Volume 87; Issue 10

Canadian Journal of Chemistry

Volume 87; Issue 10

1

Charge density reconstitution from approximate exchange-correlation holes

Gori-Giorgi, Paola, Ángyán, János G., Savin, Andreas

Journal:

Canadian Journal of Chemistry

Year:

2009

Language:

english

File:

PDF, 140 KB

english, 2009

2

NMR line shapes from AB spin systems in solids — The role of antisymmetric spin–spin coupling

Harris, Kristopher J., Bryce, David L., Wasylishen, Roderick E.

Journal:

Canadian Journal of Chemistry

Year:

2009

Language:

english

File:

PDF, 533 KB

english, 2009

3

The Dewar–Chatt–Duncanson model reversed — Bonding analysis of group-10 complexes [(PMe 3 ) 2 M–EX 3 ] (M = Ni, Pd, Pt; E = B, Al, Ga, In, Tl; X = H, F, Cl, Br, I)

Goedecke, Catharina, Hillebrecht, Pierre, Uhlemann, Till, Haunschild, Robin, Frenking, Gernot

Journal:

Canadian Journal of Chemistry

Year:

2009

Language:

english

File:

PDF, 1.03 MB

english, 2009

4

Catalyzed β scission of a carbenium ion III — Scission observed in ab initio molecular dynamics simulations

Berner, Greg M., East, Allan L. L.

Journal:

Canadian Journal of Chemistry

Year:

2009

Language:

english

File:

PDF, 482 KB

english, 2009

5

Experimental and theoretical investigations of selenium nuclear magnetic shielding tensors in Se–N heterocycles

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.

Journal:

Canadian Journal of Chemistry

Year:

2009

File:

PDF, 1.53 MB

2009

6

The analog of Koopmans’ theorem for virtual Kohn–Sham orbital energies

Gritsenko, Oleg, Baerends, Evert Jan

Journal:

Canadian Journal of Chemistry

Year:

2009

Language:

english

File:

PDF, 151 KB

english, 2009

7

Validation of broken-symmetry density functional methods for the calculation of electron paramagnetic resonance parameters of dinuclear mixed-valence Mn IV Mn III complexes

Schinzel, Sandra, Kaupp, Martin

Journal:

Canadian Journal of Chemistry

Year:

2009

File:

PDF, 1.26 MB

2009

8

Comprehensive study of some well-known molecular numerical integration methods

El-Sherbiny, Aisha, Poirier, Raymond A.

Journal:

Canadian Journal of Chemistry

Year:

2009

Language:

english

File:

PDF, 117 KB

english, 2009

9

Jones and magnetoelectric birefringence of pure substances — A computational study

Rizzo, Antonio, Shcherbin, Dmitry, Ruud, Kenneth

Journal:

Canadian Journal of Chemistry

Year:

2009

Language:

english

File:

PDF, 309 KB

english, 2009

10

Tests of an exact-exchange-based density-functional theory on transition-metal complexes

Johnson, Erin R., Becke, Axel D.

Journal:

Canadian Journal of Chemistry

Year:

2009

Language:

english

File:

PDF, 77 KB

english, 2009

11

A DFT/MM analysis of the effect of ligand substituents on asymmetric hydrogenation catalyzed by rhodium complexes with phosphine–phosphinite ligands

Donald, Steven M. A., Vidal-Ferran, Anton, Maseras, Feliu

Journal:

Canadian Journal of Chemistry

Year:

2009

Language:

english

File:

PDF, 399 KB

english, 2009

12

Neptunium(VII) in high-ionic-strength alkaline solutions — [NpO 2 (OH) 4 ] 1– or [NpO 4 (OH) 2 ] 3– ?

Wren, John E. C., Schreckenbach, Georg

Journal:

Canadian Journal of Chemistry

Year:

2009

Language:

english

File:

PDF, 172 KB

english, 2009

13

Density functional theory analyses of bis(bipyridine)ruthenium noninnocent quinonoid and thiolosulfinato complexes containing ligands formally in the semiquinone oxidation state

Journal:

Canadian Journal of Chemistry

Year:

2009

Language:

english

File:

PDF, 509 KB

english, 2009

14

DFT studies of complexes between ethylenediamine tetraacetate and alkali and alkaline earth cations

Gajewski, Melissa, Klobukowski, Mariusz

Journal:

Canadian Journal of Chemistry

Year:

2009

Language:

english

File:

PDF, 452 KB

english, 2009

15

Exact exchange-correlation potentials in spin-density functional theory and their discontinuities at unit electron number

Perdew, John P., Sagvolden, Espen

Journal:

Canadian Journal of Chemistry

Year:

2009

File:

