R. Sayós

发表

Potential Energy Surfaces for the Dynamics of Elementary Gas-Surface Processes

P. Gamallo, L. Martin-Gondre, R. Sayós, 2013 .

Computational simulation study of the influence of faujasite Si/Al ratio on CO2 capture by temperature swing adsorption

P. Gamallo, R. Sayós, D. Bahamon, 2017 .

Classical dynamics study of atomic oxygen sticking on the β-cristobalite (1 0 0) surface

R. Sayós, C. Arasa, H. F. Busnengo, 2008 .

Ab initio study of the lowest 3A′ and 3A″ potential energy surfaces involved in the O(3P) + CS(X1Σ+) → CO(X 1Σ+) + S (3P) reaction

J. Novoa, R. Sayós, Miguel A González, 1994 .

Kinetic Monte Carlo Simulations Unveil Synergic Effects at Work on Bifunctional Catalysts

F. Illas, J. Rodríguez, R. Sayós, 2019, ACS Catalysis.

Quasiclassical trajectory study of the H+ClF→F+HCl, Cl+HF and F+HCl→Cl+HF reactions and their deuterium isotope variants on a new (2A′) ab initio potential energy surface

J. Hernando, R. Sayós, Miguel A González, 2000 .

Quantum mechanical and quasiclassical Born–Oppenheimer dynamics of the reaction N2X1Σg++O3P→N(4S)+NOX2Π on the N2O a∼3A″ and b∼3A′ surfaces

P. Gamallo, S. Akpinar, R. Sayós, 2012 .

Ab initio derived analytical fits of the two lowest triplet potential energy surfaces and theoretical rate constants for the N(4S)+NO(X 2Π) system

P. Gamallo, R. Sayós, Miguel A González, 2003 .

Ab initio study of the two lowest triplet potential energy surfaces involved in the N(4S)+ NO (X 2Π) reaction

P. Gamallo, R. Sayós, Miguel A González, 2003 .

Ab initio and quasiclassical trajectory study of the N(2D)+NO(X 2Π)→O(1D)+N2(X 1Σg+) reaction on the lowest 1A′ potential energy surface

R. Sayós, Rosendo Valero, Miguel A González, 2000 .

Quasiclassical trajectory study of the N(4Su) + O2 (X 3Σ−g)→NO (X 2Π) + O (3Pg) atmospheric reaction on the 2A′ ground potential energy surface employing an analytical Sorbie—Murrell potential

A. Aguilar, R. Sayós, Miguel A González, 1993 .

Ab initio study of the O(1D)+CH4(X 1A1)→OH(X 2Π)+CH3(X 2A2″) reaction: Ground and excited potential energy surfaces

J. Hernando, R. Sayós, J. Millán, 2003 .

A QCT study of the microscopic mechanisms proceeding via the ground PES of the O(1D) + H2 (X1Σg+) → OH(X2Π)+H(2S) reaction

J. Hernando, R. Sayós, Miguel A González, 2003 .

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

P. Gamallo, L. Martin-Gondre, R. Sayós, 2011, Physical chemistry chemical physics : PCCP.

Ab initio and DFT study of the ground 3A′ potential energy surface for the O(3P)+N2O→2NO reaction

R. Sayós, Rosendo Valero, Miguel A González, 2001 .

Dynamics of the N(4Su) + NO(X 2Π) → N2(X 1Σg+) + O(3Pg) atmospheric reaction on the 3A‘ ground potential energy surface. I. Analytical potential energy surface and preliminary quasiclassical trajectory calculations

F. Mota, A. Aguilar, R. Sayós, 1992 .

Dynamics of the N(4Su)+NO(X 2Π)→N2(X 1Σ+g)+O(3Pg) atmospheric reaction on the 3A‘ ground potential energy surface. II. The effect of reagent translational, vibrational, and rotational energies

A. Aguilar, R. Sayós, Miguel A González, 1993 .

Quasiclassical dynamics and kinetics of the N+NO-->N(2)+O, NO+N atmospheric reactions.

