Works matching IS 0008-4042 AND VI 91 AND IP 7 AND DT 2013

Results: 23

Density functional theory study of allopurinol.

Published in:

Canadian Journal of Chemistry, 2013, v. 91, n. 7, p. 637, doi. 10.1139/cjc-2012-0538

By:

Chong, Delano P.

Publication type:

Article

Kinetics of gene expression in bacteria - From models to measurements, and back again.

Published in:

Canadian Journal of Chemistry, 2013, v. 91, n. 7, p. 487, doi. 10.1139/cjc-2012-0409

By:

Ribeiro, Andre S.

Publication type:

Article

Computational study on the deamination reaction of adenine with OH−/ nH2O ( n = 0, 1, 2, 3) and 3H2O.

Published in:

Canadian Journal of Chemistry, 2013, v. 91, n. 7, p. 518, doi. 10.1139/cjc-2012-0416

By:

Alrawashdeh, Ahmad I.;
Almatarneh, Mansour H.;
Poirier, Raymond A.

Publication type:

Article

Keto, thione, selone, and tellone carotenoids - Changing antioxidants to antireductants.

Published in:

Canadian Journal of Chemistry, 2013, v. 91, n. 7, p. 621, doi. 10.1139/cjc-2012-0545

By:

Martínez, Ana

Publication type:

Article

Chemical bonding in groups 10, 11, and 12 transition metal homodimers - An electron density study.

Published in:

Canadian Journal of Chemistry, 2013, v. 91, n. 7, p. 583, doi. 10.1139/cjc-2012-0549

By:

Sadjadi, SeyedAbdolreza;
Matta, Chérif F.;
Hamilton, I.P.

Publication type:

Article

QM/MM MD and free energy simulations of the methylation reactions catalyzed by protein arginine methyltransferase PRMT3.

Published in:

Canadian Journal of Chemistry, 2013, v. 91, n. 7, p. 605, doi. 10.1139/cjc-2012-0483

By:

Chu, Yuzhuo;
Li, Guohui;
Guo, Hong

Publication type:

Article

Electronic propensity of Cu(II) versus Cu(I) sites in zeolites to activate NO - Spin- and orbital-resolved Cu-NO electron transfer.

Published in:

Canadian Journal of Chemistry, 2013, v. 91, n. 7, p. 538, doi. 10.1139/cjc-2012-0536

By:

Radoń, Mariusz;
Kozyra, Paweł;
Stępniewski, Adam;
Datka, Jerzy;
Broclawik, Ewa

Publication type:

Article

Ti-coated BC2N nanotubes as hydrogen storage materials.

Published in:

Canadian Journal of Chemistry, 2013, v. 91, n. 7, p. 598, doi. 10.1139/cjc-2012-0386

By:

Jalili, Seifollah;
Molani, Farzad;
Schofield, Jeremy

Publication type:

Article

A survey on pure sampling in quantum Monte Carlo methods.

Published in:

Canadian Journal of Chemistry, 2013, v. 91, n. 7, p. 505, doi. 10.1139/cjc-2012-0539

By:

Rothstein, Stuart M.

Publication type:

Article

A density functional study of Rh13.

Published in:

Canadian Journal of Chemistry, 2013, v. 91, n. 7, p. 591, doi. 10.1139/cjc-2012-0493

By:

Calaminici, Patrizia;
Vásquez-Pérez, José M.;
Espíndola Velasco, Diego A.

Publication type:

Article

Interactions of laulimalide, peloruside, and their derivatives with the isoforms of β-tubulin.

Published in:

Canadian Journal of Chemistry, 2013, v. 91, n. 7, p. 511, doi. 10.1139/cjc-2012-0360

By:

Gajewski, Melissa M.;
Tuszynski, Jack A.;
Barakat, Khaled;
Huzil, J. Torin;
Klobukowski, Mariusz

Publication type:

Article

High-resolution electron spectroscopy and molecular structures of Cu-(2,2′-bipyridine) and Cu-(4,4′-bipyridine).

Published in:

Canadian Journal of Chemistry, 2013, v. 91, n. 7, p. 613, doi. 10.1139/cjc-2012-0543

By:

Wang, Xu;
Lee, Jung Sup;
Yang, Dong-Sheng

Publication type:

Article

The hemibond as an alternative condensed phase structure for the hydroxyl radical.

Published in:

Canadian Journal of Chemistry, 2013, v. 91, n. 7, p. 544, doi. 10.1139/cjc-2012-0520

By:

Codorniu-Hernández, Edelsys;
Boese, A. Daniel;
Kusalik, Peter G.

Publication type:

Article

Franck-Condon factors-Computational approaches and recent developments.

Published in:

Canadian Journal of Chemistry, 2013, v. 91, n. 7, p. 495, doi. 10.1139/cjc-2012-0518

By:

Borrelli, Raffaele;
Capobianco, Amedeo;
Peluso, Andrea

Publication type:

Article

List of Papers.

Published in:: Canadian Journal of Chemistry, 2013, v. 91, n. 7, p. vii, doi. 10.1139/cjc-2013-0242
Publication type:: Article

Hydrogen peroxide as oxidant in bio-mimetic catalysis by manganese porphyrin: Theoretical DFT studies.

