Works matching IS 00084042 AND DT 2010 AND VI 88 AND IP 8

Results: 23

A computational study of methanol-to-hydrocarbon conversion -- Towards the design of a low-barrier process.

Published in:

Canadian Journal of Chemistry, 2010, v. 88, n. 8, p. 866, doi. 10.1139/V10-043

By:

Bun Chan;
Radom, Leo

Publication type:

Article

Regaining the Woodward-Hoffmann rules for chelotropic reactions via conceptual DFT.

Published in:

Canadian Journal of Chemistry, 2010, v. 88, n. 8, p. 858, doi. 10.1139/V10-049

By:

Jaque, Pablo;
Correa, José V.;
De Proft, Frank;
Toro-Labbé, Alejandro;
Geerlings, Paul

Publication type:

Article

Theoretical analysis of the (HNO)2, (HNO…HNS), and (HNS)2 dimers -- A case of red and blue shifts of N-H stretching frequency.

Published in:

Canadian Journal of Chemistry, 2010, v. 88, n. 8, p. 849, doi. 10.1139/V10-048

By:

Nguyen Tien Trung;
Tran Tranh Hue;
Minh Tho Nguyen

Publication type:

Article

Nonequilibrium solvent effects in reaction kinetics -- Steady-state solutions for the Agmon-Hopfield two-dimensional stochastic model.

Published in:

Canadian Journal of Chemistry, 2010, v. 88, n. 8, p. 839, doi. 10.1139/V10-045

By:

Dance, Paul;
Edwards, Essex;
Asano, Tsutomo;
Basilevsky, Michael V.;
Weinberg, Noham

Publication type:

Article

Concerning the conformational preferences of the 2-cyano derivatives of oxane, thiane, and selenane.

Published in:

Canadian Journal of Chemistry, 2010, v. 88, n. 8, p. 831, doi. 10.1139/V10-035

By:

Benn, Michael H.;
Yan Yan Huang;
Johannsen, Frank;
O'Reilly, Michael;
Parvez, Masood;
Rauk, Arvi;
Sorensen, Ted

Publication type:

Article

The assessment of density functionals for DNA-protein stacked and T-shaped complexes.

Published in:

Canadian Journal of Chemistry, 2010, v. 88, n. 8, p. 815, doi. 10.1139/V10-046

By:

Rutledge, Lesley R.;
Wetmore, Stacey D.

Publication type:

Article

A DFT study on the catalytic mechanism of UDP-glucose dehydrogenase.

Published in:

Canadian Journal of Chemistry, 2010, v. 88, n. 8, p. 804, doi. 10.1139/V10-044

By:

WenJuan Huang;
Llano, Jorge;
Gauld, James W.

Publication type:

Article

Prototypical arsine-triel adducts (R3AsEX3 for E = B, AI, and Ga).

Published in:

Canadian Journal of Chemistry, 2010, v. 88, n. 8, p. 797, doi. 10.1139/V10-029

By:

Conrad, Eamonn;
Pickup, Janet;
Burford, Neil;
McDonald, Robert;
Ferguson, Michael J.

Publication type:

Article

Density functional theory study on the electron spectra of naphthalene and azulene vapours.

Published in:

Canadian Journal of Chemistry, 2010, v. 88, n. 8, p. 787, doi. 10.1139/V10-041

By:

Chong, Delano P.

Publication type:

Article

Theoretical study of the rovibrational spectrum of He2-OCS.

Published in:

Canadian Journal of Chemistry, 2010, v. 88, n. 8, p. 779, doi. 10.1139/V10-030

By:

Xiao-Gang Wang;
Carrington Jr., Tucker

Publication type:

Article

Ab initio calculations on C6H6… (HF)n clusters -- X-H… π hydrogen bond.

Published in:

Canadian Journal of Chemistry, 2010, v. 88, n. 8, p. 769, doi. 10.1139/V10-031

By:

Grabowski, Sławomir J.;
Ugalde, Jesus M.

Publication type:

Article

Serine-Ca2+ versus serine-Cu2+ complexes -- A theoretical perspective.

Published in:

Canadian Journal of Chemistry, 2010, v. 88, n. 8, p. 759, doi. 10.1139/V10-038

By:

Lamsabhi, Al Mokhtar;
Mó, Otilia;
Yáñez, Manuel

Publication type:

Article

Diagnostics of molecular orbital quality.

Published in:

Canadian Journal of Chemistry, 2010, v. 88, n. 8, p. 754, doi. 10.1139/V10-039

By:

Jia Deng;
Gilbert, Andrew T. B.;
Gill, Peter M. W.

Publication type:

Article

Homoselenocysteine -- An oxygen or selenium acid in the gas phase?

Published in:

Canadian Journal of Chemistry, 2010, v. 88, n. 8, p. 744, doi. 10.1139/V10-034

By:

Hurtado, Marcela;
Mó, Otilla;
Yáñez, Manuel

Publication type:

Article

Microsolvation of the formic acid dimer -- (HCOOH)2(H2O)n clusters with n = 1 5.

