Theoretical prediction of O–H, Si–H, and Si–C σ-bond activation reactions by titanium(IV)–imido complex.
- Published in:
- Canadian Journal of Chemistry, 2009, v. 87, n. 10, p. 1415, doi. 10.1139/V09-113
- By:
- Publication type:
- Article
Works matching IS 00084042 AND DT 2009 AND VI 87 AND IP 10
Results: 31
1
2
The flattening phase transition in systems of trapped ions.
- Published in:
- Canadian Journal of Chemistry, 2009, v. 87, n. 10, p. 1425, doi. 10.1139/V09-116
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- Publication type:
- Article
3
Explorations of many-body relativistic wave equations within a one-dimensional model.
- Published in:
- Canadian Journal of Chemistry, 2009, v. 87, n. 10, p. 1499, doi. 10.1139/V09-119
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- Publication type:
- Article
4
A comparative study on the LDA + U and hybrid functional methods on the description of the electronic structure of YTiO<sub>3</sub> under high pressure.
- Published in:
- Canadian Journal of Chemistry, 2009, v. 87, n. 10, p. 1374, doi. 10.1139/V09-124
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- Publication type:
- Article
5
A quantum mechanical approach to ligand binding — Calculation of ligand–protein binding affinities for stromelysin-1 (MMP-3) inhibitors.
- Published in:
- Canadian Journal of Chemistry, 2009, v. 87, n. 10, p. 1480, doi. 10.1139/V09-129
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- Publication type:
- Article
6
A DFT/MM analysis of the effect of ligand substituents on asymmetric hydrogenation catalyzed by rhodium complexes with phosphine–phosphinite ligands.
- Published in:
- Canadian Journal of Chemistry, 2009, v. 87, n. 10, p. 1273, doi. 10.1139/V09-051
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- Publication type:
- Article
7
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.
- Published in:
- Canadian Journal of Chemistry, 2009, v. 87, n. 10, p. 1280, doi. 10.1139/V09-052
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- Publication type:
- Article
8
Structural analysis of phosphatidyl choline lipids and glycerol precursors.
- Published in:
- Canadian Journal of Chemistry, 2009, v. 87, n. 10, p. 1261, doi. 10.1139/V09-056
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- Publication type:
- Article
9
Exact exchange-correlation potentials in spin-density functional theory and their discontinuities at unit electron number.
- Published in:
- Canadian Journal of Chemistry, 2009, v. 87, n. 10, p. 1268, doi. 10.1139/V09-057
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- Publication type:
- Article
10
Towards a computational treatment of polyoxometalates in solution using QM methods and explicit solvent molecules.
- Published in:
- Canadian Journal of Chemistry, 2009, v. 87, n. 10, p. 1296, doi. 10.1139/V09-059
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- Publication type:
- Article
11
Kohn–Sham DFT and ligand-field theory — Is there a synergy?
- Published in:
- Canadian Journal of Chemistry, 2009, v. 87, n. 10, p. 1302, doi. 10.1139/V09-061
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- Publication type:
- Article
12
Jones and magnetoelectric birefringence of pure substances — A computational study.
- Published in:
- Canadian Journal of Chemistry, 2009, v. 87, n. 10, p. 1352, doi. 10.1139/V09-087
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- Publication type:
- Article
13
The analog of Koopmans’ theorem for virtual Kohn–Sham orbital energies.
- Published in:
- Canadian Journal of Chemistry, 2009, v. 87, n. 10, p. 1383, doi. 10.1139/V09-088
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- Publication type:
- Article
14
NMR line shapes from AB spin systems in solids — The role of antisymmetric spin–spin coupling.
- Published in:
- Canadian Journal of Chemistry, 2009, v. 87, n. 10, p. 1338, doi. 10.1139/V09-089
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- Publication type:
- Article
15
Comprehensive study of some well-known molecular numerical integration methods.
- Published in:
- Canadian Journal of Chemistry, 2009, v. 87, n. 10, p. 1313, doi. 10.1139/V09-090
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- Publication type:
- Article
16
Mechanism of dihydride formation and hydrogen/deuterium exchange in a cationic iridium(III) complex.
- Published in:
- Canadian Journal of Chemistry, 2009, v. 87, n. 10, p. 1362, doi. 10.1139/V09-091
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- Publication type:
- Article
17
Finite-temperature effects in enzymatic reactions — Insights from QM/MM free-energy simulations.
