Canadian Journal of Chemistry

Tribute
pp. xi-xi(1)
Author: Rauk, Arvi

Hommage
pp. xiii-xiii(1)
Author: Rauk, Arvi

Tribute
pp. xv-xv(1)
Authors: Jacobsen, Heiko; Woo, Tom

Hommage
pp. xvii-xviii(1)
Authors: Jacobsen, Heiko; Woo, Tom

Combined tight-binding/DFT investigation of the electronic structure of triimine-platinum(II)/TCNQ extended stacks^1,2
pp. 775-783(9)
Authors: Rabaâ, Hassan; Cundari, Thomas R.; Omary, Mohammad A.

Moshinsky atom and density functional theory — A phase space view¹
pp. 784-789(6)
Author: Dahl, Jens P.

An implementation of the conductor-like screening model of solvation within the Amsterdam density functional package — Part II. COSMO for real solvents¹
pp. 790-797(8)
Authors: Pye, Cory C.; Ziegler, Tom; van Lenthe, Erik; Louwen, Jaap N.

Bonding analysis for sterically uncongested simple aurocarbons C_nAu_m¹
pp. 798-801(4)
Authors: Zaleski-Ejgierd, Patryk; Pyykkö, Pekka

The nuclear quadrupole moment of ⁶⁹Ga and ¹¹⁵In¹
pp. 802-805(4)
Authors: Yakobi, Hana; Eliav, Ephraim; Kaldor, Uzi

Bond activation by group-11 transition-metal cations¹
pp. 806-817(12)
Authors: de Jong, G. Theodoor; Bickelhaupt, F. M.

Structure and stability of aquotetrafluorouranyl(VI) in the solid state — Density functional study of [UO₂F₄(H₂O)][NMe₄]₂·2H₂O^1,2
pp. 818-823(6)
Authors: Bühl, Michael

Theoretical investigation of CO adsorption on Rh_n (n = 3-13) clusters¹
pp. 824-831(8)
Authors: Shetty, Sharan; Strych, Sebastian; Jansen, A. P.J.; van Santen, Rutger A.

Ethene trimerization at Cr^I/Cr^III — A density functional theory (DFT) study¹
pp. 832-837(6)
Author: Budzelaar, Peter H.M.

Pd/X group interchange in the [Pd(Br)(PH₃)(C₆H₅)(C₆H₅X)] system — Theoretical insights from the isolobal analogy perspective¹
pp. 838-849(12)
Authors: Dedieu, Alain; Mota, Antonio J.

Glycosidic bond cleavage in deoxynucleotides — A density functional study¹
pp. 850-863(14)
Authors: Millen, Andrea L.; Wetmore, Stacey D.

An improved neural network method for solving the Schrödinger equation¹
pp. 864-871(8)
Authors: Manzhos, Sergei; Carrington Jr., Tucker

The application of the ONIOM hybrid method to the cycloaddition reactions of bromo-substituted 2(H)-pyran-2-ones¹
pp. 872-879(8)
Authors: Larkin, Susan M.; Vreven, Thom; Bearpark, Michael J.; Morokuma, Keiji

Mapping approach for quantum-classical time correlation functions¹
pp. 880-890(11)
Authors: Nassimi, Ali; Kapral, Raymond

Mechanisms for anionic butadiene polymerization with alkyl lithium species¹
pp. 891-903(13)
Author: Margl, Peter

Organoplatinum(IV) complexes with functional alkyl groups and their use in supramolecular chemistry¹
pp. 904-916(13)
Authors: Au, Richard H.W.; Findlay-Shirras, Lisa J.; Woody, Neil M.; Jennings, Michael C.; Puddephatt, Richard J.

