Works matching IS 00084042 AND DT 2009 AND VI 87 AND IP 7

Results: 38

Nonlinear time-dependent density functional theory studies of the ionization of CO2 by ultrashort intense laser pulses1.
Published in:
Canadian Journal of Chemistry, 2009, v. 87, n. 7, p. 1081, doi. 10.1139/V09-074
By:
- Fowe, Emmanuel Penka;
- Bandrauk, André Dieter
Publication type:
Article
An investigation of (C5H5)Fe(C5H4–C(OBF3)–CH3)1,2.
Published in:
Canadian Journal of Chemistry, 2009, v. 87, n. 7, p. 1055, doi. 10.1139/V09-075
By:
- Ogini, Francis O.;
- Elder, Philip J. W.;
- Britten, James F.;
- Vargas-Baca, Ignacio
Publication type:
Article
A solid-state 31P NMR study of 1:1 silver–triphenylphosphine complexes — Interpretation of 1J(107,109Ag,31P) values1,2.
Published in:
Canadian Journal of Chemistry, 2009, v. 87, n. 7, p. 1090, doi. 10.1139/V09-076
By:
- Fu Chen;
- Se-Woung Oh;
- Wasylishen, Roderick E.
Publication type:
Article
Computational design of ruthenium hydride olefin-hydrogenation catalysts containing hemilabile ligands1,2.
Published in:
Canadian Journal of Chemistry, 2009, v. 87, n. 7, p. 1030, doi. 10.1139/V09-077
By:
- Rowley, Christopher N.;
- Woo, Tom K.
Publication type:
Article
Tribute.
Published in:
Canadian Journal of Chemistry, 2009, v. 87, n. 7, p. xi, doi. 10.1139/v09-901
By:
- Rauk, Arvi
Publication type:
Article
Tribute.
Published in:
Canadian Journal of Chemistry, 2009, v. 87, n. 7, p. xv, doi. 10.1139/v09-902
By:
- Jacobsen, Heiko;
- Woo, Tom
Publication type:
Article
Hommage.
Published in:
Canadian Journal of Chemistry, 2009, v. 87, n. 7, p. xiii, doi. 10.1139/v09-903
By:
- Rauk, Arvi
Publication type:
Article
Hommage.
Published in:
Canadian Journal of Chemistry, 2009, v. 87, n. 7, p. xvii, doi. 10.1139/v09-904
By:
- Jacobsen, Heiko;
- Woo, Tom
Publication type:
Article
Combined tight-binding/DFT investigation of the electronic structure of triimine-platinum(II)/TCNQ extended stacks1,2.
Published in:
Canadian Journal of Chemistry, 2009, v. 87, n. 7, p. 775, doi. 10.1139/V08-175
By:
- Rabaâ, Hassan;
- Cundari, Thomas R.;
- Omary, Mohammad A.
Publication type:
Article
Structure and stability of aquotetrafluorouranyl(VI) in the solid state — Density functional study of [UO2F4(H2O)][NMe4]2·2H2O1,2.
Published in:
Canadian Journal of Chemistry, 2009, v. 87, n. 7, p. 818, doi. 10.1139/V08-182
By:
- Bühl, Michael
Publication type:
Article
Moshinsky atom and density functional theory — A phase space view1.
Published in:
Canadian Journal of Chemistry, 2009, v. 87, n. 7, p. 784, doi. 10.1139/V09-002
By:
- Dahl, Jens Peder
Publication type:
Article
An implementation of the conductor-like screening model of solvation within the Amsterdam density functional package — Part II. COSMO for real solvents1.
Published in:
Canadian Journal of Chemistry, 2009, v. 87, n. 7, p. 790, doi. 10.1139/V09-008
By:
- Pye, Cory C.;
- Ziegler, Tom;
- Van Lenthe, Erik;
- Louwen, Jaap N.
Publication type:
Article
Bond activation by group-11 transition-metal cations1.
Published in:
Canadian Journal of Chemistry, 2009, v. 87, n. 7, p. 806, doi. 10.1139/V09-009
By:
- De Jong, G. Theodoor;
- Bickelhaupt, F. Matthias
Publication type:
Article
Pd/X group interchange in the [Pd(Br)(PH3)(C6H5)(C6H5X)] system — Theoretical insights from the isolobal analogy perspective1.
Published in:
