Volume 19; Issue 5

Journal of Molecular Modeling

Volume 19; Issue 5

1

Theoretical study of the pH-dependent antioxidant properties of vitamin C

Mujika, Jon I., Matxain, Jon M.

Journal:

Journal of Molecular Modeling

Year:

2013

Language:

english

File:

PDF, 617 KB

english, 2013

2

Heavy periodane

Azpiroz, Jon M., Moreno, Diego, Ramirez-Manzanares, Alonso, Ugalde, Jesus M., Mendez-Rojas, Miguel Angel, Merino, Gabriel

Journal:

Journal of Molecular Modeling

Year:

2013

Language:

english

File:

PDF, 270 KB

english, 2013

3

Why is quercetin a better antioxidant than taxifolin? Theoretical study of mechanisms involving activated forms

Osorio, Edison, Pérez, Edwin G., Areche, Carlos, Ruiz, Lina María, Cassels, Bruce K., Flórez, Elizabeth, Tiznado, William

Journal:

Journal of Molecular Modeling

Year:

2013

Language:

english

File:

PDF, 568 KB

english, 2013

4

Transition energy and potential energy curves for ionized inner-shell states of CO, O2and N2calculated by several inner-shell multiconfigurational approaches

Moura, Carlos E. V., Oliveira, Ricardo R., Rocha, Alexandre B.

Journal:

Journal of Molecular Modeling

Year:

2013

Language:

english

File:

PDF, 270 KB

english, 2013

5

Topological analysis of tetraphosphorus oxides (P4O6+n(n = 0–4))

Acelas, Nancy Y., LÃ³pez, Diana, MondragÃ³n, Fanor, Tiznado, William, FlÃ³rez, Elizabeth

Journal:

Journal of Molecular Modeling

Year:

2013

Language:

english

File:

PDF, 569 KB

english, 2013

6

DFT and MP2 study of the interaction between corannulene and alkali cations

RellÃ¡n-PiÃ±eiro, Marcos, RodrÃguez-Otero, JesÃºs, Cabaleiro-Lago, Enrique M., Josa, Daniela

Journal:

Journal of Molecular Modeling

Year:

2013

Language:

english

File:

PDF, 268 KB

english, 2013

7

CO2adsorption on polar surfaces of ZnO

Farias, Sergio A. S., Longo, E., Gargano, R., Martins, JoÃ£o B. L.

Journal:

Journal of Molecular Modeling

Year:

2013

Language:

english

File:

PDF, 621 KB

english, 2013

8

Comparative theoretical study of the UV/Vis absorption spectra of styrylpyridine compounds using TD-DFT calculations

Castro, Maria Eugenia, Percino, M. Judith, Chapela, Victor M., Soriano-Moro, Guillermo, Ceron, Margarita, Melendez, Francisco J.

Journal:

Journal of Molecular Modeling

Year:

2013

Language:

english

File:

PDF, 398 KB

english, 2013

9

Stability and electronic properties of 3D covalent organic frameworks

Lukose, Binit, Kuc, Agnieszka, Heine, Thomas

Journal:

Journal of Molecular Modeling

Year:

2013

Language:

english

File:

PDF, 417 KB

english, 2013

10

Is the decrease of the total electron energy density a covalence indicator in hydrogen and halogen bonds?

Angelina, Emilio L., Duarte, DarÃo J. R., Peruchena, NÃ©lida M.

Journal:

Journal of Molecular Modeling

Year:

2013

Language:

english

File:

PDF, 400 KB

english, 2013

11

XXXVII Congreso de Químicos Teóricos de Expresión Latina, Quitel 2011

Merino, Gabriel, Vela, Alberto, Toro-Labbe, Alejandro

Journal:

Journal of Molecular Modeling

Year:

2013

Language:

english

File:

PDF, 43 KB

english, 2013

12

Nature of halogen bonding. A study based on the topological analysis of the Laplacian of the electron charge density and an energy decomposition analysis

Duarte, DarÃo J. R., Sosa, Gladis L., Peruchena, NÃ©lida M.

