Ruette, Fernando: search on Z-Library

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1

Methodologies to analyze surface bonding properties using parametric and density functional methods

Fernando Ruette, Morella Sánchez, Olga Castellano, Humberto Soscún

Journal:

International Journal of Quantum Chemistry

Year:

2010

Language:

english

File:

PDF, 271 KB

english, 2010

2

Periodic density functional theory study of maghemite (001) surface. Structure and electronic properties

Bentarcurt, Yenner L., Calatayud, Mónica, Klapp, Jaime, Ruette, Fernando

Journal:

Surface Science

Year:

2018

Language:

english

File:

PDF, 2.44 MB

english, 2018

3

The thermal decomposition of 4-bromobutyric acid in the gas phase: A quantum chemical theory calculation

Tosta, Maria M., Mora, Jose R., Cordova, Tania, Chuchani, Gabriel, Soscun, Humberto, Ruette, Fernando, Sierralta, Anibal

Journal:

Journal of Computational Methods in Sciences and Engineering

Year:

2012

Language:

english

File:

PDF, 728 KB

english, 2012

4

An automatic procedure for the symmetry blocking of semi-empirical Hamiltonians

John D. Head, George Blyholder, Fernando Ruette

Journal:

Journal of Computational Physics

Year:

1982

Language:

english

File:

PDF, 569 KB

english, 1982

5

Assessment in the competition between steric and electronic effects in the elimination kinetic of hydrogen in 1,4-cyclohexadienes in the gas phase. Quantum chemical theory calculations

Ramírez, Beatriz, Córdova-Sintjago, Tania C., Ruette, Fernando, Chuchani, Gabriel

Journal:

Molecular Physics

Year:

2015

Language:

english

File:

PDF, 542 KB

english, 2015

6

Simulation of residual biomass gasification in fluidized bed reactor: Preliminary study of the efficiency of the process with temperature

Durán-García, Martín Enrique, Zeppieri, Susana, Ruette, Fernando, Sierralta, Anibal, Sánchez, Morella, Luiggi, Ney

Journal:

Journal of Computational Methods in Sciences and Engineering

Year:

2017

Language:

english

File:

PDF, 335 KB

english, 2017

7

Theoretical modeling of molecular interactions of iron with asphaltenes from heavy crude oil

Sergio Rosales, Iván Machín, Morella Sánchez, Guaicaipuro Rivas, Fernando Ruette

Journal:

Journal of Molecular Catalysis A: Chemical

Year:

2006

Language:

english

File:

PDF, 382 KB

english, 2006

8

Diatomic molecule data for parametric methods. I

Fernando Ruette, Morella Sánchez, Rafael Añez, Aleida Bermúdez, Anibal Sierraalta

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 307 KB

english, 2005

9

Hydrogen atom chemisorption and diffusion on neutral and charged polycyclic aromatic hydrocarbon (PAH) flakes in the interstellar media

Sánchez, Morella, Ruette, Fernando

Journal:

Chemical Physics Letters

Year:

2015

Language:

english

File:

PDF, 1.06 MB

english, 2015

10

Exploring the effect of the O-(1-heptylnonyl) benzene sulfonate surfactant on the nature of the linear hydrocarbons/water interface by means of an atomistic molecular dynamics simulation

Aray, Yosslen, Parra, José Gregorio, Jiménez, Doris Marianela, Paredes, Ricardo, Martiz, Alejandro, Samaniego, Samantha, Cornejo, Mauricio, Ludena, Eduardo V., Paredes, Cecilia, Ruette, Fernando, Sier

Journal:

Journal of Computational Methods in Sciences and Engineering

Year:

2017

Language:

english

File:

PDF, 3.24 MB

english, 2017

11

Optimal pre-sulfidation of the β-Mo2C surface (001) in the chlorobencene hydrodechlorination: An electrostatic potential study

Velásquez, M., Rodríguez, J., Bastardo, A., Añez, R., Coll, D.S., Ruette, Fernando, Sierralta, Anibal, Sánchez, Morella, Luiggi, Ney

Journal:

Journal of Computational Methods in Sciences and Engineering

Year:

2017

Language:

english

File:

PDF, 1.19 MB

english, 2017

12

Author Index Volume 12 (2012)

Soscun, Humberto, Ruette, Fernando, Sierralta, Anibal

Journal:

