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Canadian Journal of Chemistry

Volume 87, Number 7, July 2009
ISSN 1480-3291

Special Issue: Dedicated to Professor Tom Ziegler (Part 1 of 2)

Tribute
Arvi Rauk
Page xi
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Hommage
Arvi Rauk
Page xiii
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Tribute
Heiko Jacobsen and Tom Woo
Page xv
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Hommage
Heiko Jacobsen and Tom Woo
Pages xvii-xviii
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Combined tight-binding/DFT investigation of the electronic structure of triimine-platinum(II)/TCNQ extended stacks¹^,²
Hassan Rabaâ, Thomas R. Cundari, and Mohammad A. Omary
Pages 775-783
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Moshinsky atom and density functional theory — A phase space view¹
Jens Peder Dahl
Pages 784-789
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An implementation of the conductor-like screening model of solvation within the Amsterdam density functional package — Part II. COSMO for real solvents¹
Cory C. Pye, Tom Ziegler, Erik van Lenthe, and Jaap N. Louwen
Pages 790-797
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Bonding analysis for sterically uncongested simple aurocarbons C_nAu_m¹
Patryk Zaleski-Ejgierd and Pekka Pyykkö
Pages 798-801
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The nuclear quadrupole moment of ⁶⁹Ga and ¹¹⁵In¹
Hana Yakobi, Ephraim Eliav, and Uzi Kaldor
Pages 802-805
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Bond activation by group-11 transition-metal cations¹
G. Theodoor de Jong and F. Matthias Bickelhaupt
Pages 806-817
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Structure and stability of aquotetrafluorouranyl(VI) in the solid state — Density functional study of [UO₂F₄(H₂O)][NMe₄]₂·2H₂O¹^,²
Michael Bühl
Pages 818-823
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Theoretical investigation of CO adsorption on Rh_n (n = 3–13) clusters¹
Sharan Shetty, Sebastian Strych, A. P.J. Jansen, and Rutger A. van Santen
Pages 824-831
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Ethene trimerization at Cr^I/Cr^III — A density functional theory (DFT) study¹
Peter H.M. Budzelaar
Pages 832-837
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Pd/X group interchange in the [Pd(Br)(PH₃)(C₆H₅)(C₆H₅X)] system — Theoretical insights from the isolobal analogy perspective¹
Alain Dedieu and Antonio J. Mota
Pages 838-849
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Glycosidic bond cleavage in deoxynucleotides — A density functional study¹
Andrea L. Millen and Stacey D. Wetmore
Pages 850-863
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An improved neural network method for solving the Schrödinger equation¹
Sergei Manzhos and Tucker Carrington, Jr.
Pages 864-871
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The application of the ONIOM hybrid method to the cycloaddition reactions of bromo-substituted 2(H)-pyran-2-ones¹
Susan M. Larkin, Thom Vreven, Michael J. Bearpark, and Keiji Morokuma
Pages 872-879
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Mapping approach for quantum-classical time correlation functions¹
Ali Nassimi and Raymond Kapral
Pages 880-890
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Mechanisms for anionic butadiene polymerization with alkyl lithium species¹
Peter Margl
Pages 891-903
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Organoplatinum(IV) complexes with functional alkyl groups and their use in supramolecular chemistry¹
Richard H.W. Au, Lisa J. Findlay-Shirras, Neil M. Woody, Michael C. Jennings, and Richard J. Puddephatt
Pages 904-916
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Energetics of naphthynes — Performance of reduced multi-reference coupled-cluster methods for diradicals¹
Xiangzhu Li and Josef Paldus
Pages 917-926
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Relativistic hybrid density functional calculations of indirect nuclear spin–spin coupling tensors — Comparison with experiment for diatomic alkali metal halides¹^,²
David L. Bryce and Jochen Autschbach
Pages 927-941

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The affinity of HGGG, GHGG, GGHG, and GGGH peptides for copper(II) and the structures of their complexes — An ab initio study¹
Stephen D. Barry, Gail A. Rickard, M. Jake Pushie, and Arvi Rauk
Pages 942-953
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¹H chemical shifts in nonaxial, paramagnetic chromium(III) complexes — Application of novel pNMR shift theory¹
Helmi Liimatainen, Teemu O. Pennanen, and Juha Vaara
Pages 954-964
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Localized-orbital locator (LOL) profiles of transition-metal hydride and dihydrogen complexes¹^,²
Heiko Jacobsen
Pages 965-973
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Homolytic bond-dissociation enthalpies of tin bonds and tin–ligand bond strengths — A computational study¹
Sarah R. Whittleton, Russell J. Boyd, and T. Bruce Grindley
Pages 974-983
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The response of extended systems to electrostatic fields¹
Michael Springborg and Bernard Kirtman
Pages 984-993
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A time-dependent density functional theory (TDDFT) interpretation of the optical spectra of zinc phthalocyanine π-cation and π-anion radicals¹
Angela Rosa and Giampaolo Ricciardi
Pages 994-1005
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Spin–orbit ab initio investigation of the UV photoinduced bond cleavage in iodotrimethylstannane¹
N. Ben Amor and C. Daniel
Pages 1006-1012
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Competition between mixing and segregation in bimetallic Ag_nRb_n clusters (n = 2–10)¹^,²
René Fournier, Shaima Zamiruddin, and Min Zhang
Pages 1013-1021
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Ab initio electronic structure and direct dynamics simulations of CH₃OCl¹
Stephanie Y. Y. Wong, Pierre-Nicholas Roy, and Alex Brown
Pages 1022-1029
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Computational design of ruthenium hydride olefin-hydrogenation catalysts containing hemilabile ligands¹^,²
Christopher N. Rowley and Tom K. Woo
Pages 1030-1038
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Binding of polar monomers in the complexes with organometallic ethylene polymerization catalysts — Natural orbitals for chemical valence and energy decomposition analysis¹
Monika Srebro, Mariusz Mitoraj, and Artur Michalak
Pages 1039-1054
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An investigation of (C₅H₅)Fe(C₅H₄–C(OBF₃)–CH₃)¹^,²
Francis O. Ogini, Philip J. W. Elder, James F. Britten, and Ignacio Vargas-Baca
Pages 1055-1062
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Chemical bonding and aromaticity in metalloporphyrins¹^,²
Ferran Feixas, Miquel Solà, and Marcel Swart
Pages 1063-1073
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Hetero-Diels–Alder reactions involving Fe(CO)₃-coordinated dienal and formyltrimethylenemethane catalyzed by Lewis acids — A theoretical study¹
Carles Acosta-Silva, Òscar González-Blanco, and Vicenç Branchadell
Pages 1074-1080
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Nonlinear time-dependent density functional theory studies of the ionization of CO₂ by ultrashort intense laser pulses¹
Emmanuel Penka Fowe and André Dieter Bandrauk
Pages 1081-1089
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A solid-state ³¹P NMR study of 1:1 silver–triphenylphosphine complexes — Interpretation of ¹J(^107,109Ag,³¹P) values¹^,²
Fu Chen, Se-Woung Oh, and Roderick E. Wasylishen
Pages 1090-1101
Abstract | Full text (PDF 443 kb, HTML) | Supplementary Data | Reprints and Permissions

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Canadian Journal of Chemistry