Works matching IS 16102940 AND DT 2013 AND VI 19 AND IP 5

Results: 27

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

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 5, p. 2007, doi. 10.1007/s00894-012-1600-3

By:

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

Publication type:

Article

Dissociation quenching using exceptional points.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 5, p. 1959, doi. 10.1007/s00894-012-1556-3

By:

Lefebvre, R.;
Atabek, O.

Publication type:

Article

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

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 5, p. 2127, doi. 10.1007/s00894-012-1684-9

By:

Mammino, Liliana

Publication type:

Article

Transition energy and potential energy curves for ionized inner-shell states of CO, O and N calculated by several inner-shell multiconfigurational approaches.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 5, p. 2027, doi. 10.1007/s00894-012-1622-x

By:

Moura, Carlos;
Oliveira, Ricardo;
Rocha, Alexandre

Publication type:

Article

Structural characterization of the (MeSH) potential energy surface.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 5, p. 2173, doi. 10.1007/s00894-013-1765-4

By:

Gómez, Sara;
Guerra, Doris;
David, Jorge;
Restrepo, Albeiro

Publication type:

Article

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

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 5, p. 2079, doi. 10.1007/s00894-012-1644-4

By:

Paschoal, Diego;
Dos Santos, Hélio

Publication type:

Article

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

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 5, p. 2035, doi. 10.1007/s00894-012-1624-8

By:

Duarte, Darío;
Sosa, Gladis;
Peruchena, Nélida

Publication type:

Article

Conformational analysis of lignin models: a chemometric approach.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 5, p. 2149, doi. 10.1007/s00894-012-1689-4

By:

Castilho-Almeida, Eduardo;
Almeida, Wagner;
Dos Santos, Hélio

Publication type:

Article

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

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 5, p. 2165, doi. 10.1007/s00894-012-1732-5

By:

Osorio, Edison;
Pérez, Edwin;
Areche, Carlos;
Ruiz, Lina;
Cassels, Bruce;
Flórez, Elizabeth;
Tiznado, William

Publication type:

Article

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

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 5, p. 2119, doi. 10.1007/s00894-012-1675-x

By:

Barrientos, L.;
Lang, E.;
Zapata-Torres, G.;
Celis-Barros, C.;
Orellana, C.;
Jara, P.;
Yutronic, N.

Publication type:

Article

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

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 5, p. 2015, doi. 10.1007/s00894-012-1602-1

By:

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

Publication type:

Article

Structural, mechanical and electronic properties of nano-fibriform silica and its organic functionalization by dimethyl silane: a SCC-DFTB approach.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 5, p. 1995, doi. 10.1007/s00894-012-1583-0

By:

Silva, Maurício;
Santos, Egon;
Lourenço, Maicon;
Duarte, Hélio

Publication type:

Article

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

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 5, p. 2097, doi. 10.1007/s00894-012-1674-y

By:

Angelina, Emilio;
Duarte, Darío;
Peruchena, Nélida

Publication type:

Article

Topological analysis of tetraphosphorus oxides (PO (n = 0-4)).

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 5, p. 2057, doi. 10.1007/s00894-012-1633-7

By:

Acelas, Nancy;
López, Diana;
Mondragón, Fanor;
Tiznado, William;
Flórez, Elizabeth

Publication type:

Article

CO adsorption on polar surfaces of ZnO.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 5, p. 2069, doi. 10.1007/s00894-012-1636-4

By:

Farias, Sergio;
Longo, E.;
Gargano, R.;
Martins, João

Publication type:

Article

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

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 5, p. 2043, doi. 10.1007/s00894-012-1605-y

By:

Trejo, Alejandro;
Cuevas, José;
Salazar, Fernando;
Carvajal, Eliel;
Cruz-Irisson, Miguel

Publication type:

Article

Theoretical study on electronic spectra and interaction in [Au]-L-[Au] (L = CF,Ag) complexes.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 5, p. 1973, doi. 10.1007/s00894-012-1570-5

By:

Mendizabal, Fernando;
Salazar, Richard

Publication type:

Article

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

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 5, p. 1945, doi. 10.1007/s00894-012-1465-5

By:

Mujika, Jon;
Matxain, Jon

Publication type:

Article

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

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 5, p. 2049, doi. 10.1007/s00894-012-1632-8

By:

Rellán-Piñeiro, Marcos;
Rodríguez-Otero, Jesús;
Cabaleiro-Lago, Enrique;
Josa, Daniela

Publication type:

Article

Heavy periodane.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 5, p. 1953, doi. 10.1007/s00894-012-1553-6

By:

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

Publication type:

Article

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

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 5, p. 1981, doi. 10.1007/s00894-012-1558-1

By:

Harrison, Jason;
Tantillo, Dean

Publication type:

Article

Computational study of Be using Piris natural orbital functionals.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 5, p. 1967, doi. 10.1007/s00894-012-1548-3

By:

Matxain, Jon;
Ruipérez, Fernando;
Piris, Mario

Publication type:

Article

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

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 5, p. 1985, doi. 10.1007/s00894-012-1579-9

By:

Rodríguez-Sanz, Ana;
Carrazana-García, J.;
Cabaleiro-Lago, Enrique;
Rodríguez-Otero, Jesús

Publication type:

Article

XXXVII Congreso de Químicos Teóricos de Expresión Latina, Quitel 2011.

Published in:

2013

By:

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

Publication type:

Editorial

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

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 5, p. 2107, doi. 10.1007/s00894-012-1631-9

By:

Tognetti, Vincent;
Buchard, Antoine;
Auffrant, Audrey;
Ciofini, Ilaria;
Floch, Pascal;
Adamo, Carlo

Publication type:

Article

Simulation of laser radiation effects on low dimensionality structures.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 5, p. 2091, doi. 10.1007/s00894-012-1658-y

By:

Ramírez, Iliana;
Usma, Jorge;
López, Francisco

Publication type:

Article

Stability and electronic properties of 3D covalent organic frameworks.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 5, p. 2143, doi. 10.1007/s00894-012-1671-1

By:

Lukose, Binit;
Kuc, Agnieszka;
Heine, Thomas

Publication type:

Article