Sayós, Ramón: search on Z-Library

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1

Assessing the usefulness of transition metal carbides for hydrogenation reactions

Prats, Hector, Piñero, Juan José, Viñes, Francesc, Bromley, Stefan T., Sayós, Ramón, Illas, Francesc

Journal:

Chemical Communications

Year:

2019

Language:

english

File:

PDF, 2.01 MB

english, 2019

2

On the use of quantum chemical methods as an additional tool in studying corrosion inhibitor substances

Ramón Sayós, Miguel González, JoséM. Costa

Journal:

Corrosion Science

Year:

1986

Language:

english

File:

PDF, 370 KB

english, 1986

3

Assessing salt-surfactant synergistic effects on interfacial tension from molecular dynamics simulations

Alonso, Gerard, Gamallo, Pablo, Mejía, Andrés, Sayós, Ramón

Journal:

Journal of Molecular Liquids

Year:

2019

Language:

english

File:

PDF, 1.85 MB

english, 2019

4

Calculated product state distributions for the H+HI→H2+I reaction at 0.68 and 1.60 eV relative energies

Miguel González, Ramón Sayós

Journal:

Chemical Physics Letters

Year:

1989

Language:

english

File:

PDF, 941 KB

english, 1989

5

A MNDO approach to the elementary reactions of atomic hydrogen with monosubstituted halomethanes (CH3X, X  Cl, Br, I)

Miguel González, Ramón Sayós

Journal:

Chemical Physics

Year:

1986

Language:

english

File:

PDF, 671 KB

english, 1986

6

Quasiclassical Trajectory Dynamics Study of Atomic Oxygen Collisions on an O-Preadsorbed Graphite (0001) Surface with a New Analytical Potential Energy Surface

Morón, Víctor, Martin-Gondre, Ludovic, Gamallo, Pablo, Sayós, Ramón

Journal:

The Journal of Physical Chemistry C

Year:

2012

Language:

english

File:

PDF, 4.36 MB

english, 2012

7

Quantum mechanical and quasiclassical Born–Oppenheimer dynamics of the reaction N2 on the N2O and surfaces

Sinan Akpinar, Iole Armenise, Paolo Defazio, Fabrizio Esposito, Pablo Gamallo, Carlo Petrongolo, Ramón Sayós

Journal:

Chemical Physics

Year:

2012

Language:

english

File:

PDF, 1.78 MB

english, 2012

8

A theoretical study of the addition of atomic boron to water.

Margarida Alberti, Ramón Sayós, Miguel González, Josep Bofill, Antonio Aguilar

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1988

Language:

english

File:

PDF, 220 KB

english, 1988

9

Low energy dynamics, isotopic effects and detailed microscopic reaction mechanism of the ion-molecule reaction N+ (3P) + H2 → NH+ + H

Miguel González, Antonio Aguilar, Ramón Sayós

Journal:

Chemical Physics

Year:

1989

Language:

english

File:

PDF, 1.27 MB

english, 1989

10

A Multiscale Study of the Mechanism of the Catalytic CO 2 hydrogenation: the Role of the Ni(111) Facets

Lozano-Reis, Pablo, Prats, Hector, Gamallo, Pablo, Illas, Francesc, Sayos, Ramon

Journal:

Year:

2020

File:

PDF, 815 KB

2020

11

Recombination and chemical energy accommodation coefficients from chemical dynamics simulations: O/O2 mixtures reacting over a β-cristobalite (001) surface

Morón, Víctor, Gamallo, Pablo, Martin-Gondre, Ludovic, Crespos, Cédric, Larregaray, Pascal, Sayós, Ramón

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.54 MB

english, 2011

12

On the reaction Si+(2P) + H2(X1Σ+g) → SiH+ + H. I. Ab initio potential energy surfaces

Miguel González, Ramón Sayós, Fernando Mota, Antonio Aguilar

Journal:

Chemical Physics

Year:

1987

Language:

english

File:

PDF, 794 KB

english, 1987

13

Optimal Faujasite structures for post combustion CO 2 capture and separation in different swing adsorption processes

Prats, Hèctor, Bahamon, Daniel, Alonso, Gerard, Giménez, Xavier, Gamallo, Pablo, Sayós, Ramón

Journal:

Journal of CO2 Utilization

Year:

2017

Language:

english

File:

PDF, 2.21 MB

english, 2017

14

Dynamics of the Oxygen Molecules Scattered from the Graphite (0001) Surface and Comparison with Experimental Data

Morón, Víctor, Martin-Gondre, Ludovic, Gamallo, Pablo, Sayós, Ramón

Journal:

The Journal of Physical Chemistry C

Year:

2012

Language:

english

File:

PDF, 2.01 MB

english, 2012

15

DFT-Based Adsorption Isotherms for Pure and Flue Gas Mixtures on Mg-MOF-74. Application in CO 2 Capture Swing Adsorption Processes

