| Year |
Citation |
Score |
| 2019 |
Badran I, Rauk A, Shi Y. New Orbital Symmetry Allowed Route for Cycloreversion of Silacyclobutane and Its Methyl Derivatives. The Journal of Physical Chemistry. A. PMID 30735382 DOI: 10.1021/Acs.Jpca.8B08071 |
0.314 |
|
| 2015 |
Opare SKA, Petoyan A, Mehrazma B, Rauk A. Molecular dynamics study of the monomers and dimers of N -AcAβ(13-23)NH2: On the effect of pH on the aggregation of the amyloid beta peptide of Alzheimers disease Canadian Journal of Chemistry. 94: 273-281. DOI: 10.1139/Cjc-2015-0036 |
0.305 |
|
| 2013 |
Azimi S, Rauk A. Fe(III)-Heme Complexes with the Amyloid Beta Peptide of Alzheimer's Disease: QM/MM Investigations of Binding and Redox Properties of Heme Bound to the His Residues of Aβ(1-42). Journal of Chemical Theory and Computation. 9: 4233-42. PMID 26592412 DOI: 10.1021/Ct400364B |
0.326 |
|
| 2012 |
Azimi S, Rauk A. The Binding of Fe(II)-Heme to the Amyloid Beta Peptide of Alzheimer's Disease: QM/MM Investigations. Journal of Chemical Theory and Computation. 8: 5150-8. PMID 26593204 DOI: 10.1021/Ct300716P |
0.316 |
|
| 2012 |
Badran I, Rauk A, Shi YJ. Theoretical study on the ring-opening of 1,3-disilacyclobutane and H 2 elimination Journal of Physical Chemistry A. 116: 11806-11816. PMID 23145867 DOI: 10.1021/Jp3087122 |
0.324 |
|
| 2011 |
Alí-Torres J, Rodríguez-Santiago L, Sodupe M, Rauk A. Structures and stabilities of Fe2+/3+ complexes relevant to Alzheimer's disease: an ab initio study. The Journal of Physical Chemistry. A. 115: 12523-30. PMID 21678945 DOI: 10.1021/Jp2026626 |
0.323 |
|
| 2009 |
Mothana B, Roy S, Rauk A. Molecular dynamics study of the interaction of Aβ(13-23) with β-sheet inhibitors Arkivoc. 2009: 116-134. DOI: 10.3998/Ark.5550190.0010.511 |
0.303 |
|
| 2008 |
Rickard GA, Bergès J, Houèe-Levin C, Rauk A. Ab initio and QM/MM study of electron addition on the disulfide bond in thioredoxin. The Journal of Physical Chemistry. B. 112: 5774-87. PMID 18447348 DOI: 10.1021/Jp710917T |
0.386 |
|
| 2008 |
Bergès J, Rickard GA, Rauk A, Houée-Levin C. Proton distribution in one-electron reduced thioredoxin modulated by aspartate 30: A QM/MM study Chemical Physics Letters. 454: 118-123. DOI: 10.1016/J.Cplett.2008.01.076 |
0.325 |
|
| 2006 |
Armstrong DA, Waltz WL, Rauk A. Carbonate radical anion - Thermochemistry Canadian Journal of Chemistry. 84: 1614-1619. DOI: 10.1139/V06-168 |
0.309 |
|
| 2006 |
Brunelle P, Schöneich C, Rauk A. One-electron oxidation of methionine peptides - Stability of the three-electron S-N(amide) bond Canadian Journal of Chemistry. 84: 893-904. DOI: 10.1139/V06-079 |
0.403 |
|
| 2006 |
Bergès J, Rickards G, Rauk A, Houée-Levin C. QM/MM study of electron addition on protein disulfide bonds Chemical Physics Letters. 421: 63-67. DOI: 10.1016/J.Cplett.2006.01.052 |
0.303 |
|
| 2005 |
Gómez-Balderas R, Raffa DF, Rickard GA, Brunelle P, Rauk A. Computational studies of Cu(II)/Met and Cu(I)/Met binding motifs relevant for the chemistry of Alzheimer's disease. The Journal of Physical Chemistry. A. 109: 5498-508. PMID 16839078 DOI: 10.1021/Jp050843I |
0.313 |
|
| 2005 |
Rickard GA, Gomez-Balderas R, Brunelle P, Raffa DF, Rauk A. Binding affinities for models of biologically available potential Cu(II) ligands relevant to Alzheimer's disease: an ab initio study. The Journal of Physical Chemistry. A. 109: 8361-70. PMID 16834228 DOI: 10.1021/Jp052303R |
0.315 |
|
| 2005 |
Li X, Sanche L, Rauk A, Armstrong D. Electron attachment in ice-HCl clusters: an ab initio study. The Journal of Physical Chemistry. A. 109: 4591-600. PMID 16833796 DOI: 10.1021/Jp044459H |
0.323 |
|
| 2005 |
Raffa DF, Gómez-Balderas R, Brunelle P, Rickard GA, Rauk A. Ab initio model studies of copper binding to peptides containing a His-His sequence: relevance to the beta-amyloid peptide of Alzheimer's disease. Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. 10: 887-902. PMID 16267663 DOI: 10.1007/S00775-005-0038-9 |
