Works matching IS 00084042 AND DT 2013 AND VI 91 AND IP 9

Results: 21

Modification of the anticancer drug tamoxifen to avoid CYP2D6 polymorphism.

Published in:

Canadian Journal of Chemistry, 2013, v. 91, n. 9, p. 916, doi. 10.1139/cjc-2012-0537

By:

Gao, Li;
Sun, Xianqiang;
Tu, Yaoquan;
Ågren, Hans;
Eriksson, Leif A.

Publication type:

Article

A density functional theory approach to the magnetic properties of a coupled single-molecule magnet (Mn7)2 complex - An entangled qubit pair candidate.

Published in:

Canadian Journal of Chemistry, 2013, v. 91, n. 9, p. 866, doi. 10.1139/cjc-2012-0548

By:

Gómez-Coca, Silvia;
Ruiz, Eliseo

Publication type:

Article

Three-center molecular integrals and derivatives using solid harmonic Gaussian orbital and Kohn-Sham potential basis sets.

Published in:

Canadian Journal of Chemistry, 2013, v. 91, n. 9, p. 907, doi. 10.1139/cjc-2012-0485

By:

Hu, Anguang;
Dunlap, Brett I.

Publication type:

Article

Hydrogen transfer reactions in viscous media - Potential and free energy surfaces in solvent-solute coordinates and their kinetic implications.

Published in:

Canadian Journal of Chemistry, 2013, v. 91, n. 9, p. 787, doi. 10.1139/cjc-2012-0554

By:

Wiebe, Heather;
Prachnau, Melissa;
Weinberg, Noham

Publication type:

Article

Theoretical investigation of the absorption spectra and singlet-triplet energy gap of positively charged tetraphenylporphyrins as potential photodynamic therapy photosensitizers.

Published in:

Canadian Journal of Chemistry, 2013, v. 91, n. 9, p. 902, doi. 10.1139/cjc-2012-0449

By:

Mazzone, Gloria;
Russo, Nino;
Sicilia, Emilia

Publication type:

Article

Further refinements of next-generation force fields - Nonempirical localization of off-centered points in molecules.

Published in:

Canadian Journal of Chemistry, 2013, v. 91, n. 9, p. 804, doi. 10.1139/cjc-2012-0547

By:

Chaudret, Robin;
Gresh, Nohad;
Cisneros, G. Andrés;
Scemama, Anthony;
Piquemal, Jean-Philip

Publication type:

Article

Understanding the structure and electronic properties of Th4+-water complexes.

Published in:

Canadian Journal of Chemistry, 2013, v. 91, n. 9, p. 821, doi. 10.1139/cjc-2012-0546

By:

Gourlaouen, Christophe;
Clavaguéra, Carine;
Marjolin, Aude;
Piquemal, Jean-Philip;
Dognon, Jean-Pierre

Publication type:

Article

Theoretical study of the stability of Be p@Rb q core-shell clusters.

Published in:

Canadian Journal of Chemistry, 2013, v. 91, n. 9, p. 832, doi. 10.1139/cjc-2012-0533

By:

Sun, Yan;
Fournier, René

Publication type:

Article

Constant pH simulations with the coarse-grained MARTINI model - Application to oleic acid aggregates.

Published in:

Canadian Journal of Chemistry, 2013, v. 91, n. 9, p. 839, doi. 10.1139/cjc-2013-0010

By:

Bennett, W.F. Drew;
Chen, Alexander W.;
Donnini, Serena;
Groenhof, Gerrit;
Tieleman, D. Peter

Publication type:

Article

Contribution of the empirical dispersion correction on the conformation of short alanine peptides obtained by gas-phase QM calculations.

Published in:

Canadian Journal of Chemistry, 2013, v. 91, n. 9, p. 859, doi. 10.1139/cjc-2012-0542

By:

Fadda, Elisa;
Woods, Robert J.

Publication type:

Article

Using perturbatively selected configuration interaction in quantum Monte Carlo calculations.

Published in:

Canadian Journal of Chemistry, 2013, v. 91, n. 9, p. 879, doi. 10.1139/cjc-2013-0017

By:

Giner, Emmanuel;
Scemama, Anthony;
Caffarel, Michel

Publication type:

Article

Density functional theory investigation of the effect of axial coordination and annelation on the absorption spectroscopy of nickel(II) and vanadyl porphyrins relevant to bitumen and crude oils.

Published in:

Canadian Journal of Chemistry, 2013, v. 91, n. 9, p. 872, doi. 10.1139/cjc-2012-0532

By:

Stoyanov, Stanislav R.;
Yin, Cindy-Xing;
Gray, Murray R.;
Stryker, Jeffrey M.;
Gusarov, Sergey;
Kovalenko, Andriy

Publication type:

Article

Applications of rare event dynamics on the free energy calculations for membrane protein systems.

Published in:

Canadian Journal of Chemistry, 2013, v. 91, n. 9, p. 769, doi. 10.1139/cjc-2012-0391

By:

Wang, Yun-Kun;
Wei, Dong-Qing;
Gu, Ruo-Xu;
Fan, Huai-Meng;
Ulmschneider, Jakob

Publication type:

Article

List of papers.