Published in:

Canadian Journal of Chemistry, 2010, v. 88, n. 8, p. 736, doi. 10.1139/V10-024

By:

Nordstrom, Cara M.;
McGrath, Alaina J.;
Thakkar, Ajit J.

Publication type:

Article

The first series of alkali dipyrrinato complexes.

Published in:

Canadian Journal of Chemistry, 2010, v. 88, n. 8, p. 725, doi. 10.1139/V09-180

By:

Ali, Adeeb Al-Sheikh;
Cipot-Wechsler, Judy;
Crawford, Sarah M.;
Selim, Omar;
Stoddard, Rhonda L.;
Cameron, T. Stanley;
Thompson, Alison

Publication type:

Article

Ab initio studies of the vibrational spectra of some hydrogen-bonded complexes of fluoroacetylene.

Published in:

Canadian Journal of Chemistry, 2010, v. 88, n. 8, p. 716, doi. 10.1139/V10-028

By:

Ramasami, Ponnadurai;
Ford, Thomas A.

Publication type:

Article

An ab initio study of model triazene-based anticancer agents.

Published in:

Canadian Journal of Chemistry, 2010, v. 88, n. 8, p. 709, doi. 10.1139/V10-023

By:

Doucet, Katherine G.;
Glister, Julie F.;
Pye, Cory C.

Publication type:

Article

Intramolecular hydroamination of unactivated alkenes with secondary alkylamines catalyzed by iridium phosphino-phenolate complexes.

Published in:

Canadian Journal of Chemistry, 2010, v. 88, n. 8, p. 700, doi. 10.1139/V09-181

By:

Hesp, Kevin D.;
McDonald, Robert;
Stradiotto, Mark

Publication type:

Article

Do corresponding coupling constants in hydrogen-bonded homo- and hetero-chiral dimers differ?

Published in:

Canadian Journal of Chemistry, 2010, v. 88, n. 8, p. 694, doi. 10.1139/V09-177

By:

Del Bene, Janet E.;
Alkorta, Ibon;
Elguero, José

Publication type:

Article

A kinetic study of dimethyl sulfoxide reductase based on density functional theory.

Published in:

Canadian Journal of Chemistry, 2010, v. 88, n. 8, p. 683, doi. 10.1139/V09-136

By:

Hernandez-Marin, Elizabeth;
Ziegler, Tom

Publication type:

Article

LIST OF PAPERS.

Published in:: Canadian Journal of Chemistry, 2010, v. 88, n. 8, p. xv
Publication type:: Article

TRIBUTE.

Published in:

Canadian Journal of Chemistry, 2010, v. 88, n. 8, p. xi, doi. 10.1139/v10-901

By:

Burford, Neil

Publication type:

Article

Works matching IS 00084042 AND DT 2010 AND VI 88 AND IP 8

A computational study of methanol-to-hydrocarbon conversion -- Towards the design of a low-barrier process.

Regaining the Woodward-Hoffmann rules for chelotropic reactions via conceptual DFT.

Theoretical analysis of the (HNO)<sub>2</sub>, (HNO…HNS), and (HNS)<sub>2</sub> dimers -- A case of red and blue shifts of N-H stretching frequency.

Nonequilibrium solvent effects in reaction kinetics -- Steady-state solutions for the Agmon-Hopfield two-dimensional stochastic model.

Concerning the conformational preferences of the 2-cyano derivatives of oxane, thiane, and selenane.

The assessment of density functionals for DNA-protein stacked and T-shaped complexes.

A DFT study on the catalytic mechanism of UDP-glucose dehydrogenase.

Prototypical arsine-triel adducts (R<sub>3</sub>AsEX<sub>3</sub> for E = B, AI, and Ga).

Density functional theory study on the electron spectra of naphthalene and azulene vapours.

Theoretical study of the rovibrational spectrum of He<sub>2</sub>-OCS.

Ab initio calculations on C<sub>6</sub>H<sub>6</sub>… (HF)<sub>n</sub> clusters -- X-H… π hydrogen bond.

Serine-Ca<sup>2+</sup> versus serine-Cu<sup>2+</sup> complexes -- A theoretical perspective.

Diagnostics of molecular orbital quality.

Homoselenocysteine -- An oxygen or selenium acid in the gas phase?

Microsolvation of the formic acid dimer -- (HCOOH)<sub>2</sub>(H2O)<sub>n</sub> clusters with n = 1 5.

The first series of alkali dipyrrinato complexes.

Ab initio studies of the vibrational spectra of some hydrogen-bonded complexes of fluoroacetylene.

An ab initio study of model triazene-based anticancer agents.

Intramolecular hydroamination of unactivated alkenes with secondary alkylamines catalyzed by iridium phosphino-phenolate complexes.

Do corresponding coupling constants in hydrogen-bonded homo- and hetero-chiral dimers differ?

A kinetic study of dimethyl sulfoxide reductase based on density functional theory.

LIST OF PAPERS.

TRIBUTE.