Volume 91; Issue 9

Canadian Journal of Chemistry

Volume 91; Issue 9

1

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

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

Journal:

Canadian Journal of Chemistry

Year:

2013

Language:

english

File:

PDF, 2.90 MB

english, 2013

2

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

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

Journal:

Canadian Journal of Chemistry

Year:

2013

File:

PDF, 264 KB

2013

3

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

Gómez-Coca, Silvia, Ruiz, Eliseo

Journal:

Canadian Journal of Chemistry

Year:

2013

File:

PDF, 923 KB

2013

4

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

Mazzone, Gloria, Russo, Nino, Sicilia, Emilia

Journal:

Canadian Journal of Chemistry

Year:

2013

Language:

english

File:

PDF, 530 KB

english, 2013

5

Photoabsorption spectra from time-dependent auxiliary density functional theory

Carmona-Espíndola, Javier, Köster, Andreas M.

Journal:

Canadian Journal of Chemistry

Year:

2013

Language:

english

File:

PDF, 2.32 MB

english, 2013

6

The reaction mechanism of chiral hydroxylation of p -OH and p -NH 2 substituted compounds by ethylbenzene dehydrogenase

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

Journal:

Canadian Journal of Chemistry

Year:

2013

File:

PDF, 2.62 MB

2013

7

Understanding the structure and electronic properties of Th 4+ -water complexes

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

Journal:

Canadian Journal of Chemistry

Year:

2013

File:

PDF, 1.99 MB

2013

8

Basis set effects in simple compounds of heavy rare gases

Fitzsimmons, Amelia, Klobukowski, Mariusz

Journal:

Canadian Journal of Chemistry

Year:

2013

Language:

english

File:

PDF, 546 KB

english, 2013

9

Using perturbatively selected configuration interaction in quantum Monte Carlo calculations

Giner, Emmanuel, Scemama, Anthony, Caffarel, Michel

Journal:

Canadian Journal of Chemistry

Year:

2013

File:

PDF, 482 KB

2013

10

Tribute

Goddard, John D.

Journal:

Canadian Journal of Chemistry

Year:

2013

Language:

english

File:

PDF, 48 KB

english, 2013

11

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

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

Journal:

Canadian Journal of Chemistry

Year:

2013

File:

PDF, 3.96 MB

2013

12

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

Zhekova, Hristina, Seth, Michael, Ziegler, Tom

Journal:

Canadian Journal of Chemistry

Year:

2013

File:

PDF, 3.01 MB

2013

13

List of papers

Journal:

Canadian Journal of Chemistry

Year:

2013

Language:

english

File:

PDF, 57 KB

english, 2013

14

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

Fadda, Elisa, Woods, Robert J.

Journal:

Canadian Journal of Chemistry

Year:

2013

File:

PDF, 1.74 MB

2013

15

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

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

Journal:

Canadian Journal of Chemistry

Year:

2013

File:

PDF, 1.02 MB

2013

16

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

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

Journal:

Canadian Journal of Chemistry

Year:

2013

File:

PDF, 1.74 MB

2013

17

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

Wiebe, Heather, Prachnau, Melissa, Weinberg, Noham

Journal:

Canadian Journal of Chemistry

Year:

2013

Language:

english

File:

PDF, 5.50 MB

english, 2013

18

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

Sun, Yan, Fournier, René

Journal:

Canadian Journal of Chemistry

Year:

2013

File:

PDF, 918 KB

2013

19

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

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

Journal:

Canadian Journal of Chemistry

Year:

2013

Language:

english

File:

PDF, 1.54 MB

english, 2013

20

Modification of the anticancer drug tamoxifen to avoid CYP2D6 polymorphism

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

Journal:

Canadian Journal of Chemistry

Year:

2013

File:

PDF, 1.04 MB

2013

21

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

Hu, Anguang, Dunlap, Brett I.

Journal:

Canadian Journal of Chemistry

Year:

2013

Language:

english

File:

PDF, 256 KB

english, 2013

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