0.329 |
|
| 2005 |
Rauk A, Armstrong DA. Electron capture by HCl trimers: An ab initio study European Physical Journal D. 35: 217-224. DOI: 10.1140/Epjd/E2005-00189-2 |
0.372 |
|
| 2005 |
Leung BO, Rauk A. Dialkyl sulphur radical cations: Competition between proton and methyl cation transfers to sulphur nucleophiles: An ab initio study Molecular Physics. 103: 1201-1209. DOI: 10.1080/00268970512331338144 |
0.391 |
|
| 2005 |
Rauk A, Armstrong DA. Threshold energies for dissociative electron attachment to HBr.HX clusters with different HX partners: An ab initio study Radiation Physics and Chemistry. 72: 93-98. DOI: 10.1016/J.Radphyschem.2004.09.004 |
0.327 |
|
| 2004 |
Huang ML, Rauk A. Reactions of one-electron-oxidized methionine with oxygen: An ab initio study Journal of Physical Chemistry A. 108: 6222-6230. DOI: 10.1021/Jp049406E |
0.375 |
|
| 2004 |
Brunelle P, Rauk A. One-electron oxidation of methionine in peptide environments: The effect of three-electron bonding on the reduction potential of the radical cation Journal of Physical Chemistry A. 108: 11032-11041. DOI: 10.1021/Jp046626J |
0.384 |
|
| 2004 |
Leung BO, Reid DL, Armstrong DA, Rauk A. Entropies in Solution from Entropies in the Gas Phase Journal of Physical Chemistry A. 108: 2720-2725. DOI: 10.1021/Jp030265A |
0.331 |
|
| 2004 |
Huang ML, Rauk A. Structure and reactions of the peroxy radicals of glycine and alanine in peptides: An ab initio study Journal of Physical Organic Chemistry. 17: 777-786. DOI: 10.1002/Poc.794 |
0.359 |
|
| 2003 |
Rauk A, Boyd RJ, Boyd SL, Henry DJ, Radom L. Alkoxy radicals in the gaseous phase: β-scission reactions and formation by radical addition to carbonyl compounds Canadian Journal of Chemistry. 81: 431-442. DOI: 10.1139/V02-206 |
0.331 |
|
| 2003 |
Reid DL, Armstrong DA, Rauk A, Von Sonntag C. H-atom abstraction by thiyl radicals from peptides and cyclic dipeptides. A theoretical study of reaction rates Physical Chemistry Chemical Physics. 5: 3994-3999. DOI: 10.1039/B307031J |
0.332 |
|
| 2003 |
Reid DL, Armstrong DA, Rauk A, Nese C, Schuchmann MN, Westhoff U, Von Sonntag C. H-Atom abstraction by C-centered radicals from cyclic and acyclic dipeptides. A theoretical and experimental study of reaction rates Physical Chemistry Chemical Physics. 5: 3278-3288. DOI: 10.1039/B303223J |
0.354 |
|
| 2003 |
Lampela O, Juffer AH, Rauk A. Conformational Analysis of Glutathione in Aqueous Solution with Molecular Dynamics Journal of Physical Chemistry A. 107: 9208-9220. DOI: 10.1021/Jp030556J |
0.344 |
|
| 2003 |
Rauk A, Armstrong DA. Erratum: potential energy barriers for dissociative attachment to HF.HF and HCl.HCl: An ab initio study International Journal of Quantum Chemistry. 96: 69-69. DOI: 10.1002/Qua.10810 |
0.323 |
|
| 2003 |
Rauk A, Armstrong DA. Potential Energy Barriers for Dissociative Attachment to HF.HF and HCl.HCl: Ab Initio Study International Journal of Quantum Chemistry. 95: 683-696. DOI: 10.1002/Qua.10607 |
0.394 |
|
| 2002 |
Glover SA, Rauk A. A computational investigation of the structure of the novel anomeric amide N-azido-N-methoxyformamide and its concerted decomposition to methyl formate and nitrogen Journal of the Chemical Society, Perkin Transactions 2. 1740-1746. DOI: 10.1039/B204232K |
0.309 |
|
| 2002 |
Reid DL, Shustov GV, Armstrong DA, Rauk A, Schuchmann MN, Akhlaq MS, Von Sonntag C. H-atom abstraction from thiols by C-centered radicals. A theoretical and experimental study of reaction rates Physical Chemistry Chemical Physics. 4: 2965-2974. DOI: 10.1039/B110399G |
0.354 |
|
| 2002 |
Rauk A, Armstrong DA. An ab initio study of linear XH-HX hydrogen halide anions Journal of Physical Chemistry A. 106: 400-403. DOI: 10.1021/Jp012896F |