Alonso, Gerard, Bahamon, Daniel, Keshavarz, Fatemeh, Gimenez, Xavier, Gamallo, Pablo, Sayos, Ramon

Journal:

The Journal of Physical Chemistry C

Year:

2018

Language:

english

File:

PDF, 1.70 MB

english, 2018

16

Classical dynamics study of the H+BrCh3 → HBr+CH3 reaction

Ramón Sayós, Miguel González, Antonio Aguilar

Journal:

Chemical Physics

Year:

1985

Language:

english

File:

PDF, 1.12 MB

english, 1985

17

General concepts, assumptions, drawbacks, and misuses in Kinetic Monte Carlo and microkinetic modeling simulations applied to computational heterogeneous catalysis

Prats, Hèctor, Illas, Francesc, Sayós, Ramón

Journal:

International Journal of Quantum Chemistry

Year:

2017

Language:

english

File:

PDF, 876 KB

english, 2017

18

Classical dynamics study of atomic oxygen over graphite (0 0 0 1) with new interpolated and analytical potential energy surfaces

Víctor Morón, Ludovic Martin-Gondre, Cédric Crespos, Pascal Larregaray, Pablo Gamallo, Ramón Sayós

Journal:

Computational and Theoretical Chemistry

Year:

2012

Language:

english

File:

PDF, 1.77 MB

english, 2012

19

Computational simulation study of the influence of faujasite Si/Al ratio on CO 2 capture by temperature swing adsorption

Prats, Hèctor, Bahamon, Daniel, Giménez, Xavier, Gamallo, Pablo, Sayós, Ramón

Journal:

Journal of CO2 Utilization

Year:

2017

Language:

english

File:

PDF, 851 KB

english, 2017

20

Assessing the usefulness of transition metal carbides for hydrogenation reactions

Prats, Hector, Piñero, Juan José, Viñes, Francesc, Bromley, Stefan T., Sayós, Ramón, Illas, Francesc

Journal:

Chemical Communications

Year:

2019

File:

PDF, 2.01 MB

2019

21

DFT and kinetics study of O/O2mixtures reacting over a graphite (0001) basal surface

Víctor Morón, Pablo Gamallo, Ramón Sayós

Journal:

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

Year:

2011

Language:

english

File:

PDF, 515 KB

english, 2011

22

Unexpectedly large impact of van der Waals interactions on the description of heterogeneous catalyzed reactions: the water gas shift reaction on Cu(321) as a case example

Prats, Héctor, Gamallo, Pablo, Sayós, Ramón, Illas, Francesc

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 2.14 MB

english, 2015

23

Theoretical Study of the Dynamics and Kinetics of the O + CS → CO + S Chemical Laser Reaction, Where CO Shows a Very High Vibrational Excitation

Gamallo, Pablo, Francia, Rafael, Martínez, Rodrigo, Sayós, Ramón, González, Miguel

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 568 KB

english, 2012

24

Kinetic Monte Carlo simulations of the water gas shift reaction on Cu(111) from density functional theory based calculations

Prats, Hèctor, Álvarez, Leny, Illas, Francesc, Sayós, Ramón

Journal:

Journal of Catalysis

Year:

2016

Language:

english

File:

PDF, 962 KB

english, 2016

25

Kinetic Monte Carlo simulations unveil synergic effects at work on bifunctional catalysts

Prats, Hector, Posada-Pérez, Sergio, Rodriguez, Jose A., Sayos, Ramon, Illas, Francesc

Journal:

Year:

2019

Language:

english

File:

PDF, 925 KB

english, 2019

26

Comparing the catalytic activity of the water gas shift reaction on Cu(321) and Cu(111) surfaces: Step sites do not always enhance the overall reactivity

Prats, Hèctor, Gamallo, Pablo, Illas, Francesc, Sayós, Ramón

Journal:

Journal of Catalysis

Year:

2016

Language:

english

File:

PDF, 1.23 MB

english, 2016

27

Assessing salt-surfactant synergistic effects on interfacial tension from molecular dynamics simulations

Alonso, Gerard, Gamallo, Pablo, Mejía, Andrés, Sayós, Ramón

Journal:

Journal of Molecular Liquids

Year:

2019

File:

PDF, 1.85 MB

2019

28

Classical dynamics of the O(3P)+CS(X1Σ+)→CO(X1Σ+)+S(3P) reaction on the ground triplet potential energy surface

Ramón Sayós, Miguel González, Antonio Aguilar

Journal:

Chemical Physics

Year:

1990

Language:

english

File:

PDF, 1.35 MB

english, 1990

29

ReaxFF molecular dynamics simulations of CO collisions on an O-preadsorbed silica surface

Gamallo, Pablo, Prats, Hèctor, Sayós, Ramón

Journal:

Journal of Molecular Modeling

Year:

2014

Language:

english

File:

PDF, 2.82 MB

english, 2014

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