P. Gamallo, R. Sayós, Miguel A González, 2010, The Journal of chemical physics.

Quantum wave packet dynamics of the 1 3A″ N(4S)+NO(X̃ 2Π)→N2(X̃ 1Σg+)+O(3P) reaction

P. Gamallo, R. Sayós, Miguel A González, 2003 .

New analytical (2A′,4A′) surfaces and theoretical rate constants for the N(4S)+O2 reaction

R. Sayós, Miguel A González, C. Oliva, 2002 .

The lowest doublet and quartet potential energy surfaces involved in the N(4S)+O2 reaction. I. Ab initio study of the Cs-symmetry (2A′, 4A′) abstraction and insertion mechanisms

R. Sayós, Miguel A González, C. Oliva, 2001 .

Ab initio ground potential energy surface and quasiclassical trajectory study of the O(1D)+CH4(X 1A1)→OH(X 2Π)+CH3(X 2A2″) reaction dynamics

J. Hernando, R. Sayós, Miguel A González, 1999 .

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

F. Mota, A. Aguilar, R. Sayós, 1987 .

Critical effect of carbon vacancies on the reverse water gas shift reaction over vanadium carbide catalysts

F. Illas, F. Viñes, R. Sayós, 2020, Applied Catalysis B: Environmental.

VTST kinetics study of the N(2D)+O2(X3Σg−)→NO(X2Π)+O(3P,1D) reactions based on CASSCF and CASPT2 ab initio calculations including excited potential energy surfaces

R. Sayós, Miguel A González, I. Miquel, 2001 .

Theoretical study of the dynamics, stereodynamics, and microscopic mechanism of the O(1D)+CH4(X 1A1)→OH(X 2Π)+CH3(X 2A2″) reaction

J. Hernando, R. Sayós, Miguel A González, 2000 .

A QCT Study of the F + CH4 -+ HF + CH3 Reaction Dynamics under Thermal Conditions

R. Sayós, J. Millán, Miguel A González, 2000 .

+O„P... reaction on the ground and first excited triplet potential energy surfaces: Rate constants, cross sections, and product distributions

P. Gamallo, R. Sayós, M. Gonzáleza, 2006 .

Quantum wave packet dynamics of the 1 3 A 9 N „ 4 S ... ¿ NO „ X̃ 2 P ... \ N 2 „ X̃ 1 S g ¿ ... ¿ O „ 3 P ... reaction

P. Gamallo, R. Sayós, Miguel A González, 2003 .

The dynamics of the O(1D)+N2O→NO+NO reaction revisited: a QCT study on model potential energy surfaces

R. Sayós, Miguel A González, D. Troya, 1999 .

B(2P)+ H2O (X 1A1): a quasi-classical 3D trajectory calculation

M. Albertí, A. Aguilar, R. Sayós, 1991 .

Analysis of product Doppler-broadened profiles generated from photoinitiated bimolecular reactions

R. Sayós, M. Brouard, F. J. Aoiz, 1993 .

Potential Energy Surface of the O(1D) + N2O → 2NO, O2 + N2 Reactions

A. Aguilar, R. Sayós, Miguel A González, 1997 .

Ab initio CASPT2//CASSCF study of the O(1D)+H2O(X 1A1) reaction

R. Sayós, Miguel A González, C. Oliva, 2001 .

Ab initio, VTST, and QCT study of the 1 2A″ potential energy surface of the N(2D)+O2(X 3Σg−)→O(3P)+NO(X 2Π) reaction

R. Sayós, Miguel A González, I. Miquel, 2001 .

Ab initio, variational transition state theory and quasiclassical trajectory study on the lowest 2A′ potential energy surface involved in the N(2D)+O2(X 3Σg−)→O(3P)+NO(X 2Π) atmospheric reaction

R. Sayós, Miguel A González, I. Miquel, 2001 .

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

A. Aguilar, R. Sayós, Miguel A González, 1985 .

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

J. M. Bofill, A. Aguilar, R. Sayós, 1988 .

Quasi-classical trajectory study of the dynamics of the reaction O(3P)+CS2(X1∑+g)→CS(X1∑+)+SO(X3∑−) using two model potential energy surfaces

F. Illas, A. Aguilar, R. Sayós, 1992 .

Molecular Physics of Elementary Processes Relevant to Hypersonics: Atom-Molecule, Molecule-Molecule and Atoms-Surface Processes

Antonio Laganà, Pablo Gamallo, Fernando Pirani, 2014 .