0.361 |
|
| 2001 |
Rauk A, Armstrong DA, Berges J. Glutathione radical: Intramolecular H abstraction by the thiyl radical Canadian Journal of Chemistry. 79: 405-417. DOI: 10.1139/V01-063 |
0.412 |
|
| 2001 |
Rauk A, Sorensen TS, Schleyer PVR. Tertiary cyclohexyl cations. Definitive evidence for the existence of isomeric structures (hyperconjomers) Journal of the Chemical Society, Perkin Transactions 2. 869-874. DOI: 10.1039/B102019F |
0.305 |
|
| 2000 |
Shustov GV, Rauk A. Cheletropic decomposition of cyclic nitrosoamines revisited: The nature of the transition states and a critical role of the ring strain Journal of Organic Chemistry. 65: 3612-3619. PMID 10864743 DOI: 10.1021/Jo9917341 |
0.379 |
|
| 2000 |
Rauk A, Armstrong DA. Energetics of Br-H-Br- formation from HBr dimer anion: An ab initio study Journal of Physical Chemistry A. 104: 7651-7658. DOI: 10.1021/Jp001151R |
0.378 |
|
| 2000 |
Rauk A, Armstrong DA, Fairlie DP. Is oxidative damage by β-amyloid and prion peptides mediated by hydrogen atom transfer from glycine α-carbon to methionine sulfur within β-sheets? Journal of the American Chemical Society. 122: 9761-9767. DOI: 10.1021/Ja994436U |
0.359 |
|
| 2000 |
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. 122: 1191-1199. DOI: 10.1021/Ja993533K |
0.354 |
|
| 1999 |
Rauk A, Yu D, Taylor J, Shustov GV, Block DA, Armstrong DA. Effects of structure on alpha C-H bond enthalpies of amino acid residues: relevance to H transfers in enzyme mechanisms and in protein oxidation. Biochemistry. 38: 9089-96. PMID 10413483 DOI: 10.1021/Bi990249X |
0.347 |
|
| 1999 |
Shustov GV, Rauk A. Dioxirane oxidation of nitrosoamines. An ab initio study Canadian Journal of Chemistry. 77: 74-85. DOI: 10.1139/V98-217 |
0.313 |
|
| 1999 |
Glover SA, Mo G, 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. 2053-2058. DOI: 10.1039/A904575I |
0.324 |
|
| 1999 |
Shustov GV, Sun F, Sorensen TS, Rauk A. Chiroptical properties of the ketene and diazo chromophores. Part 2.1 Dissymmetric perturbing influence of α-alkyl substituents on the n-π* transitions in cyclic dialkylketenes and 2-diazoalkanes vs. cyclic ketones Journal of the Chemical Society. Perkin Transactions 2. 1035-1041. DOI: 10.1039/A807591C |
0.355 |
|
| 1999 |
Glover SA, Rauk A. Conformational stereochemistry of the HERON amide, N-methoxy-N- dimethylaminoformamide: A theoretical study Journal of Organic Chemistry. 64: 2340-2345. DOI: 10.1021/Jo982048P |
0.324 |
|
| 1998 |
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 vs Aldehydes. The Journal of Organic Chemistry. 63: 661-669. PMID 11672058 DOI: 10.1021/Jo971612D |
0.402 |
|
| 1998 |
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. 76: 1289-1293. DOI: 10.1139/V98-168 |
0.304 |
|
| 1998 |
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? Canadian Journal of Chemistry. 76: 717-725. DOI: 10.1139/V98-015 |
0.336 |
|
| 1998 |
McCann JL, Rauk A, Wieser H. A conformational study of (1S, 2R, 5S)-(+)-menthol using vibrational circular dichroism spectroscopy Canadian Journal of Chemistry. 76: 274-283. DOI: 10.1139/V98-014 |
0.359 |
|
| 1998 |
Jonsson M, Wayner DDM, Armstrong DA, Yu D, Rauk A. On the thermodynamics of peptide oxidation: Anhydrides of glycine and alanine Journal of the Chemical Society. Perkin Transactions 2. 1967-1972. DOI: 10.1039/A802624F |
0.378 |
|
| 1998 |
Shustov GV, Rauk A. Mechanism of Dioxirane Oxidation of CH Bonds: Application to Homo- and Heterosubstituted Alkanes as a Model of the Oxidation of Peptides Journal of Organic Chemistry. 63: 5413-5422. DOI: 10.1021/Jo9802877 |
0.372 |
|
| 1998 |
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. 120: 8848-8855. DOI: 10.1021/Ja9807789 |
0.379 |
|
| 1997 |
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 initio study Journal of Physical Chemistry A. 101: 4761-4769. DOI: 10.1021/Jp964057C |