- Published in:
- Canadian Journal of Chemistry, 2009, v. 87, n. 10, p. 1322, doi. 10.1139/V09-092
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- Publication type:
- Article
18
DFT studies of complexes between ethylenediamine tetraacetate and alkali and alkaline earth cations.
- Published in:
- Canadian Journal of Chemistry, 2009, v. 87, n. 10, p. 1492, doi. 10.1139/V09-093
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- Publication type:
- Article
19
Validation of broken-symmetry density functional methods for the calculation of electron paramagnetic resonance parameters of dinuclear mixed-valence Mn<sup>IV</sup>Mn<sup>III</sup> complexes.
- Published in:
- Canadian Journal of Chemistry, 2009, v. 87, n. 10, p. 1521, doi. 10.1139/V09-094
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- Publication type:
- Article
20
Non-empirical derivation of the parameter in the B88 exchange functional.
- Published in:
- Canadian Journal of Chemistry, 2009, v. 87, n. 10, p. 1485, doi. 10.1139/V09-095
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- Publication type:
- Article
21
Density functional theory analyses of bis(bipyridine)ruthenium noninnocent quinonoid and thiolosulfinato complexes containing ligands formally in the semiquinone oxidation state.
- Published in:
- Canadian Journal of Chemistry, 2009, v. 87, n. 10, p. 1451, doi. 10.1139/V09-096
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- Publication type:
- Article
22
Neptunium(VII) in high-ionic-strength alkaline solutions — [NpO<sub>2</sub>(OH)<sub>4</sub>]<sup>1–</sup> or [NpO<sub>4</sub>(OH)<sub>2</sub>]<sup>3–</sup>?
- Published in:
- Canadian Journal of Chemistry, 2009, v. 87, n. 10, p. 1436, doi. 10.1139/V09-097
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- Publication type:
- Article
23
The Dewar–Chatt–Duncanson model reversed — Bonding analysis of group-10 complexes [(PMe<sub>3</sub>)<sub>2</sub>M–EX<sub>3</sub>] (M = Ni, Pd, Pt; E = B, Al, Ga, In, Tl; X = H, F, Cl, Br, I).
- Published in:
- Canadian Journal of Chemistry, 2009, v. 87, n. 10, p. 1470, doi. 10.1139/V09-099
- By:
- Publication type:
- Article
24
Experimental and theoretical investigations of selenium nuclear magnetic shielding tensors in Se–N heterocycles.
- Published in:
- Canadian Journal of Chemistry, 2009, v. 87, n. 10, p. 1546, doi. 10.1139/V09-100
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- Publication type:
- Article
25
Mechanistic insight into the selective trans-1,4-polymerization of butadiene by terpyridine–iron(II) complexes — A computational study.
- Published in:
- Canadian Journal of Chemistry, 2009, v. 87, n. 10, p. 1392, doi. 10.1139/V09-101
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- Publication type:
- Article
26
Tests of an exact-exchange-based density-functional theory on transition-metal complexes.
- Published in:
- Canadian Journal of Chemistry, 2009, v. 87, n. 10, p. 1369, doi. 10.1139/V09-102
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- Publication type:
- Article
27
Bis(cyclopentadienyl)dihydrido Mo and W complexes as Lewis bases — A computational study about their adducts with BX<sub>3</sub> (X = F, Cl) and Al(CH<sub>3</sub>)<sub>3</sub>.
- Published in:
- Canadian Journal of Chemistry, 2009, v. 87, n. 10, p. 1406, doi. 10.1139/V09-103
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- Publication type:
- Article
28
Charge density reconstitution from approximate exchange-correlation holes.
- Published in:
- Canadian Journal of Chemistry, 2009, v. 87, n. 10, p. 1444, doi. 10.1139/V09-104
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- Publication type:
- Article
29
Carbon–hydrogen vs. carbon–halogen oxidative addition of chlorobenzene to a cationic iridium(I) system — A density functional theory study.
- Published in:
- Canadian Journal of Chemistry, 2009, v. 87, n. 10, p. 1460, doi. 10.1139/V09-105
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- Publication type:
- Article
30
Out of one, many — Using moment expansions of the virial relation to deduce universal density functionals from a single system.
- Published in:
- Canadian Journal of Chemistry, 2009, v. 87, n. 10, p. 1540, doi. 10.1139/V09-107
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- Publication type:
- Article
31
Catalyzed β scission of a carbenium ion III — Scission observed in ab initio molecular dynamics simulations.
- Published in:
- Canadian Journal of Chemistry, 2009, v. 87, n. 10, p. 1512, doi. 10.1139/V09-110
- By:
- Publication type:
- Article