Canadian Journal of Chemistry

Structural analysis of phosphatidyl choline lipids and glycerol precursors
pp. 1261-1267(7)
Authors: Goursot, Annick; Mineva, Tzonka; Krishnamurty, Sailaja; Salahub, Dennis R.

Exact exchange-correlation potentials in spin-density functional theory and their discontinuities at unit electron number
pp. 1268-1272(5)
Authors: Perdew, John P.; Sagvolden, Espen

A DFT/MM analysis of the effect of ligand substituents on asymmetric hydrogenation catalyzed by rhodium complexes with phosphine-phosphinite ligands
pp. 1273-1279(7)
Authors: Donald, Steven M.A.; Vidal-Ferran, Anton; Maseras, Feliu

Aromaticity in pericondensed cyclopenta-fused polycyclic aromatic hydrocarbons determined by density functional theory nucleus-independent chemical shifts and the Y-rule — Implications in oil asphaltene stability
pp. 1280-1295(16)
Author: Ruiz-Morales, Yosadara

Towards a computational treatment of polyoxometalates in solution using QM methods and explicit solvent molecules
pp. 1296-1301(6)
Authors: Miró, Pere; Poblet, Josep M.; Ávalos, Josep B.; Bo, Carles

Kohn-Sham DFT and ligand-field theory — Is there a synergy?
pp. 1302-1312(11)
Authors: Schäffer, Claus E.; Bendix, Jesper

Comprehensive study of some well-known molecular numerical integration methods
pp. 1313-1321(9)
Authors: El-Sherbiny, Aisha; Poirier, Raymond A.

Finite-temperature effects in enzymatic reactions — Insights from QM/MM free-energy simulations
pp. 1322-1337(16)
Authors: Senn, Hans M.; Kästner, Johannes; Breidung, Jürgen; Thiel, Walter

NMR line shapes from AB spin systems in solids — The role of antisymmetric spin-spin coupling
pp. 1338-1351(14)
Authors: Harris, Kristopher J.; Bryce, David L.; Wasylishen, Roderick E.

Jones and magnetoelectric birefringence of pure substances — A computational study
pp. 1352-1361(10)
Authors: Rizzo, Antonio; Shcherbin, Dmitry; Ruud, Kenneth

Mechanism of dihydride formation and hydrogen/deuterium exchange in a cationic iridium(III) complex
pp. 1362-1368(7)
Authors: Cavallo, Luigi; Nolan, Steven P.; Jacobsen, Heiko

Tests of an exact-exchange-based density-functional theory on transition-metal complexes
pp. 1369-1373(5)
Authors: Johnson, Erin R.; Becke, Axel D.

A comparative study on the LDA + U and hybrid functional methods on the description of the electronic structure of YTiO₃ under high pressure
pp. 1374-1382(9)
Authors: Song, Z.; Yang, J. J.; Tse, J. S.

The analog of Koopmans' theorem for virtual Kohn-Sham orbital energies
pp. 1383-1391(9)
Authors: Gritsenko, Oleg; Baerends, Evert J.

Mechanistic insight into the selective trans-1,4-polymerization of butadiene by terpyridine-iron(II) complexes — A computational study
pp. 1392-1405(14)
Author: Tobisch, Sven

Bis(cyclopentadienyl)dihydrido Mo and W complexes as Lewis bases — A computational study about their adducts with BX₃ (X = F, Cl) and Al(CH₃)₃
pp. 1406-1414(9)
Authors: Amati, Mario; Lelj, Francesco

Theoretical prediction of O-H, Si-H, and Si-C σ-bond activation reactions by titanium(IV)-imido complex
pp. 1415-1424(10)
Authors: Ochi, Noriaki; Nakao, Yoshihide; Sato, Hirofumi; Sakaki, Shigeyoshi

The flattening phase transition in systems of trapped ions
pp. 1425-1435(11)
Authors: Closson, Taunia L.L.; Roussel, Marc R.

Neptunium(VII) in high-ionic-strength alkaline solutions — [NpO₂(OH)₄]^1- or [NpO₄(OH)₂]^3-?
pp. 1436-1443(8)
Authors: Wren, John E.C.; Schreckenbach, Georg

Charge density reconstitution from approximate exchange-correlation holes
pp. 1444-1450(7)
Authors: Gori-Giorgi, Paola; Ángyán, János G.; Savin, Andreas

Density functional theory analyses of bis(bipyridine)ruthenium noninnocent quinonoid and thiolosulfinato complexes containing ligands formally in the semiquinone oxidation state
pp. 1451-1459(9)
Author: Lever, A. B.P.

Carbon-hydrogen vs. carbon-halogen oxidative addition of chlorobenzene to a cationic iridium(I) system — A density functional theory study
pp. 1460-1469(10)
Authors: Wu, Hong; Hall, Michael B.

The Dewar-Chatt-Duncanson model reversed — Bonding analysis of group-10 complexes [(PMe₃)₂M-EX₃] (M = Ni, Pd, Pt; E = B, Al, Ga, In, Tl; X = H, F, Cl, Br, I)
pp. 1470-1479(10)
Authors: Goedecke, Catharina; Hillebrecht, Pierre; Uhlemann, Till; Haunschild, Robin; Frenking, Gernot

A quantum mechanical approach to ligand binding — Calculation of ligand-protein binding affinities for stromelysin-1 (MMP-3) inhibitors
pp. 1480-1484(5)
Authors: Li, Jian; Reynolds, Charles. H.

Non-empirical derivation of the parameter in the B88 exchange functional
pp. 1485-1491(7)
Authors: Elliott, Peter; Burke, Kieron

DFT studies of complexes between ethylenediamine tetraacetate and alkali and alkaline earth cations
pp. 1492-1498(7)
Authors: Gajewski, Melissa; Klobukowski, Mariusz

Explorations of many-body relativistic wave equations within a one-dimensional model
pp. 1499-1511(13)
Author: Nooijen, Marcel

Catalyzed β scission of a carbenium ion III — Scission observed in ab initio molecular dynamics simulations
pp. 1512-1520(9)
Authors: Berner, Greg M.; East, Allan L.L.

Validation of broken-symmetry density functional methods for the calculation of electron paramagnetic resonance parameters of dinuclear mixed-valence Mn^IVMn^III complexes
pp. 1521-1539(19)
Authors: Schinzel, Sandra; Kaupp, Martin

Out of one, many — Using moment expansions of the virial relation to deduce universal density functionals from a single system
pp. 1540-1545(6)
Authors: Ayers, Paul W.; Rodriguez, Juan I.

Experimental and theoretical investigations of selenium nuclear magnetic shielding tensors in Se-N heterocycles
pp. 1546-1564(19)
Authors: Sutrisno, Andre; Lo, Andy Y.H.; Tang, Joel A.; Dutton, Jason L.; Farrar, Gregg J.; Ragogna, Paul J.; Zheng, Shaohui; Autschbach, Jochen; Schurko, Robert W.