFIGURATION OF 4-DIALKYL-2,5-DIOXABICYCLO[2.2.1]HEPTANE-3,6-DIONE ENANTIOMERS

      Mendeleev communications
    55. RAUK A; ARMSTRONG DA; YU D
      THE LIFETIMES OF GAS-PHASE CO2(CENTER-DOT-) AND N2O(CENTER-DOT-) CALCULATED FROM THE TRANSITION-PROBABILITY OF THE AUTODETACHMENT PROCESS A(-)-]A-)(E()

      International journal of chemical kinetics
    56. YU D; RAUK A; ARMSTRONG DA
      RADICALS AND IONS OF FORMIC AND ACETIC-ACIDS - AN AB-INITIO STUDY OF THE STRUCTURES AND GAS AND SOLUTION-PHASE THERMOCHEMISTRY

      Perkin transactions. 2
    57. RAUK A; HUNT IR; KEAY BA
      LEWIS ACIDITY AND BASICITY - AN AB-INITIO STUDY OF PROTON AND BF3 AFFINITIES OF OXYGEN-CONTAINING ORGANIC-COMPOUNDS

      Journal of organic chemistry
    58. YANG DY; RAUK A
      VIBRATIONAL CIRCULAR-DICHROISM INTENSITIES BY AB-INITIO 2ND-ORDER MOLLER-PLESSET VIBRONIC COUPLING THEORY

      The Journal of chemical physics
    59. RAUK A; FREEDMAN TB
      CHIROPTICAL TECHNIQUES AND THEIR RELATIONSHIP TO BIOLOGICAL MOLECULES, BIG OR SMALL

      International journal of quantum chemistry
    60. YU D; RAUK A; ARMSTRONG DA
      GAS AND SOLUTION-PHASE THERMOCHEMISTRY AND TRANSITION ENERGIES OF NH2-CENTER-DOT AND NH3-CENTER-DOT- AN AB-INITIO STUDY(, AND THEIR AQUO COMPLEXES )

      Canadian journal of chemistry
    61. RAUK A; EGGIMANN T; WIESER H; SHUSTOV GV; YANG DY
      THE VIBRATIONAL CIRCULAR-DICHROISM SPECTRA OF 2-METHYLAZIRIDINE - DOMINANCE OF THE ASYMMETRIC CENTER AT NITROGEN

      Canadian journal of chemistry
    62. SHUSTOV GV; KACHANOV AV; CHERVIN II; KOSTYANOVSKY RG; RAUK A
      STEREOCHEMISTRY AND CHIROPTICAL PROPERTIES OF 1,3-DIALKYLAZIRIDINONES(A-LACTAMS) - CHIRAL RULES FOR THE NONPLANAR AMIDE CHROMOPHORE

      Canadian journal of chemistry
    63. CARNEIRO JWD; SCHLEYER PV; SAUNDERS M; REMINGTON R; SCHAEFER HF; RAUK A; SORENSEN TS
      PROTONATED ETHANE - A THEORETICAL INVESTIGATION OF C2H7+ STRUCTURES AND ENERGIES

      Journal of the American Chemical Society
    64. RAUK A; YU D; ARMSTRONG DA
      CARBOXYL FREE-RADICALS - FORMYLOXYL(HCOO-CENTER-DOT) AND ACETYLOXYL (CH3COO-CENTER-DOT) REVISITED

      Journal of the American Chemical Society
    65. ARMSTRONG DA; RAUK A; YU D
      AMINOALKYL AND ALKYLAMINIUM FREE-RADICALS AND RELATED SPECIES - STRUCTURES, THERMODYNAMIC PROPERTIES, REDUCTION POTENTIALS, AND AQUEOUS FREE-ENERGIES (VOL 115, PG 666, 1993)

      Journal of the American Chemical Society
    66. PICKARD ST; SMITH HE; POLAVARAPU PL; BLACK TM; RAUK A; YANG D
      SYNTHESIS, EXPERIMENTAL AND AB-INITIO THEORETICAL VIBRATIONAL CIRCULAR-DICHROISM, AND ABSOLUTE-CONFIGURATIONS OF SUBSTITUTED OXIRANES (VOL 114, PG 6850, 1992)

      Journal of the American Chemical Society
    67. YANG DY; RAUK A
      SUM-RULES FOR ATOMIC POLAR AND AXIAL TENSORS FROM VIBRONIC COUPLING THEORY

      Chemical physics
    68. SHUSTOV GV; RAUK A
      CHIROPTICAL PROPERTIES OF THE INHERENTLY NONPLANAR NITROAMINE CHROMOPHORE IN N-NITROAZIRIDINES

      Journal of the Chemical Society, Chemical Communications
    69. RAUK A; TSCHUIKOWROUX E; CHEN YH; MCGRATH MP; RADOM L
      THE POSSIBLE ROLE OF CLO3 ISOMERS IN RELATION TO STRATOSPHERIC OZONE

      Journal of physical chemistry
    70. ARMSTRONG DA; RAUK A; YU D
      STRUCTURES, BINDING-ENERGIES, AND THERMODYNAMIC FUNCTIONS OF NH4-DOT+), AND THEIR H2O COMPLEXES(, NH3(CENTER)

      Canadian journal of chemistry
    71. YANG DY; EGGIMANN T; WIESER H; RAUK A; SHUSTOV G
      LOCAL AND FRAMEWORK STEREOCHEMICAL MARKERS IN VIBRATIONAL CIRCULAR-DICHROISM - 1,2-DIMETHYLAZIRIDINE AND 2,3-DIMETHYLAZIRIDINE

      Canadian journal of chemistry
    72. SHUSTOV GV; KACHANOV AV; KORNEEV VA; KOSTYANOVSKY RG; RAUK A
      CHIROPTICAL PROPERTIES OF C2-SYMMETRICAL N-HALOAZIRIDINES - CHIRAL RULES FOR THE N-HALOAZIRIDINE CHROMOPHORE

      Journal of the American Chemical Society


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Documento generato il 11/08/20 alle ore 14:31:23