0.374 |
|
| 1997 |
Shustov GV, Liu MTH, Rauk A. Origin of the stereoselectivity of the intramolecular 1,2-hydrogen shift in singlet chlorocarbenes. A theoretical study Journal of Physical Chemistry A. 101: 2509-2513. DOI: 10.1021/Jp963730V |
0.397 |
|
| 1997 |
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. 119: 8925-8932. DOI: 10.1021/Ja971365V |
0.35 |
|
| 1997 |
Coxon JM, Maclagan RGAR, Rauk A, Thorpe AJ, Whalen D. Rearrangement of protonated propene oxide to protonated propanal Journal of the American Chemical Society. 119: 4712-4718. DOI: 10.1021/Ja963057N |
0.342 |
|
| 1997 |
Rauk A, Yu D, Armstrong DA. Toward site specificity of oxidative damage in proteins: C-H and C-C bond dissociation energies and reduction potentials of the radicals of alanine, serine, and threonine residues - An ab initio study Journal of the American Chemical Society. 119: 208-217. DOI: 10.1021/Ja9618210 |
0.346 |
|
| 1997 |
Maharaj V, Rauk A, Van De Sande JH, Wieser H. Infrared absorption and vibrational circular dichroism spectra of selected deoxyoctanucleotides complexed with daunorubicin Journal of Molecular Structure. 408: 315-318. DOI: 10.1016/S0022-2860(96)09668-8 |
0.32 |
|
| 1996 |
McCann J, Rauk A, Shustov GV, Wieser H, Yang D. Electronic and vibrational circular dichroism of model β-lactams: 3-methyl- and 4-methylazetidin-2-one Applied Spectroscopy. 50: 630-641. DOI: 10.1366/0003702963905899 |
0.393 |
|
| 1996 |
Kostyanovsky RG, El’natanov YI, Chervin II, Konovalikhin SV, Atovmyan LO, Rauk A. Heterolytic fragmentation of 4-hydroxy-6,6,7,7-tetramethyl-Δ2-dehydro-quinuclidine-2,3-dicarboxylic acid esters Mendeleev Communications. 6: 108-110. DOI: 10.1070/Mc1996V006N03Abeh000602 |
0.332 |
|
| 1996 |
Shustov GV, Parvez M, Rauk A. Conformation and circular dichroism of some N-nitropyrrolidines Journal of the Chemical Society. Perkin Transactions 2. 9: 1907-1914. DOI: 10.1039/P29960001907 |
0.365 |
|
| 1996 |
Rauk A, Glover SA. A computational investigation of the stereoisomerism in heteroatom-substituted amides Journal of Organic Chemistry. 61: 2337-2345. DOI: 10.1021/Jo9521817 |
0.33 |
|
| 1996 |
Yu D, Armstrong DA, Rauk A. The structures and relative energies of formamide (H2NCHO) and radical ions H2NCHO·+, H2NCOH·+ and H3NCO·+ Chemical Physics. 202: 243-252. DOI: 10.1016/0301-0104(95)00327-4 |
0.397 |
|
| 1995 |
Armstrong DA, Rauk A, Yu D. Solution thermochemistry of the radicals of glycine Journal of the Chemical Society, Perkin Transactions 2. 553-560. DOI: 10.1039/P29950000553 |
0.315 |
|
| 1995 |
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. 117: 4160-4166. DOI: 10.1021/Ja00119A033 |
0.352 |
|
| 1995 |
Rauk A, Yu D, Borowski P, Roos B. CASSCF, CASPT2, and MRCI investigations of formyloxyl radical (HCOO.) Chemical Physics. 197: 73-80. DOI: 10.1016/0301-0104(95)00146-F |
0.352 |
|
| 1995 |
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. 342: 93-101. DOI: 10.1016/0166-1280(95)90091-8 |
0.38 |
|
| 1994 |
Rauk A, Eggimann T, Wieser H, Shustov GV, Yang D. The vibrational circular dichroism spectra of 2-methylaziridine: dominance of the asymmetric centre at nitrogen Canadian Journal of Chemistry. 72: 506-513. DOI: 10.1139/V94-073 |
0.325 |
|
| 1994 |
Yu D, Rauk A, Armstrong DA. Gas and solution phase thermochemistry and transition energies of NH2• and NH3•+, and their aquo complexes: an ab initio study Canadian Journal of Chemistry. 72: 471-483. DOI: 10.1139/V94-069 |
0.392 |
|
| 1994 |
Shustov GV, Kachanov AV, Chervin II, Kostyanovsky RG, Rauk A. Stereochemistry and chiroptical properties of 1,3-dialkylaziridinones (α-lactams). Chiral rules for the nonplanar amide chromophore Canadian Journal of Chemistry. 72: 279-286. DOI: 10.1139/V94-043 |
0.329 |
|
| 1994 |