Journal of Computational Methods in Sciences and Engineering

Year:

2012

File:

PDF, 81 KB

2012

13

Modeling extra framework aluminum (EFAL) formation in the zeolite ZSM-5 using parametric quantum and DFT methods

Orlando Lisboa, Morella Sánchez, Fernando Ruette

Journal:

Journal of Molecular Catalysis A: Chemical

Year:

2008

Language:

english

File:

PDF, 1.32 MB

english, 2008

14

Theoretical calculations of silica supported Mo2(η3-C3H5)4 species

Beulah Griffe, Anibal Sierraalta, Fernando Ruette, Joaquin L. Brito

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 256 KB

english, 2003

15

Semiempirical study of electronic and bonding properties of iron silicide clusters

Leonardo J. Rodríguez, Fernando Ruette, Germán R. Castro, Eduardo V. Ludeña, Antonio J. Hernández

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1990

Language:

english

File:

PDF, 944 KB

english, 1990

16

The performance of HF and DFT/B3LYP in the estimation of the radiative efficiencies of greenhouse gases

Davila, Keyra L., Seijas, Luis E., Almeida, Rafael, Rincón, Luis, Ruette, Fernando, Sierralta, Anibal, Sánchez, Morella, Luiggi, Ney

Journal:

Journal of Computational Methods in Sciences and Engineering

Year:

2017

Language:

english

File:

PDF, 353 KB

english, 2017

17

Modeling the interaction of molybdenum species adsorbed on a pyrolytic graphite platform and correlations with XPS spectra at different ETAAS stages

Ruiz, Frine, Brito, Joaquín L., Griffe, Beulah, Benzo, Zully, Ruette, Fernando

Journal:

Surface Science

Year:

2018

Language:

english

File:

PDF, 1.52 MB

english, 2018

18

Topology of electronic densities taken from parametric methods: A predictive tool?

Anibal Sierraalta, Fernando Ruette, Erick Machado

Journal:

International Journal of Quantum Chemistry

Year:

1998

Language:

english

File:

PDF, 306 KB

english, 1998

19

Molecular orbital study of cobalt-oxygen interaction

Antonio Hernández, Fernando Ruette, Eduardo V. Ludeña

Journal:

Journal of Molecular Catalysis

Year:

1987

Language:

english

File:

PDF, 1.21 MB

english, 1987

20

Pyridine interaction with a partially hydrogenated MoS2 modelled surface. A molecular orbital study

Eloy Nouel Rodríguez-Arias, Andrés Eloy Gainza, Antonio J. Hernández, P.Susana Lobos, Fernando Ruette

Journal:

Journal of Molecular Catalysis A: Chemical

Year:

1995

File:

PDF, 898 KB

1995

21

Semiempirical molecular orbital theory: Parameterization of the MINDO/SR method for the first transition metal series

Leonardo J. Rodríguez, Fernando Ruette

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1993

Language:

english

File:

PDF, 429 KB

english, 1993

22

Atomization of vanadium in a graphite furnace: experimental and theoretical modelling of surface interactions

Benzo, Zully, Montero, Thais, Quintal, Manuelita, Sierraalta, Anibal, Ruette, Fernando

Journal:

Journal of Analytical Atomic Spectrometry

Year:

1996

Language:

english

File:

PDF, 996 KB

english, 1996

23

Chemistry of carbonization—I. A theoretical study of free radical formation from starting materials

Fernando Ruette, Anibal Sierraalta, Victoria Castells, Manuel Laya

Journal:

Year:

1993

Language:

english

File:

PDF, 800 KB

english, 1993

24

Semiempirical study of carbon monoxide, oxygen and carbon adsorption on a modelled CoSi (100) surface

German Urbina-Villalba, Fernando Ruette

Journal:

Journal of Molecular Catalysis

Year:

1993

Language:

english

File:

PDF, 1.19 MB

english, 1993

25

Theoretical calculations for catalytic activation of N2 on a modelled iron adsorption site

Luis Rincón, Fernando Ruette, Antonio Hernández

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1992

Language:

english

File:

PDF, 700 KB

english, 1992

26

An application of molecular reconstruction for light petroleum cuts via entropy maximization