Published in:

Canadian Journal of Chemistry, 2013, v. 91, n. 7, p. 642, doi. 10.1139/cjc-2012-0513

By:

Drzewiecka-Matuszek, Agnieszka;
Rutkowska-Zbik, Dorota;
Witko, Malgorzata

Publication type:

Article

QM/MM molecular dynamics simulations of the hydration of Mg(II) and Zn(II) ions.

Published in:

Canadian Journal of Chemistry, 2013, v. 91, n. 7, p. 552, doi. 10.1139/cjc-2012-0515

By:

Riahi, Saleh;
Roux, Benoît;
Rowley, Christopher N.

Publication type:

Article

In situ time-resolved X-ray diffraction study of the synthesis of Mo2C with different carburization agents.

Published in:

Canadian Journal of Chemistry, 2013, v. 91, n. 7, p. 573, doi. 10.1139/cjc-2012-0516

By:

Guzmán, Héctor J.;
Xu, Wenqian;
Stacchiola, Dario;
Vitale, Gerardo;
Scott, Carlos E.;
Rodríguez, José A.;
Pereira-Almao, Pedro

Publication type:

Article

13C NMR chemical shift calculations of charged surfactants in water - A combined density functional theory (DFT) and molecular dynamics (MD) methodological study.

Published in:

Canadian Journal of Chemistry, 2013, v. 91, n. 7, p. 529, doi. 10.1139/cjc-2012-0505

By:

Mineva, T.;
Tsoneva, Y.;
Kevorkyants, R.;
Goursot, A.

Publication type:

Article

Selecting DFT methods for use in optimizations of enzyme active sites: applications to ONIOM treatments of DNA glycosylases.

Published in:

Canadian Journal of Chemistry, 2013, v. 91, n. 7, p. 559, doi. 10.1139/cjc-2012-0506

By:

Kellie, Jennifer L.;
Wetmore, Stacey D.

Publication type:

Article

Tribute.

Published in:: Canadian Journal of Chemistry, 2013, v. 91, n. 7, p. v, doi. 10.1139/cjc-2013-0099
Publication type:: Article

A dispersion-corrected density functional theory study of hexamers of formic acid.

Published in:

Canadian Journal of Chemistry, 2013, v. 91, n. 7, p. 527, doi. 10.1139/cjc-2012-0507

By:

McCarthy, Shane P.;
Roy, Amlan K.;
Kazachenko, Sergey;
Thakkar, Ajit J.

Publication type:

Article

Investigation of the molecular mechanisms of electronic decoherence within a quinone cofactor.

Published in:

Canadian Journal of Chemistry, 2013, v. 91, n. 7, p. 628, doi. 10.1139/cjc-2012-0529

By:

Narth, Christophe;
Gillet, Natacha;
Lévy, Bernard;
Demachy, Isabelle;
de la Lande, Aurélien

Publication type:

Article

Works matching IS 0008-4042 AND VI 91 AND IP 7 AND DT 2013

Density functional theory study of allopurinol.

Kinetics of gene expression in bacteria - From models to measurements, and back again.

Computational study on the deamination reaction of adenine with OH<sup>−</sup>/ nH<sub>2</sub>O ( n = 0, 1, 2, 3) and 3H<sub>2</sub>O.

Keto, thione, selone, and tellone carotenoids - Changing antioxidants to antireductants.

Chemical bonding in groups 10, 11, and 12 transition metal homodimers - An electron density study.

QM/MM MD and free energy simulations of the methylation reactions catalyzed by protein arginine methyltransferase PRMT3.

Electronic propensity of Cu(II) versus Cu(I) sites in zeolites to activate NO - Spin- and orbital-resolved Cu-NO electron transfer.

Ti-coated BC<sub>2</sub>N nanotubes as hydrogen storage materials.

A survey on pure sampling in quantum Monte Carlo methods.

A density functional study of Rh<sub>13</sub>.

Interactions of laulimalide, peloruside, and their derivatives with the isoforms of β-tubulin.

High-resolution electron spectroscopy and molecular structures of Cu-(2,2′-bipyridine) and Cu-(4,4′-bipyridine).

The hemibond as an alternative condensed phase structure for the hydroxyl radical.

Franck-Condon factors-Computational approaches and recent developments.

List of Papers.

Hydrogen peroxide as oxidant in bio-mimetic catalysis by manganese porphyrin: Theoretical DFT studies.

QM/MM molecular dynamics simulations of the hydration of Mg(II) and Zn(II) ions.

In situ time-resolved X-ray diffraction study of the synthesis of Mo<sub>2</sub>C with different carburization agents.

<sup>13</sup>C NMR chemical shift calculations of charged surfactants in water - A combined density functional theory (DFT) and molecular dynamics (MD) methodological study.

Selecting DFT methods for use in optimizations of enzyme active sites: applications to ONIOM treatments of DNA glycosylases.

Tribute.

A dispersion-corrected density functional theory study of hexamers of formic acid.

Investigation of the molecular mechanisms of electronic decoherence within a quinone cofactor.