Vystorop IV, Shustov GV, Rauk A, Kostyanovsky RG. Absolute Configuration of 1,4-Dialkyl-2,5-dioxabicyclo[2.2.1]heptane-3,6-dione Enantiomers Mendeleev Communications. 4: 97-99. DOI: 10.1070/Mc1994V004N03Abeh000366 |
0.318 |
|
| 1994 |
Yang D, Rauk A. Vibrational circular dichroism intensities by ab initio second‐order Mo/ller–Plesset vibronic coupling theory Journal of Chemical Physics. 100: 7995-8002. DOI: 10.1063/1.466792 |
0.357 |
|
| 1994 |
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 Journal of the Chemical Society, Perkin Transactions 2. 2207-2215. DOI: 10.1039/P29940002207 |
0.388 |
|
| 1994 |
Rauk A, Freedman TB. Chiroptical techniques and their relationship to biological molecules, big or small International Journal of Quantum Chemistry. 52: 315-338. DOI: 10.1002/Qua.560520833 |
0.342 |
|
| 1994 |
Rauk A, Armstrong DA, Yu D. The lifetimes of gas phase CO2?? and N2O?? calculated from the transition probability of the autodetachment processA? ?A +e? International Journal of Chemical Kinetics. 26: 7-24. DOI: 10.1002/Kin.550260104 |
0.334 |
|
| 1993 |
Yang D, Eggimann T, Wieser H, Rauk A, Shustov G. Local and framework stereochemical markers in vibrational circular dichroism: 1,2- and 2,3-dimethylaziridines Canadian Journal of Chemistry. 71: 2028-2037. DOI: 10.1139/V93-252 |
0.341 |
|
| 1993 |
Armstrong DA, Rauk A, Yu D. Structures, binding energies, and thermodynamic functions of NH4+, NH3•+, and their H2O complexes Canadian Journal of Chemistry. 71: 1368-1377. DOI: 10.1139/V93-177 |
0.359 |
|
| 1993 |
Armstrong DA, Rauk A, Yu D. Aminoalkyl and alkylaminium free radicals and related species: Structures, thermodynamic properties, reduction potentials, and aqueous free energies Journal of the American Chemical Society. 115: 666-673. DOI: 10.1021/Ja00055A041 |
0.31 |
|
| 1993 |
Rauk A, Tschuikow-Roux E, Chen Y, McGrath MP, Radom L. The possible role of chlorine trioxide isomers in relation to stratospheric ozone The Journal of Physical Chemistry. 97: 7947-7954. DOI: 10.1021/J100132A025 |
0.323 |
|
| 1993 |
Yang D, Rauk A. Sum rules for atomic polar and axial tensors from vibronic coupling theory Chemical Physics. 178: 147-154. DOI: 10.1016/0301-0104(93)85058-G |
0.314 |
|
| 1992 |
Yu D, Armstrong DA, Rauk A. Hydrogen bonding and internal rotation barriers of glycine and its zwitterions (hypothetical) in the gas phase Canadian Journal of Chemistry. 70: 1762-1772. DOI: 10.1139/V92-221 |
0.329 |
|
| 1992 |
Rauk A, Eggimann T, Wieser H, Yang D. The infrared spectrum of 2-methylaziridine from scaled abinitio force fields Canadian Journal of Chemistry. 70: 464-477. DOI: 10.1139/V92-067 |
0.301 |
|
| 1992 |
Yu D, Armstrong DA, Rauk A. The transition probability of electron loss from anions in the gas phase: The lifetime of O2 .- The Journal of Chemical Physics. 97: 5522-5531. DOI: 10.1063/1.463785 |
0.319 |
|
| 1992 |
Yang D, Rauk A. Vibrational circular dichroism intensities: Ab initio vibronic coupling theory using the distributed origin gauge The Journal of Chemical Physics. 97: 6517-6534. DOI: 10.1063/1.463681 |
0.318 |
|
| 1992 |
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 Journal of the American Chemical Society. 114: 6850-6857. DOI: 10.1021/Ja00043A033 |
0.364 |
|
| 1992 |
Shustov GV, Kadorkina GK, Varlamov SV, Kachanov AV, Kostyanovsky RG, Rauk A. The nonplanar amide group in N-acylaziridines: Conformational behavior and chiroptical properties Journal of the American Chemical Society. 114: 1616-1623. DOI: 10.1021/Ja00031A012 |
0.344 |
|
| 1992 |
Chen Y, Rauk A, Tschuikow-Roux E. Structure, barriers for internal rotation, vibrational frequencies, and thermodynamic functions of the sec-butyl radical: an ab initio study. [Erratum to document cited in CA113(9):77363e] The Journal of Physical Chemistry. 96: 6854-6854. DOI: 10.1021/J100195A062 |
0.305 |
|
| 1992 |