Canadian Journal of Chemistry, 2009, v. 87, n. 7, p. 838, doi. 10.1139/V09-010
By:
- Dedieu, Alain;
- Mota, Antonio J.
Publication type:
Article
Bonding analysis for sterically uncongested simple aurocarbons CnAum1.
Published in:
Canadian Journal of Chemistry, 2009, v. 87, n. 7, p. 798, doi. 10.1139/V09-013
By:
- Zaleski-Ejgierd, Patryk;
- Pyykkö, Pekka
Publication type:
Article
The application of the ONIOM hybrid method to the cycloaddition reactions of bromo-substituted 2(H)-pyran-2-ones1.
Published in:
Canadian Journal of Chemistry, 2009, v. 87, n. 7, p. 872, doi. 10.1139/V09-027
By:
- Larkin, Susan M.;
- Vreven, Thom;
- Bearpark, Michael J.;
- Morokuma, Keiji
Publication type:
Article
Theoretical investigation of CO adsorption on Rhn (n = 3–13) clusters1.
Published in:
Canadian Journal of Chemistry, 2009, v. 87, n. 7, p. 824, doi. 10.1139/V09-015
By:
- Shetty, Sharan;
- Strych, Sebastian;
- Jansen, A. P. J.;
- Van Santen, Rutger A.
Publication type:
Article
Ethene trimerization at CrI/CrIII — A density functional theory (DFT) study1.
Published in:
Canadian Journal of Chemistry, 2009, v. 87, n. 7, p. 832, doi. 10.1139/V09-022
By:
- Budzelaar, Peter H. M.
Publication type:
Article
Glycosidic bond cleavage in deoxynucleotides — A density functional study1.
Published in:
Canadian Journal of Chemistry, 2009, v. 87, n. 7, p. 850, doi. 10.1139/V09-024
By:
- Millen, Andrea L.;
- Wetmore, Stacey D.
Publication type:
Article
An improved neural network method for solving the Schrödinger equation1.
Published in:
Canadian Journal of Chemistry, 2009, v. 87, n. 7, p. 864, doi. 10.1139/V09-025
By:
- Manzhos, Sergei;
- Carrington Jr., Tucker
Publication type:
Article
The nuclear quadrupole moment of 69Ga and 115In1.
Published in:
Canadian Journal of Chemistry, 2009, v. 87, n. 7, p. 802, doi. 10.1139/V09-017
By:
- Yakobi, Hana;
- Eliav, Ephraim;
- Kaldor, Uzi
Publication type:
Article
Energetics of naphthynes — Performance of reduced multi-reference coupled-cluster methods for diradicals1.
Published in:
Canadian Journal of Chemistry, 2009, v. 87, n. 7, p. 917, doi. 10.1139/V09-029
By:
- Xiangzhu Li;
- Paldus, Josef
Publication type:
Article
Organoplatinum(IV) complexes with functional alkyl groups and their use in supramolecular chemistry1.
Published in:
Canadian Journal of Chemistry, 2009, v. 87, n. 7, p. 904, doi. 10.1139/V09-031
By:
- Au, Richard H. W.;
- Findlay-Shirras, Lisa J.;
- Woody, Neil M.;
- Jennings, Michael C.;
- Puddephatt, Richard J.
Publication type:
Article
Mechanisms for anionic butadiene polymerization with alkyl lithium species1.
Published in:
Canadian Journal of Chemistry, 2009, v. 87, n. 7, p. 891, doi. 10.1139/V09-032
By:
- Margl, Peter
Publication type:
Article
Homolytic bond-dissociation enthalpies of tin bonds and tin–ligand bond strengths — A computational study1.
Published in:
Canadian Journal of Chemistry, 2009, v. 87, n. 7, p. 974, doi. 10.1139/V09-033
By:
- Whittleton, Sarah R.;
- Boyd, Russell J.;
- Grindley, T. Bruce
Publication type:
Article
The affinity of HGGG, GHGG, GGHG, and GGGH peptides for copper(II) and the structures of their complexes — An ab initio study1.
Published in:
Canadian Journal of Chemistry, 2009, v. 87, n. 7, p. 942, doi. 10.1139/V09-034
By:
- Barry, Stephen D.;
- Rickard, Gail A.;
- Pushie, M. Jake;
- Rauk, Arvi
Publication type:
Article