Pernalete, César, Ruette, Fernando, Peraza, Alexander, Ruette, Fernando, Sierralta, Anibal, Sánchez, Morella, Luiggi, Ney

Journal:

Journal of Computational Methods in Sciences and Engineering

Year:

2017

Language:

english

File:

PDF, 808 KB

english, 2017

27

H2 interaction with S atoms of a MoS2 modelled catalytic site: electronic density analysis for SH formation

Anibal Sierraalta, Fernando Ruette

Journal:

Journal of Molecular Catalysis A: Chemical

Year:

1996

Language:

english

File:

PDF, 1.09 MB

english, 1996

28

Analysis of parametric functionals in semiempirical approaches using simulation techniques

Juan R. Primera, Morella Sánchez, Mirba Romero, Anibal Sierraalta, Fernando Ruette

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1999

Language:

english

File:

PDF, 259 KB

english, 1999

29

Molecular aggregation of polycyclic aromatic hydrocarbons. A theoretical modelling of coronene aggregation

Jesús Rodríuez, José Sánchez-Marín, Francisco Torrens, Fernando Ruette

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1992

Language:

english

File:

PDF, 745 KB

english, 1992

30

Molecular orbital calculations of the dissociative adsorption of a hydrogen molecule on a 14 atom nickel cluster

Fernando Ruette, Antonio Hernández, Eduardo V. Ludeña

Journal:

Surface Science

Year:

1985

Language:

english

File:

PDF, 1.35 MB

english, 1985

31

Electronic study of carbon nanotube (6,0) doped with transition metals: Copper, silver and gold

Dasilva, S., López-Planes, R., Ruette, Fernando, Sierralta, Anibal, Sánchez, Morella, Luiggi, Ney

Journal:

Journal of Computational Methods in Sciences and Engineering

Year:

2017

Language:

english

File:

PDF, 1.24 MB

english, 2017

32

Calculations of adsorption energies, coadsorptions, and diffusion barriers of H atoms, and the H 2 formation on a nanographene surface (coronene)

Sánchez, Morella, Ruette, Fernando

Journal:

International Journal of Quantum Chemistry

Year:

2019

Language:

english

File:

PDF, 2.63 MB

english, 2019

33

Semi-empirical calculation method for transition metals

George Blyholder, John Head, Fernando Ruette

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1982

Language:

english

File:

PDF, 838 KB

english, 1982

34

Study of template interactions in MFI and MEL zeolites using quantum methods

Sánchez, Morella, Díaz, Rafael D., Córdova, Tania, González, Gema, Ruette, Fernando

Journal:

Microporous and Mesoporous Materials

Year:

2015

Language:

english

File:

PDF, 1.65 MB

english, 2015

35

Ab initio excitation spectrum of the weak Heâ¯BF interaction

Salazar, Mary C., Albornoz, JosÃ© M., Manzanares, Carlos E., HernÃ¡ndez, Antonio J., Soscun, Humberto, Ruette, Fernando, Sierralta, Anibal

Journal:

Journal of Computational Methods in Sciences and Engineering

Year:

2012

File:

PDF, 171 KB

2012

36

The Laplacian of the electronic density at the valence-shell charge concentration (VSCC): A comparative study of effective core potential and full-electron calculations in Mo compounds. II

Anibal Sierraalta, Fernando Ruette

Journal:

International Journal of Quantum Chemistry

Year:

1996

Language:

english

File:

PDF, 914 KB

english, 1996

37

An ab initio and DFT study of the interaction between ethanethiol and zeolites

Humberto Soscún, Olga Castellano, Javier Hernandez, Federico Arrieta, Yaneth Bermúdez, Alan Hinchliffe, Marcos Rosa Brussin, Morella Sanchez, Anibal Sierraalta, Fernando Ruette

Journal:

Journal of Molecular Catalysis A: Chemical

Year:

2007

Language:

english

File:

PDF, 373 KB

english, 2007

38

Calculations of adsorption, coadsorption, diffusion, and reaction barriers of H atoms in the H2 formation on a positively charged coronene

Sánchez, Morella, Ruette, Fernando

Journal:

Chemical Physics Letters

Year:

2019

Language:

english

File:

PDF, 835 KB

english, 2019

39

Functional sets in quantum chemistry as fundamental elements of parametric methods