Atomic and molecular data for spacecraft re-entry plasmas

Antonio Laganà, Pablo Gamallo, Jonathan Tennyson, 2016 .

Structural, electronic, and magnetic properties of Ni nanoparticles supported on the TiC(001) surface.

F. Illas, J. Rodríguez, R. Sayós, 2020, Physical chemistry chemical physics : PCCP.

Elementary Reaction Processes Involving Atomic and Molecular Oxygen on ZrB2 (0001) Surface

P. Gamallo, R. Sayós, 2013 .

Optimal Faujasite structures for post combustion CO2 capture and separation in different swing adsorption processes

P. Gamallo, R. Sayós, D. Bahamon, 2017 .

Nous mètodes de captura i separació de CO² aplicables a processos industrials

F. Keshavarz, P. Gamallo, R. Sayós, 2016 .

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

R. Sayós, Miguel A González, JoséM. Costa, 1987 .

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

R. Sayós, Miguel A González, 1986 .

Collision energy effects on the dynamics of the reaction O(3P)+CH4(X1A1)→OH(X2Π)+CH3(X2A2″)

J. Hernando, R. Sayós, Miguel A González, 2001 .

Ab initio ground potential energy surface, VTST and QCT study of the O(3P)+CH4(X 1A1)→OH(X 2Π)+CH3(X 2A2″) reaction

Miguel González, J. Hernando, R. Sayós, 1999 .

An analytical representation of the ground potential energy surface (2A′) of the H+Cl2→HCl+Cl and Cl+HCl→HCl+Cl reactions, based on ab initio calculations

Miguel González, Juan J. Novoa, J. Novoa, 1998 .

Ab initio ground PES and QCT study of the influence of molecular alignment and vibrational excitation on the K + HF → KF + H reaction

J. Hernando, R. Sayós, Miguel A González, 2001 .

Influence of the potential energy surface on the reaction cross section: the K + HF → KF + H system

A. Aguilar, R. Sayós, Miguel A González, 1995 .

Crossed molecular beams study of the M+(1S)+Na(3 2S)→M+(1S)+Na(3 2P) collision systems (M+=Li+, Na+, K+, Cs+) in the 0.05–3.00 keV energy range

M. Albertí, A. Aguilar, R. Sayós, 1994 .

Influence of collision energy on the N(2D)+O2→O(3P)+NO reaction dynamics: A quasiclassical trajectory study involving four potential energy surfaces

J. Hernando, R. Sayós, Miguel A González, 2003 .

Ab initio, VTST and QCT study of the potential energy surface implied in the reaction

R. Sayós, Miguel A González, I. Miquel, 2002 .

Dynamics of the N(4S)+NO(X 2Π)→N2(X 1Σ+g)+O(3P) atmospheric reaction on the 3A″ ground potential energy surface. III. Quantum dynamical study and comparison with quasiclassical and experimental results

A. Aguilar, R. Sayós, X. Giménez, 1995 .

Quantum dynamics of the N(4S)+O2 reaction on the X 2A′ and a 4A′ surfaces: Reaction probabilities, cross sections, rate constants, and product distributions

Miguel González, Carlo Petrongolo, R. Sayós, 2002 .

Variational transition state calculation of the rate constants for the N(4Su)+O2(X 3Σg−)→NO(X 2Π)+O(3Pg) reaction and its reverse between 300 and 5000 K

R. Sayós, Miguel A González, M. Gilibert, 1998 .

REACTIVE CROSS SECTIONS INVOLVING ATOMIC NITROGEN AND GROUND AND VIBRATIONALLY EXCITED MOLECULAR OXYGEN AND NITRIC OXIDE

A. Aguilar, R. Sayós, X. Giménez, 1996 .

A comparison between experimental, quantum and quasiclassical properties for the N(4S) + O2 (X3Σg) → NO (X2Π) + O(3P) reaction

A. Aguilar, R. Sayós, X. Giménez, 1995 .

An analytical potential energy surface of the HClF (2A′) system based on abinitio calculations. Variational transition state theory study of the H+ClF→F+HCl, Cl+HF and F+HCl→Cl+HF reactions and their deuterium isotope variants

J. Hernando, R. Sayós, Miguel A González, 1999 .

Theoretical study of the dynamics and kinetics of the O + CS → CO + S chemical laser reaction, where CO shows a very high vibrational excitation.