Energetics of naphthynes — Performance of reduced multi-reference coupled-cluster methods for diradicals¹
pp. 917-926(10)
Authors: Li, Xiangzhu; Paldus, Josef

Relativistic hybrid density functional calculations of indirect nuclear spin-spin coupling tensors — Comparison with experiment for diatomic alkali metal halides^1,2
pp. 927-941(15)
Authors: Bryce, David L.; Autschbach, Jochen

The affinity of HGGG, GHGG, GGHG, and GGGH peptides for copper(II) and the structures of their complexes — An ab initio study¹
pp. 942-953(12)
Authors: Barry, Stephen D.; Rickard, Gail A.; Pushie, M. J.; Rauk, Arvi

¹H chemical shifts in nonaxial, paramagnetic chromium(III) complexes — Application of novel pNMR shift theory¹
pp. 954-964(11)
Authors: Liimatainen, Helmi; Pennanen, Teemu O.; Vaara, Juha

Localized-orbital locator (LOL) profiles of transition-metal hydride and dihydrogen complexes^1,2
pp. 965-973(9)
Author: Jacobsen, Heiko

Homolytic bond-dissociation enthalpies of tin bonds and tin-ligand bond strengths — A computational study¹
pp. 974-983(10)
Authors: Whittleton, Sarah R.; Boyd, Russell J.; Grindley, T. B.

The response of extended systems to electrostatic fields¹
pp. 984-993(10)
Authors: Springborg, Michael; Kirtman, Bernard

A time-dependent density functional theory (TDDFT) interpretation of the optical spectra of zinc phthalocyanine π-cation and π-anion radicals¹
pp. 994-1005(12)
Authors: Rosa, Angela; Ricciardi, Giampaolo

Spin-orbit ab initio investigation of the UV photoinduced bond cleavage in iodotrimethylstannane¹
pp. 1006-1012(7)
Authors: Ben Amor, N.; Daniel, C.

Competition between mixing and segregation in bimetallic Ag_nRb_n clusters (n = 2-10)^1,2
pp. 1013-1021(9)
Authors: Fournier, René; Zamiruddin, Shaima; Zhang, Min

Ab initio electronic structure and direct dynamics simulations of CH₃OCl¹
pp. 1022-1029(8)
Authors: Wong, Stephanie Y.Y.; Roy, Pierre-Nicholas; Brown, Alex

Computational design of ruthenium hydride olefin-hydrogenation catalysts containing hemilabile ligands^1,2
pp. 1030-1038(9)
Authors: Rowley, Christopher N.; Woo, Tom K.

Binding of polar monomers in the complexes with organometallic ethylene polymerization catalysts — Natural orbitals for chemical valence and energy decomposition analysis¹
pp. 1039-1054(16)
Authors: Srebro, Monika; Mitoraj, Mariusz; Michalak, Artur

An investigation of (C₅H₅)Fe(C₅H₄-C(OBF₃)-CH₃)^1,2
pp. 1055-1062(8)
Authors: Ogini, Francis O.; Elder, Philip J.W.; Britten, James F.; Vargas-Baca, Ignacio

Chemical bonding and aromaticity in metalloporphyrins^1,2
pp. 1063-1073(11)
Authors: Feixas, Ferran; Solà, Miquel; Swart, Marcel

Hetero-Diels-Alder reactions involving Fe(CO)₃-coordinated dienal and formyltrimethylenemethane catalyzed by Lewis acids — A theoretical study¹
pp. 1074-1080(7)
Authors: Acosta-Silva, Carles; González-Blanco, Òscar; Branchadell, Vicenç

Nonlinear time-dependent density functional theory studies of the ionization of CO₂ by ultrashort intense laser pulses¹
pp. 1081-1089(9)
Authors: Fowe, Emmanuel P.; Bandrauk, André D.i.e.t.e.r.

A solid-state ³¹P NMR study of 1:1 silver-triphenylphosphine complexes — Interpretation of ¹J(^107,109Ag,³¹P) values^1,2
pp. 1090-1101(12)
Authors: Chen, Fu; Oh, Se-Woung; Wasylishen, Roderick E.