PDF, 280 KB

2009

16

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

Ruiz-Morales, Yosadara

Journal:

Canadian Journal of Chemistry

Year:

2009

File:

PDF, 176 KB

2009

17

Mechanistic insight into the selective trans-1,4-polymerization of butadiene by terpyridine–iron(II) complexes — A computational study

Journal:

Canadian Journal of Chemistry

Year:

2009

Language:

english

File:

PDF, 941 KB

english, 2009

18

Theoretical prediction of O–H, Si–H, and Si–C σ-bond activation reactions by titanium(IV)–imido complex

Ochi, Noriaki, Nakao, Yoshihide, Sato, Hirofumi, Sakaki, Shigeyoshi

Journal:

Canadian Journal of Chemistry

Year:

2009

Language:

english

File:

PDF, 1.31 MB

english, 2009

19

Carbon–hydrogen vs. carbon–halogen oxidative addition of chlorobenzene to a cationic iridium(I) system — A density functional theory study

Wu, Hong, Hall, Michael B.

Journal:

Canadian Journal of Chemistry

Year:

2009

Language:

english

File:

PDF, 1.52 MB

english, 2009

20

Finite-temperature effects in enzymatic reactions — Insights from QM/MM free-energy simulations

Senn, Hans Martin, Kästner, Johannes, Breidung, Jürgen, Thiel, Walter

Journal:

Canadian Journal of Chemistry

Year:

2009

Language:

english

File:

PDF, 1.04 MB

english, 2009

21

Out of one, many — Using moment expansions of the virial relation to deduce universal density functionals from a single system

Ayers, Paul W., Rodriguez, Juan I.

Journal:

Canadian Journal of Chemistry

Year:

2009

Language:

english

File:

PDF, 104 KB

english, 2009

22

A quantum mechanical approach to ligand binding — Calculation of ligand–protein binding affinities for stromelysin-1 (MMP-3) inhibitors

Li, Jian, Reynolds, Charles. H.

Journal:

Canadian Journal of Chemistry

Year:

2009

Language:

english

File:

PDF, 504 KB

english, 2009

23

Explorations of many-body relativistic wave equations within a one-dimensional model

Nooijen, Marcel

Journal:

Canadian Journal of Chemistry

Year:

2009

Language:

english

File:

PDF, 220 KB

english, 2009

24

Kohn–Sham DFT and ligand-field theory — Is there a synergy?

Schäffer, Claus E., Bendix, Jesper

Journal:

Canadian Journal of Chemistry

Year:

2009

Language:

english

File:

PDF, 140 KB

english, 2009

25

Towards a computational treatment of polyoxometalates in solution using QM methods and explicit solvent molecules

Miró, Pere, Poblet, Josep M., Ávalos, Josep Bonet, Bo, Carles

Journal:

Canadian Journal of Chemistry

Year:

2009

Language:

english

File:

PDF, 397 KB

english, 2009

26

Mechanism of dihydride formation and hydrogen/deuterium exchange in a cationic iridium(III) complex

Cavallo, Luigi, Nolan, Steven P., Jacobsen, Heiko

Journal:

Canadian Journal of Chemistry

Year:

2009

Language:

english

File:

PDF, 494 KB

english, 2009

27

Non-empirical derivation of the parameter in the B88 exchange functional

Elliott, Peter, Burke, Kieron

Journal:

Canadian Journal of Chemistry

Year:

2009

Language:

english

File:

PDF, 210 KB

english, 2009

28

Bis(cyclopentadienyl)dihydrido Mo and W complexes as Lewis bases — A computational study about their adducts with BX 3 (X = F, Cl) and Al(CH 3 ) 3

Amati, Mario, Lelj, Francesco

Journal:

Canadian Journal of Chemistry

Year:

2009

Language:

english

File:

PDF, 1.09 MB

english, 2009

29

A comparative study on the LDA + U and hybrid functional methods on the description of the electronic structure of YTiO 3 under high pressure

Song, Z., Yang, J. J., Tse, J. S.

Journal:

Canadian Journal of Chemistry

Year:

2009

Language:

english

File:

PDF, 579 KB

english, 2009

30

Structural analysis of phosphatidyl choline lipids and glycerol precursors

Goursot, Annick, Mineva, Tzonka, Krishnamurty, Sailaja, Salahub, Dennis R.

Journal:

Canadian Journal of Chemistry

Year:

2009

Language:

english

File:

PDF, 357 KB

english, 2009

31

The flattening phase transition in systems of trapped ions

Closson, Taunia L. L., Roussel, Marc R.

Journal:

Canadian Journal of Chemistry

Year:

2009

Language:

english

File:

PDF, 208 KB

english, 2009

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