P. Gamallo, R. Sayós, Miguel A González, 2012, The journal of physical chemistry. A.

An ab initio analytical potential energy surface for the O(3P)+CS(X 1Σ+)→CO(X 1Σ+)+S(3P) reaction useful for kinetic and dynamical studies

J. Novoa, R. Sayós, Miguel A González, 1996 .

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

A. Aguilar, R. Sayós, Miguel A González, 1990 .

Influence of collision energy on the dynamics of the reaction O(1D) + CH4(X1A1) → OH(X 2Π) + CH3(X 2A2″)

J. Hernando, R. Sayós, Miguel A González, 2002 .

A theoretical approach to the O(1D)+H2O(X 1A1) reaction: Ab initio potential energy surface and quasiclassical trajectory dynamics study

R. Sayós, Miguel A González, C. Oliva, 2000 .

Influence of the collision energy on the O({sup 1}D) + RH {r{underscore}arrow} OH(X{sup 2}II) + R (RH = CH{sub 4}, C{sub 2}H{sub 6}, C{sub 3}H{sub 8}) reaction dynamics: A laser-induced fluorescence and quasiclassical trajectory study

J. Hernando, R. Sayós, J. Guallar, 2000 .

Ab initio ground potential energy surface (3A″) for the O(3P)+N2O reaction and kinetics study

R. Sayós, Rosendo Valero, Miguel A González, 2001 .

Ab initio and kinetics study of the ground 1A potential energy surface of the O(1D) + N2O → 2NO, N2 + O2(a1Δg) reactions

R. Sayós, Rosendo Valero, Miguel A González, 2002 .

Ab initio1A′ ground potential energy surface and transition state theory kinetics study of the O(1D)+N2O→2NO,N2+O2(a 1Δg) reactions

R. Sayós, Rosendo Valero, Miguel A González, 2001 .

Velocity-aligned photofragment dynamics: Stereodynamics in the reaction oxygen atom(1D) + nitrous oxide .fwdarw. nitric oxide + nitric oxide

J. Simons, R. Sayós, M. Brouard, 1991 .

Theoretical investigation of the eight low-lying electronic states of the cis- and trans-nitric oxide dimers and its isomerization using multiconfigurational second-order perturbation theory (CASPT2)

Rosendo Valero, Miguel González, R. Sayós, 2000 .

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

A. Aguilar, R. Sayós, Miguel A González, 1989 .

Combining soft-SAFT and COSMO-RS modeling tools to assess the CO2–SO2 separation using phosphonium-based ionic liquids

P. Gamallo, R. Sayós, F. Llovell, 2020 .

A comparison between experimental and theoretical excitation functions for the O++H2 (4A‘) system using trajectory calculations over a wide energy range

A. Aguilar, R. Sayós, Miguel A González, 1993 .

Effect of reagent rotation on the dynamics of the O+ + H2 ion—molecule reaction and isotopic variants

A. Aguilar, R. Sayós, Miguel A González, 1993 .

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

P. Gamallo, L. Martin-Gondre, R. Sayós, 2012 .

Classical dynamics study of atomic oxygen over graphite (0001) with new interpolated and analytical potential energy surfaces

P. Gamallo, L. Martin-Gondre, R. Sayós, 2012 .

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

P. Gamallo, R. Sayós, A. Mejía, 2020 .

The lowest doublet and quartet potential energy surfaces involved in the N(4S)+O2 reaction. II. Ab initio study of the C2v-symmetry insertion mechanism

R. Sayós, Miguel A González, C. Oliva, 2002 .

Quantum real wave-packet dynamics of the N(S4)+NO(X̃Π2)→N2(X̃Σg+1)+O(P3) reaction on the ground and first excited triplet potential energy surfaces: Rate constants, cross sections, and product distributions

Pablo Gamallo, Miguel González, Carlo Petrongolo, 2006 .

Quantum real wave-packet dynamics of the N(4S)+NO(X2Pi)-->N2(X1Sigma(g)+)+O(3P) reaction on the ground and first excited triplet potential energy surfaces: rate constants, cross sections, and product distributions.