Fernando Ruette, Stefani A.M. Marcantognini, Valentin V. Karasiev

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 121 KB

english, 2003

40

A Semiempirical Quantum Chemical Study of Some Local Aspects of Ionic Conduction in Poly(ethylene oxide): Ion Motion and Rotational Barriers

Mujica, Vladimiro, Malaver, Manuel, Ruette, Fernando

Journal:

Journal of Physical Chemistry A

Year:

1999

Language:

english

File:

PDF, 173 KB

english, 1999

41

Properties of essential genes in the protein-protein interaction network of Escherichia coli from the perspective of network theory

Herrera-Almarza, G.C., Alvarez-Socorro, A.J., González-Díaz, L.A., Ruette, Fernando, Sierralta, Anibal, Sánchez, Morella, Luiggi, Ney

Journal:

Journal of Computational Methods in Sciences and Engineering

Year:

2017

Language:

english

File:

PDF, 1.76 MB

english, 2017

42

On the geometric and magnetic properties of the monomer, dimer and trimer of NiFe2O4

Burgos, José, Seijas, Luis, Contreras, Pedro, Almeida, Rafael, Ruette, Fernando, Sierralta, Anibal, Sánchez, Morella, Luiggi, Ney

Journal:

Journal of Computational Methods in Sciences and Engineering

Year:

2017

Language:

english

File:

PDF, 1.51 MB

english, 2017

43

Magnesium sulfate against oxidative damage of membrane lipids: A theoretical model

Fernández, Miguel, Marín, Reinaldo, Proverbio, Fulgencio, Chiarello, Delia I., Ruette, Fernando

Journal:

International Journal of Quantum Chemistry

Year:

2017

Language:

english

File:

PDF, 1.32 MB

english, 2017

44

[AIP The 8th Latin American congress on surface science: Surfaces , vacuum, and their applications - Cancun (Mexico) (19−23 Sep 1994)] AIP Conference Proceedings - Theoretical study of atomization process of V on a graphite furnace surface

Montero, Thais, Benzo, Zully, Sierraalta, Anibal, Ruette, Fernando

Year:

1996

Language:

english

File:

PDF, 733 KB

english, 1996

45

Modeling formation of molecules in the interstellar medium by radical reactions with polycyclic aromatic hydrocarbons

Yenner Bentarcurt, Fernando Ruette, Morella Sánchez

Journal:

International Journal of Quantum Chemistry

Year:

2010

Language:

english

File:

PDF, 1.75 MB

english, 2010

46

Special issue: III Congress of Theoretical and Computational Physical Chemistry, 2â4 of December of 2010, Altos de Pipe, Caracas, Venezuela

Soscun, Humberto, Ruette, Fernando, Sierralta, Anibal, Soscun, Humberto, Ruette, Fernando, Sierralta, Anibal

Journal:

Journal of Computational Methods in Sciences and Engineering

Year:

2012

File:

PDF, 69 KB

2012

47

Computational study of the transition state of the 2,4-dimethyl-2,4-pentanediol pyrolysis reaction in gas phase by ab initio methods

EcheverrÃa, E., Guaregua, J.A., Ruette, Fernando, Sierralta, Anibal, SÃ¡nchez, Morella

Journal:

Journal of Computational Methods in Sciences and Engineering

Year:

2014

File:

PDF, 1.62 MB

2014

48

Hydration study of MgSO4 using different theoretical and model approaches. ¿is there a proton transfer?

Fernández, Miguel, Klapp, Jaime, Sigalotti, Leonardo Di G., Ruette, Fernando

Journal:

Chemical Physics Letters

Year:

2018

Language:

english

File:

PDF, 946 KB

english, 2018

49

Comparison between different oxygen adsorption mechanisms for the catalytic oxidation of CO on a surface

Ojeda, C., BuendÃa, G.M., Soscun, Humberto, Ruette, Fernando, Sierralta, Anibal

Journal:

Journal of Computational Methods in Sciences and Engineering

Year:

2012

File:

PDF, 333 KB

2012

50

Relationship between unbranched alkane dimer interaction energies using different theoretical methods and correlations with thermodynamic properties

Rojas, Laura, Ruette, Fernando, Peraza, Alexander, Castellano, Olga, Soscún, Humberto

Journal:

Chemical Physics Letters

Year:

2015

Language:

english

File:

PDF, 1002 KB

english, 2015

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