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

Results: 38

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

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

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

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

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

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

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

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

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

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 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

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

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

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

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

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>.

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

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

Tribute.

Tribute.

Hommage.

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>.

Hommage.

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>.

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>.

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>.

The nuclear quadrupole moment of <sup>69</sup>Ga and <sup>115</sup>In<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 application of the ONIOM hybrid method to the cycloaddition reactions of bromo-substituted 2(H)-pyran-2-ones<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>.

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

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