P. Gamallo, R. Sayós, Miguel A González, 2006, Journal of Chemical Physics.

DFT and kinetics study of O/O2 mixtures reacting over a graphite (0001) basal surface

P. Gamallo, R. Sayós, V. Morón, 2011 .

A molecular dynamics simulation of hydrogen atoms collisions on an H-preadsorbed silica surface

P. Gamallo, R. Sayós, M. Cacciatore, 2014 .

Dynamics of the oxygen molecules scattered from the graphite (0001) surface and comparison with experimental data

P. Gamallo, L. Martin-Gondre, R. Sayós, 2012 .

Eley-Rideal reaction dynamics between O atoms on β-cristobalite (100) surface: a new interpolated potential energy surface and classical trajectory study

R. Sayós, C. Arasa, H. F. Busnengo, 2009 .

Comparing the catalytic activity of the water gas shift reaction on Cu(3 2 1) and Cu(1 1 1) surfaces: Step sites do not always enhance the overall reactivity

Pablo Gamallo, Francesc Illas, F. Illas, 2016 .

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

F. Illas, R. Sayós, Hector Prats, 2018 .

Interfacial behavior of binary, ternary and quaternary oil/water mixtures described from molecular dynamics simulations

P. Gamallo, R. Sayós, Gerard Alonso, 2020 .

Nascent OH(X2Π) product state distributions from the reaction of O(1D) with ethylene.: A laser-induced fluorescence study

J. Hernando, R. Sayós, Miguel A González, 2001 .

Multiscale Study of the Mechanism of Catalytic CO2 Hydrogenation: Role of the Ni(111) Facets

F. Illas, P. Gamallo, R. Sayós, 2020, ACS Catalysis.

A density functional theory study of atomic oxygen and nitrogen adsorption over α-alumina (0001)

P. Gamallo, R. Sayós, 2007 .

Transition metal atoms encapsulated within microporous Silicalite-1 zeolite: A systematic computational study

P. Gamallo, R. Sayós, Hector Prats, 2020 .

Limitations of free energy diagrams to predict the catalytic activity: the reverse water gas shift reaction catalyzed by Ni/TiC

F. Illas, R. Sayós, Hector Prats, 2023, Journal of Catalysis.

Assessing the Activity of Ni Clusters Supported on TiC(001) toward CO2 and H2 Dissociation

F. Illas, J. Rodríguez, R. Sayós, 2021, The Journal of Physical Chemistry C.

Kinetic Monte Carlo simulations of the water gas shift reaction on Cu(1 1 1) from density functional theory based calculations

F. Illas, R. Sayós, Hector Prats, 2016 .

Zeolite-encapsulated single-atom catalysts for efficient CO2 conversion

P. Gamallo, R. Sayós, Hector Prats, 2021, Journal of CO2 Utilization.

Assessing the usefulness of transition metal carbides for hydrogenation reactions.

F. Illas, F. Viñes, S. Bromley, 2019, Chemical communications.

Density Functional Theory-Based Adsorption Isotherms for Pure and Flue Gas Mixtures on Mg-MOF-74. Application in CO2 Capture Swing Adsorption Processes

F. Keshavarz, P. Gamallo, R. Sayós, 2018 .

Adsorption of atomic oxygen and nitrogen at beta-cristobalite (100): a density functional theory study.

P. Gamallo, R. Sayós, C. Arasa, 2005, The journal of physical chemistry. B.

Measurements of vector correlations in bimolecular reactions by laser-pump and probe techniques

J. Simons, R. Sayós, M. Brouard, 1991 .

Quantum reactive scattering calculations of cross sections and rate constants for the N(2D)+O2(X 3Σg−)→O(3P)+NO(X 2Π) reaction

Stephen K. Gray, Miguel González, Evelyn M. Goldfield, 2003 .

Comprehensive Density Functional and Kinetic Monte Carlo Study of CO2 Hydrogenation on a Well-Defined Ni/CeO2 Model Catalyst: Role of Eley–Rideal Reactions

P. Gamallo, R. Sayós, Pablo Lozano-Reis, 2024, ACS catalysis.