Journal:

Journal of Molecular Modeling

Year:

2013

Language:

english

File:

PDF, 320 KB

english, 2013

13

Dissociation quenching using exceptional points

R. Lefebvre, O. Atabek

Journal:

Journal of Molecular Modeling

Year:

2013

Language:

english

File:

PDF, 916 KB

english, 2013

14

Computational study of Be2using Piris natural orbital functionals

Jon M. Matxain, Fernando Ruipérez, Mario Piris

Journal:

Journal of Molecular Modeling

Year:

2013

Language:

english

File:

PDF, 236 KB

english, 2013

15

Theoretical study on electronic spectra and interaction in [Au3]-L-[Au3] (L = C6F6,Ag+) complexes

Fernando Mendizabal, Richard Salazar

Journal:

Journal of Molecular Modeling

Year:

2013

Language:

english

File:

PDF, 475 KB

english, 2013

16

Role of gold in a complex cascade reaction involving two electrocyclization steps

Jason G. Harrison, Dean J. Tantillo

Journal:

Journal of Molecular Modeling

Year:

2013

Language:

english

File:

PDF, 273 KB

english, 2013

17

Effect of stepwise microhydration on the methylammonium···phenol and ammonium···phenol interaction

Ana A. Rodríguez-Sanz, J. Carrazana-García…

Journal:

Journal of Molecular Modeling

Year:

2013

Language:

english

File:

PDF, 413 KB

english, 2013

18

Structural, mechanical and electronic properties ofnano-fibriformsilica and its organic functionalization by dimethyl silane: a SCC-DFTB approach

Maurício Chagas da Silva, Egon Campos dos Santos…

Journal:

Journal of Molecular Modeling

Year:

2013

Language:

english

File:

PDF, 1.12 MB

english, 2013

19

Three–dimensional effective mass Schrödinger equation: harmonic and Morse-type potential solutions

G. Ovando, J. Morales, J. L. López-Bonilla

Journal:

Journal of Molecular Modeling

Year:

2013

Language:

english

File:

PDF, 266 KB

english, 2013

20

Ab-initio study of anisotropic and chemical surface modifications of β-SiC nanowires

Alejandro Trejo, José Luis Cuevas, Fernando Salazar…

Journal:

Journal of Molecular Modeling

Year:

2013

Language:

english

File:

PDF, 735 KB

english, 2013

21

Assessing the quantum mechanical level of theory for prediction of linear and nonlinear optical properties of push-pull organic molecules

Diego Paschoal, Hélio F. Dos Santos

Journal:

Journal of Molecular Modeling

Year:

2013

Language:

english

File:

PDF, 1.26 MB

english, 2013

22

Simulation of laser radiation effects on low dimensionality structures

Iliana María Ramírez, Jorge Iván Usma…

Journal:

Journal of Molecular Modeling

Year:

2013

Language:

english

File:

PDF, 230 KB

english, 2013

23

Ethylene dimerization catalyzed by mixed phosphine–iminophosphorane nickel(II) complexes: a DFT investigation

Vincent Tognetti, Antoine Buchard, Audrey Auffrant…

Journal:

Journal of Molecular Modeling

Year:

2013

Language:

english

File:

PDF, 593 KB

english, 2013

24

Structural elucidation of supramolecular alpha-cyclodextrin dimer/aliphatic monofunctional molecules complexes

L. Barrientos, E. Lang, G. Zapata-Torres, C. Celis-Barros…

Journal:

Journal of Molecular Modeling

Year:

2013

Language:

english

File:

PDF, 531 KB

english, 2013

25

Investigation of the antioxidant properties of hyperjovinol A through its Cu(II) coordination ability

Liliana Mammino

Journal:

Journal of Molecular Modeling

Year:

2013

Language:

english

File:

PDF, 941 KB

english, 2013

26

Conformational analysis of lignin models: a chemometric approach

Eduardo W. Castilho-Almeida, Wagner B. De Almeida…

Journal:

Journal of Molecular Modeling

Year:

2013

Language:

english

File:

PDF, 1.14 MB

english, 2013

27

Structural characterization of the (MeSH)4potential energy surface

Sara Gómez, Doris Guerra, Jorge David, Albeiro Restrepo

Journal:

Journal of Molecular Modeling

Year:

2013

Language:

english

File:

PDF, 823 KB

english, 2013