Chemical bonding and aromaticity in metalloporphyrins1,2.
Published in:
Canadian Journal of Chemistry, 2009, v. 87, n. 7, p. 1063, doi. 10.1139/V09-037
By:
- Feixas, Ferran;
- Solà, Miquel;
- Swart, Marcel
Publication type:
Article
Relativistic hybrid density functional calculations of indirect nuclear spin–spin coupling tensors — Comparison with experiment for diatomic alkali metal halides1,2.
Published in:
Canadian Journal of Chemistry, 2009, v. 87, n. 7, p. 927, doi. 10.1139/V09-040
By:
- Bryce, David L.;
- Autschbach, Jochen
Publication type:
Article
Mapping approach for quantum-classical time correlation functions1.
Published in:
Canadian Journal of Chemistry, 2009, v. 87, n. 7, p. 880, doi. 10.1139/V09-041
By:
- Nassimi, Ali;
- Kapral, Raymond
Publication type:
Article
1H chemical shifts in nonaxial, paramagnetic chromium(III) complexes — Application of novel pNMR shift theory1.
Published in:
Canadian Journal of Chemistry, 2009, v. 87, n. 7, p. 954, doi. 10.1139/V09-045
By:
- Liimatainen, Helmi;
- Pennanen, Teemu O.;
- Vaara, Juha
Publication type:
Article
Hetero-Diels–Alder reactions involving Fe(CO)3-coordinated dienal and formyltrimethylenemethane catalyzed by Lewis acids — A theoretical study1.
Published in:
Canadian Journal of Chemistry, 2009, v. 87, n. 7, p. 1074, doi. 10.1139/V09-046
By:
- Acosta-Silva, Carles;
- González-Blanco, Òscar;
- Branchadell, Vicenç
Publication type:
Article
The response of extended systems to electrostatic fields1.
Published in:
Canadian Journal of Chemistry, 2009, v. 87, n. 7, p. 984, doi. 10.1139/V09-058
By:
- Springborg, Michael;
- Kirtman, Bernard
Publication type:
Article
Localized-orbital locator (LOL) profiles of transition-metal hydride and dihydrogen complexes1,2.
Published in:
Canadian Journal of Chemistry, 2009, v. 87, n. 7, p. 965, doi. 10.1139/V09-060
By:
- Jacobsen, Heiko
Publication type:
Article
Spin–orbit ab initio investigation of the UV photoinduced bond cleavage in iodotrimethylstannane1.
Published in:
Canadian Journal of Chemistry, 2009, v. 87, n. 7, p. 1006, doi. 10.1139/V09-064
By:
- Amor, N. Ben;
- Daniel, C.
Publication type:
Article
Competition between mixing and segregation in bimetallic AgnRbn clusters (n = 2–10)1,2.
Published in:
Canadian Journal of Chemistry, 2009, v. 87, n. 7, p. 1013, doi. 10.1139/V09-065
By:
- Fournier, René;
- Zamiruddin, Shaima;
- Min Zhang
Publication type:
Article
A time-dependent density functional theory (TDDFT) interpretation of the optical spectra of zinc phthalocyanine π-cation and π-anion radicals1.
Published in:
Canadian Journal of Chemistry, 2009, v. 87, n. 7, p. 994, doi. 10.1139/V09-066
By:
- Rosa, Angela;
- Ricciardi, Giampaolo
Publication type:
Article
Binding of polar monomers in the complexes with organometallic ethylene polymerization catalysts — Natural orbitals for chemical valence and energy decomposition analysis1.
Published in:
Canadian Journal of Chemistry, 2009, v. 87, n. 7, p. 1039, doi. 10.1139/V09-072
By:
- Srebro, Monika;
- Mitoraj, Mariusz;
- Michalak, Artur
Publication type:
Article
Ab initio electronic structure and direct dynamics simulations of CH3OCl1.
Published in:
Canadian Journal of Chemistry, 2009, v. 87, n. 7, p. 1022, doi. 10.1139/V09-073
By:
- Wong, Stephanie Y. Y.;
- Roy, Pierre-Nicholas;
- Brown, Alex
Publication type:
Article