Yu D, Rauk A, Armstrong DA. Electron affinities and thermodynamic properties of some triatomic species Journal of Physical Chemistry. 96: 6031-6038. DOI: 10.1021/J100193A071 |
0.318 |
|
| 1992 |
Rauk A, Yang D. Vibrational circular dichroism and infrared spectra of 2-methyloxirane and trans-2,3-dimethyloxirane: Ab initio vibronic coupling theory with the 6-31G*(0.3) basis set Journal of Physical Chemistry. 96: 437-446. DOI: 10.1021/J100180A081 |
0.351 |
|
| 1991 |
Chen Y, Rauk A, Tschuikow‐Roux E. Structures, barriers for internal rotation and inversion, vibrational frequencies, and thermodynamic functions of CH2FCHF, CHF2CHF, and CF3CHF radicals: An ab initio study The Journal of Chemical Physics. 94: 7299-7310. DOI: 10.1063/1.460928 |
0.339 |
|
| 1991 |
Polavarapu PL, Pickard ST, Smith HE, Black TM, Rauk A, Yang D. Vibrational circular dichroism and absolute configuration of substituted thiiranes Journal of the American Chemical Society. 113: 9747-9756. DOI: 10.1021/Ja00026A006 |
0.358 |
|
| 1991 |
Dutler R, Rauk A, Whitworth SM, Sorensen TS. Ab initio search for the structure of the 4-protoadamantyl cation Journal of the American Chemical Society. 113: 411-416. DOI: 10.1021/Ja00002A005 |
0.386 |
|
| 1991 |
Chen Y, Rauk A, Tschuikow-Roux E. On the question of negative activation energies: absolute rate constants by RRKM and G1 theory for methyl + hydrogen halide .fwdarw. methane + halogen (Cl, Br) reactions The Journal of Physical Chemistry. 95: 9900-9908. DOI: 10.1021/J100177A053 |
0.322 |
|
| 1991 |
Chen Y, Tschuikow-Roux E, Rauk A. Intermediate complexes and transition structure for the reactions methyl + hydrogen halide .fwdarw. methane + halogen: application of G1 theory The Journal of Physical Chemistry. 95: 9832-9836. DOI: 10.1021/J100177A041 |
0.316 |
|
| 1990 |
Rauk A, Dutler R, Yang D. Infrared and vibrational circular dichroism 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 Canadian Journal of Chemistry. 68: 258-266. DOI: 10.1139/V90-035 |
0.351 |
|
| 1990 |
Chen Y, Rauk A, Tschuikow-Roux E. Structures, barriers for rotation and inversion, vibrational frequencies, and thermodynamic functions of ethyl, α-fluoroethyl, and α, α-difluoroethyl radicals: An ab initio study The Journal of Chemical Physics. 93: 1187-1195. DOI: 10.1063/1.459182 |
0.378 |
|
| 1990 |
Chen Y, Rauk A, Tschuikow‐Roux E. Structures, barriers for internal rotation, vibrational frequencies, and thermodynamic functions of CH2FCH2, CHF2CH2, and CF3CH2radicals: Anabinitiostudy The Journal of Chemical Physics. 93: 6620-6629. DOI: 10.1063/1.458929 |
0.374 |
|
| 1990 |
Shaw RA, Wieser H, Dutler R, Rauk A. Vibrational optical activity of (S)-1-d-ethanol Journal of the American Chemical Society. 112: 5401-5410. DOI: 10.1021/Ja00170A002 |
0.327 |
|
| 1990 |
Shustov GV, Varlamov SV, Rauk A, Kostyanovsky RG. Chiroptical properties of the diazirine chromophore Journal of the American Chemical Society. 112: 3403-3408. DOI: 10.1021/Ja00165A024 |
0.329 |
|
| 1990 |
Chen Y, Rauk A, Tschuikow-Roux E. Structure, barriers for internal rotation, vibrational frequencies, and thermodynamic functions of the sec-butyl radical: An ab initio study Journal of Physical Chemistry. 94: 6250-6254. DOI: 10.1021/J100379A019 |
0.389 |
|
| 1990 |
Chen Y, Rauk A, Tschuikow-Roux E. Structure and thermodynamic functions of the isopropyl radical: An ab initio study Journal of Physical Chemistry. 94: 2775-2777. DOI: 10.1021/J100370A011 |
0.356 |
|
| 1990 |
Dutler R, Rauk A, Shaw RA. Scaled ab initio force field and vibrational spectra of azetidine Journal of Physical Chemistry. 94: 118-124. DOI: 10.1021/J100364A018 |
0.319 |
|
| 1989 |
Dutler R, Rauk A, Sorensen TS, Whitworth SM. An ab initio molecular orbital study of the 2-adamantyl cation Journal of the American Chemical Society. 111: 9024-9029. DOI: 10.1021/Ja00207A006 |
0.336 |
|
| 1989 |