Published in:: Canadian Journal of Chemistry, 2013, v. 91, n. 9, p. vii, doi. 10.1139/cjc-2013-0243
Publication type:: Article

Basis set effects in simple compounds of heavy rare gases.

Published in:

Canadian Journal of Chemistry, 2013, v. 91, n. 9, p. 894, doi. 10.1139/cjc-2012-0510

By:

Fitzsimmons, Amelia;
Klobukowski, Mariusz

Publication type:

Article

DFT study of the stereo-selectivity of oxygenated heterocycles from 10 to 12 links.

Published in:

Canadian Journal of Chemistry, 2013, v. 91, n. 9, p. 811, doi. 10.1139/cjc-2012-0521

By:

Merouani, Hafida;
Morell, Christophe;
Ouddai, Nadia;
Chermette, Henry

Publication type:

Article

The reaction mechanism of chiral hydroxylation of p-OH and p-NH2 substituted compounds by ethylbenzene dehydrogenase.

Published in:

Canadian Journal of Chemistry, 2013, v. 91, n. 9, p. 775, doi. 10.1139/cjc-2012-0504

By:

Dudzik, Agnieszka;
Kozik, Bartłomiej;
Tataruch, Mateusz;
Wójcik, Anna;
Knack, Daniel;
Borowski, Tomasz;
Heider, Johann;
Witko, Małgorzata;
Szaleniec, Maciej

Publication type:

Article

Koopmans' multiconfigurational self-consistent field (MCSCF) Fukui functions and MCSCF perturbation theory.

Published in:

Canadian Journal of Chemistry, 2013, v. 91, n. 9, p. 886, doi. 10.1139/cjc-2012-0526

By:

Gusarov, Sergey;
Dmitriev, Yuri Yu.;
Stoyanov, Stanislav R.;
Kovalenko, Andriy

Publication type:

Article

Photoabsorption spectra from time-dependent auxiliary density functional theory.

Published in:

Canadian Journal of Chemistry, 2013, v. 91, n. 9, p. 795, doi. 10.1139/cjc-2012-0501

By:

Carmona-Espíndola, Javier;
Köster, Andreas M.

Publication type:

Article

Tribute.

Published in:

Canadian Journal of Chemistry, 2013, v. 91, n. 9, p. v, doi. 10.1139/cjc-2013-0233

By:

Goddard, John D.

Publication type:

Article

Density functional theory studies on the structure and electron distribution in the peroxide intermediate of the catalytic cycle of multicopper oxidases.

Published in:

Canadian Journal of Chemistry, 2013, v. 91, n. 9, p. 847, doi. 10.1139/cjc-2012-0502

By:

Zhekova, Hristina;
Seth, Michael;
Ziegler, Tom

Publication type:

Article

Works matching IS 00084042 AND DT 2013 AND VI 91 AND IP 9

Modification of the anticancer drug tamoxifen to avoid CYP2D6 polymorphism.

A density functional theory approach to the magnetic properties of a coupled single-molecule magnet (Mn<sub>7</sub>)<sub>2</sub> complex - An entangled qubit pair candidate.

Three-center molecular integrals and derivatives using solid harmonic Gaussian orbital and Kohn-Sham potential basis sets.

Hydrogen transfer reactions in viscous media - Potential and free energy surfaces in solvent-solute coordinates and their kinetic implications.

Theoretical investigation of the absorption spectra and singlet-triplet energy gap of positively charged tetraphenylporphyrins as potential photodynamic therapy photosensitizers.

Further refinements of next-generation force fields - Nonempirical localization of off-centered points in molecules.

Understanding the structure and electronic properties of Th<sup>4+</sup>-water complexes.

Theoretical study of the stability of Be<sub> p</sub>@Rb<sub> q</sub> core-shell clusters.

Constant pH simulations with the coarse-grained MARTINI model - Application to oleic acid aggregates.

Contribution of the empirical dispersion correction on the conformation of short alanine peptides obtained by gas-phase QM calculations.

Using perturbatively selected configuration interaction in quantum Monte Carlo calculations.

Density functional theory investigation of the effect of axial coordination and annelation on the absorption spectroscopy of nickel(II) and vanadyl porphyrins relevant to bitumen and crude oils.

Applications of rare event dynamics on the free energy calculations for membrane protein systems.

List of papers.

Basis set effects in simple compounds of heavy rare gases.

DFT study of the stereo-selectivity of oxygenated heterocycles from 10 to 12 links.

The reaction mechanism of chiral hydroxylation of p-OH and p-NH<sub>2</sub> substituted compounds by ethylbenzene dehydrogenase.

Koopmans' multiconfigurational self-consistent field (MCSCF) Fukui functions and MCSCF perturbation theory.

Photoabsorption spectra from time-dependent auxiliary density functional theory.

Tribute.

Density functional theory studies on the structure and electron distribution in the peroxide intermediate of the catalytic cycle of multicopper oxidases.