Works matching IS 00084042 AND DT 2009 AND VI 87 AND IP 7

Nonlinear time-dependent density functional theory studies of the ionization of CO<sub>2</sub> by ultrashort intense laser pulses<sup>1</sup>.

An investigation of (C<sub>5</sub>H<sub>5</sub>)Fe(C<sub>5</sub>H<sub>4</sub>–C(OBF<sub>3</sub>)–CH<sub>3</sub>)<sup>1</sup><sup>,</sup><sup>2</sup>.

A solid-state <sup>31</sup>P NMR study of 1:1 silver–triphenylphosphine complexes — Interpretation of <sup>1</sup>J(<sup>107,109</sup>Ag,<sup>31</sup>P) values<sup>1</sup><sup>,</sup><sup>2</sup>.

Computational design of ruthenium hydride olefin-hydrogenation catalysts containing hemilabile ligands<sup>1</sup><sup>,</sup><sup>2</sup>.

Tribute.

Tribute.

Hommage.

Hommage.

Combined tight-binding/DFT investigation of the electronic structure of triimine-platinum(II)/TCNQ extended stacks<sup>1</sup><sup>,</sup><sup>2</sup>.

Structure and stability of aquotetrafluorouranyl(VI) in the solid state — Density functional study of [UO<sub>2</sub>F<sub>4</sub>(H<sub>2</sub>O)][NMe<sub>4</sub>]<sub>2</sub>·2H<sub>2</sub>O<sup>1</sup><sup>,</sup><sup>2</sup>.

Moshinsky atom and density functional theory — A phase space view<sup>1</sup>.

An implementation of the conductor-like screening model of solvation within the Amsterdam density functional package — Part II. COSMO for real solvents<sup>1</sup>.

Bond activation by group-11 transition-metal cations<sup>1</sup>.

Pd/X group interchange in the [Pd(Br)(PH<sub>3</sub>)(C<sub>6</sub>H<sub>5</sub>)(C<sub>6</sub>H<sub>5</sub>X)] system — Theoretical insights from the isolobal analogy perspective<sup>1</sup>.

Bonding analysis for sterically uncongested simple aurocarbons C<sub>n</sub>Au<sub>m</sub><sup>1</sup>.

The application of the ONIOM hybrid method to the cycloaddition reactions of bromo-substituted 2(H)-pyran-2-ones<sup>1</sup>.

Theoretical investigation of CO adsorption on Rh<sub>n</sub> (n = 3–13) clusters<sup>1</sup>.

Ethene trimerization at Cr<sup>I</sup>/Cr<sup>III</sup> — A density functional theory (DFT) study<sup>1</sup>.

Glycosidic bond cleavage in deoxynucleotides — A density functional study<sup>1</sup>.

An improved neural network method for solving the Schrödinger equation<sup>1</sup>.

The nuclear quadrupole moment of <sup>69</sup>Ga and <sup>115</sup>In<sup>1</sup>.

Energetics of naphthynes — Performance of reduced multi-reference coupled-cluster methods for diradicals<sup>1</sup>.

Organoplatinum(IV) complexes with functional alkyl groups and their use in supramolecular chemistry<sup>1</sup>.

Mechanisms for anionic butadiene polymerization with alkyl lithium species<sup>1</sup>.

Homolytic bond-dissociation enthalpies of tin bonds and tin–ligand bond strengths — A computational study<sup>1</sup>.

The affinity of HGGG, GHGG, GGHG, and GGGH peptides for copper(II) and the structures of their complexes — An ab initio study<sup>1</sup>.

Chemical bonding and aromaticity in metalloporphyrins<sup>1</sup><sup>,</sup><sup>2</sup>.

Relativistic hybrid density functional calculations of indirect nuclear spin–spin coupling tensors — Comparison with experiment for diatomic alkali metal halides<sup>1</sup><sup>,</sup><sup>2</sup>.

Mapping approach for quantum-classical time correlation functions<sup>1</sup>.

<sup>1</sup>H chemical shifts in nonaxial, paramagnetic chromium(III) complexes — Application of novel pNMR shift theory<sup>1</sup>.

Hetero-Diels–Alder reactions involving Fe(CO)<sub>3</sub>-coordinated dienal and formyltrimethylenemethane catalyzed by Lewis acids — A theoretical study<sup>1</sup>.

The response of extended systems to electrostatic fields<sup>1</sup>.

Localized-orbital locator (LOL) profiles of transition-metal hydride and dihydrogen complexes<sup>1</sup><sup>,</sup><sup>2</sup>.

Spin–orbit ab initio investigation of the UV photoinduced bond cleavage in iodotrimethylstannane<sup>1</sup>.

Competition between mixing and segregation in bimetallic Ag<sub>n</sub>Rb<sub>n</sub> clusters (n = 2–10)<sup>1</sup><sup>,</sup><sup>2</sup>.

A time-dependent density functional theory (TDDFT) interpretation of the optical spectra of zinc phthalocyanine π-cation and π-anion radicals<sup>1</sup>.

Binding of polar monomers in the complexes with organometallic ethylene polymerization catalysts — Natural orbitals for chemical valence and energy decomposition analysis<sup>1</sup>.

Ab initio electronic structure and direct dynamics simulations of CH<sub>3</sub>OCl<sup>1</sup>.