Dutler R, Rauk A. Calculated infrared absorption and vibrational circular dichroism intensities of oxirane and its deuterated analogues Journal of the American Chemical Society. 111: 6957-6966. DOI: 10.1021/Ja00200A010 |
0.353 |
|
| 1988 |
Shaw RA, Ursenbach C, Rauk A, Wieser H. Comparison of STO-3G and 3-21G ab initio harmonic force fields for ethane, propane, dimethyl ether, and cyclobutane: effects of geometry and scaling on calculated frequencies, eigenvectors, and infrared absorption intensities Canadian Journal of Chemistry. 66: 1318-1332. DOI: 10.1139/V88-214 |
0.323 |
|
| 1988 |
Shustov GV, Kadorkina GK, Kostyanovsky RG, Rauk A. Asymmetric 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: 1719-1726. DOI: 10.1021/Ja00214A010 |
0.32 |
|
| 1987 |
Dutler R, Rauk A, Sorensen TS. A dynamic proton NMR and ab initio MO investigation of the barrier to pyramidal inversion in azetidine Journal of the American Chemical Society. 109: 3224-3228. DOI: 10.1021/Ja00245A007 |
0.307 |
|
| 1987 |
Collies S, Dutler R, Rauk A. The structure and barrier to inversion of tetrasilabicyclo[ 1.1.0]butane. Comparison to bicyclo[1.1.0]butane Journal of the American Chemical Society. 109: 2564-2569. DOI: 10.1021/Ja00243A003 |
0.362 |
|
| 1987 |
Castro CR, Dutler R, Rauk A, Wieser H. The structure of bicyclo[2.2.1]heptanes: Norbornane, nornornene, norbornadiene, 7-oxanorbornane, and 7-thianorbornane Journal of Molecular Structure: Theochem. 152: 241-253. DOI: 10.1016/0166-1280(87)80064-7 |
0.33 |
|
| 1985 |
Ellis GWL, Tavares DF, Rauk A. The mechanism of an intramolecular Michael addition: a MNDO study Canadian Journal of Chemistry. 63: 3510-3515. DOI: 10.1139/V85-575 |
0.325 |
|
| 1985 |
Collins S, Back TG, Rauk A. The electronic structure of selenoformaldehyde Journal of the American Chemical Society. 107: 6589-6592. DOI: 10.1002/Chin.198610076 |
0.35 |
|
| 1984 |
Rauk A, Collins S. The ground and excited states of hydrogen sulfide, methanethiol, and hydrogen selenide Journal of Molecular Spectroscopy. 105: 438-452. DOI: 10.1016/0022-2852(84)90232-7 |
0.381 |
|
| 1984 |
Rauk A. Chiroptical properties of disulfides. Ab initio studies of dihydrogen disulfide and dimethyl disulfide Journal of the American Chemical Society. 106: 6517-6524. DOI: 10.1002/Chin.198508058 |
0.368 |
|
| 1983 |
Rauk A, Tavares DF, Khan MA, Borkent AJ, Olson JF. Conformational analysis of chiral hindered amides Canadian Journal of Chemistry. 61: 2572-2580. DOI: 10.1139/V83-443 |
0.359 |
|
| 1982 |
Khan MA, Tavares DF, Rauk A. Magnetic non-equivalence of fluorine atoms of a trifluoromethyl group Canadian Journal of Chemistry. 60: 2451-2455. DOI: 10.1139/V82-354 |
0.307 |
|
| 1981 |
Rauk A. The optical activity of the three-membered ring: Oxiranes, aziridines, diaziridines, and oxaziridines Journal of the American Chemical Society. 103: 1023-1030. DOI: 10.1021/Ja00395A005 |
0.306 |
|
| 1981 |
Kydd RA, Rauk A. The equilibrium geometry of methyl carbamate Journal of Molecular Structure. 77: 227-238. DOI: 10.1002/Chin.198212077 |
0.386 |
|
| 1979 |
Ziegler T, Rauk A. Carbon monoxide, carbon monosulfide, molecular nitrogen, phosphorus trifluoride, and methyl isocyanide as .sigma. donors and .pi. acceptors. A theoretical study by the Hartree-Fock-Slater transition-state method Inorganic Chemistry. 18: 1755-1759. DOI: 10.1021/Ic50197A006 |
0.439 |
|
| 1979 |
Ziegler T, Rauk A. A theoretical study of the ethylene-metal bond in complexes between copper(1+), silver(1+), gold(1+), platinum(0) or platinum(2+) and ethylene, based on the Hartree-Fock-Slater transition-state method Inorganic Chemistry. 18: 1558-1565. DOI: 10.1021/Ic50196A034 |
0.462 |
|
| 1977 |
Rauk A, Alewood PF. A theoretical study of the Curtius rearrangement. The electronic structures and interconversions of the CHNO species Canadian Journal of Chemistry. 55: 1498-1510. DOI: 10.1139/V77-209 |
0.334 |
|
| 1977 |
Rauk A, Barriel JM. The computation of oscillator strengths and optical rotatory strengths from molecular wavefunctions. The electronic states of H2O, CO, HCN, H2O Chemical Physics. 25: 409-424. DOI: 10.1016/0301-0104(77)85151-3 |
0.303 |
|
| 1977 |
Ziegler T, Rauk A. On the calculation of bonding energies by the Hartree Fock Slater method Theoretica Chimica Acta. 46: 1-10. DOI: 10.1007/Bf02401406 |
0.515 |
|
| 1977 |
Ziegler T, Rauk A. On the calculation of bonding energies by the Hartree Fock Slater method: I. The transition state method Theoretica Chimica Acta. 46: 1-10. DOI: 10.1007/Bf00551648 |
0.51 |
|
| 1977 |
Ziegler T, Rauk A, Baerends EJ. On the calculation of multiplet energies by the hartree-fock-slater method Theoretica Chimica Acta. 43: 261-271. DOI: 10.1007/Bf00551551 |
0.596 |
|
| 1976 |
Ziegler T, Rauk A, Baerends EJ. The electronic structures of tetrahedral oxo-complexes. The nature of the "charge transfer" transitions Chemical Physics. 16: 209-217. DOI: 10.1016/0301-0104(76)80056-0 |
0.547 |
|
| 1974 |
Jarvie JO, Rauk A. A Theoretical Study of the Conformational Changes in Hydrazine Canadian Journal of Chemistry. 52: 2785-2791. DOI: 10.1139/V74-406 |
0.338 |
|
| 1974 |
Jarvie JO, Rauk A, Edmiston C. The Effect of Bond Function Polarization on the l.c.a.o.–m.o.–s.c.f. Calculation of Bond Angles and Energy Barriers Canadian Journal of Chemistry. 52: 2778-2784. DOI: 10.1139/V74-405 |
0.342 |
|
| 1974 |
Andose JD, Rauk A, Mislow K. Semiempirical calculation of barriers to pyramidal inversion. Extension to the third row of the periodic table Journal of the American Chemical Society. 96: 6904-6907. DOI: 10.1021/Ja00829A016 |
0.35 |
|
| 1974 |
Rauk A, Ziegler T, Ellis DE. The electronic structure of FeO42-, RuO4, RuO4-, RuO42- and OsO4 by the HFS-DVM method Theoretica Chimica Acta. 34: 49-59. DOI: 10.1007/Bf00553231 |
0.442 |
|
| 1971 |
Wolfe S, Rauk A, Tel LM, Csizmadia IG. A theoretical study of the Edward-Lemieux effect (the anomeric effect). The stereochemical requirements of adjacent electron pairs and polar bonds Journal of the Chemical Society B: Physical Organic. 136-145. DOI: 10.1039/J29710000136 |
0.496 |
|
| 1971 |
WOLFE S, RAUK A, TEL LM, CSIZMADIA IG. ChemInform Abstract: THEORETISCHE UNTERSUCHUNG DES EDWARD-LEMIEUX-EFFEKTES (ANOMERER EFFEKT), STEREOCHEMISCHE BEDINGUNGEN BENACHBARTER ELEKTRONENPAARE UND POLARER BINDUNGEN Chemischer Informationsdienst. Organische Chemie. 2: no-no. DOI: 10.1002/Chin.197113098 |
0.426 |
|
| 1970 |
Rauk A, Allen LC, Clementi E. Electronic structure and inversion barrier of ammonia The Journal of Chemical Physics. 52: 4133-4144. DOI: 10.1063/1.1673621 |
0.379 |
|
| 1970 |
Wolfe S, Rauk A, Tel LM, Csizmadia IG. On stabilization of pyramidal carbanionic centres by an adjacent sulphur 3d-orbital Journal of the Chemical Society D: Chemical Communications. 96-98. DOI: 10.1039/C29700000096 |
0.4 |
|
| 1969 |
Rauk A, Wolfe S, Csizmadia IG. A quantum mechanical study of proton exchange in sulfoxides with retention and inversion of configuration Canadian Journal of Chemistry. 47: 113-135. DOI: 10.1139/V69-014 |
0.533 |
|
| 1969 |
Wolfe S, Rauk A, Csizmadia IG. Structure of an .alpha.-sulfonyl carbanion Journal of the American Chemical Society. 91: 1567-1569. DOI: 10.1021/Ja01034A069 |
0.344 |
|
| 1966 |
Wolfe S, Rauk A. A CONVENIENT METHOD FOR THE PREPARATION OF OPTICALLY ACTIVE BENZYL-α-d ALCOHOL Canadian Journal of Chemistry. 44: 2591-2593. DOI: 10.1139/V66-390 |
0.438 |
|
| 1966 |
Wolfe S, Rauk A. The absolute stereochemistry of H-D exchange in benzyl methyl sulphoxide. the orgin of the kinetic nonequivalence of the methylene protons Chemical Communications (London). 778-780. DOI: 10.1039/C19660000778 |
0.411 |
|
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