Journal Articles by H. Busnengo
Hola !!
R. Moiraghi,
A. Lozano,
E. Peterson,
A. Utz,
W. Dong, and
H. Busnengo
Nonthermalized Precursor-Mediated Dissociative Chemisorption at High Catalysis Temperatures
Journal of Physical Chemistry Letters (cited By 2),
11(6),
2211-2218,
2020
activation energy
atoms
chemisorption
geometry
iridium compounds
molecules
surface defects
surface measurement
catalytic reactivity
dissociative chemisorption
geometry optimization
quasi-classical-trajectory calculations
reaction probability
reactive trajectories
transition state geometry
vibrationally excited
surface reactions
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DOI,
RIS,
BibTex
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P. Alexa,
J. Lombardi,
P. Abufager,
H. Busnengo,
D. Grumelli,
V. Vyas,
F. Haase,
B. Lotsch,
et al.
Enhancing Hydrogen Evolution Activity of Au(111) in Alkaline Media through Molecular Engineering of a 2D Polymer
Angewandte Chemie - International Edition (cited By 0),
59(22),
8411-8415,
2020
alkalinity
catalyst activity
chemical bonds
density functional theory
electrocatalysis
electronic structure
gold
hydrogen
polymers
porous materials
renewable energy resources
surface chemistry
surface reactions
electrocatalytic reactions
evolution of hydrogens
hybrid catalysts
hydrogen evolution
hydrogen evolution reaction activities
molecular engineering
renewable energy source
ullmann-type couplings
hydrogen evolution reaction
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DOI,
RIS,
BibTex
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A. Peña-Torres,
H. Busnengo,
J. Juaristi,
P. Larregaray, and
C. Crespos
Energy Dissipation Effects on the Adsorption Dynamics of N 2 on W(100)
Journal of Physical Chemistry C (cited By 2),
123(5),
2900-2910,
2019
adsorption
dynamics
energy dissipation
molecules
phonons
photodissociation
potential energy
quantum chemistry
tungsten
van der waals forces
adsorption probabilities
comparison with experiments
dynamics calculations
electronic excitation
exchange-correlation functionals
generalized langevin oscillator models
quasiclassical trajectories
van der waals interaction
density functional theory
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DOI,
RIS,
BibTex
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G. Seminara,
I. Peludhero,
W. Dong,
A. Martínez, and
H. Busnengo
Molecular Dynamics Study of Molecular and Dissociative Adsorption Using System-Specific Force Fields Based on Ab Initio Calculations: CO/Cu(110) and CH 4/ Pt(110)
Topics in Catalysis (cited By 0),
62(1216),
1044-1052,
2019
calculations
chemisorption
copper compounds
dissociation
molecular dynamics
platinum compounds
reaction kinetics
surface reactions
ab initio calculations
molecular
dissociative adsorption
quasiclassical trajectories
reactive force field
selected examples
sticking probability
system specific
trajectory calculations
density functional theory
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DOI,
RIS,
BibTex
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O. Galparsoro,
H. Busnengo,
A. Martinez,
J. Juaristi,
M. Alducin, and
P. Larregaray
Energy dissipation to tungsten surfaces upon hot-atom and Eley-Rideal recombination of H2
Physical Chemistry Chemical Physics (cited By 2),
20(33),
21334-21344,
2018
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DOI,
RIS,
BibTex
Hola !!
A. Peña-Torres,
H. Busnengo,
J. Juaristi,
P. Larregaray, and
C. Crespos
Dynamics of N2 sticking on W(100): The decisive role of van der Waals interactions
Physical Chemistry Chemical Physics (cited By 5),
20(29),
19326-19331,
2018
article
simulation
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DOI,
RIS,
BibTex
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M. Ramos,
C. Díaz,
A. Martínez,
F. Martín, and
H. Busnengo
Thickness-Dependent Reactivity of O2 on Cu Layers Grown on Ru(0001) Surfaces
Journal of Physical Chemistry C (cited By 2),
122(27),
15529-15538,
2018
binding energy
copper
molecules
monolayers
potential energy
quantum chemistry
bimetallic surfaces
classical dynamics
diatomic molecules
electronic effects
physical mechanism
spin multiplicity
surface temperatures
theoretical methods
substrates
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DOI,
RIS,
BibTex
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D. Hötger,
P. Abufager,
C. Morchutt,
P. Alexa,
D. Grumelli,
J. Dreiser,
S. Stepanow,
P. Gambardella,
et al.
On-surface transmetalation of metalloporphyrins
Nanoscale (cited By 4),
10(45),
21116-21122,
2018
cobalt
complex networks
density functional theory
iron compounds
organometallics
porphyrins
scanning tunneling microscopy
x ray absorption spectroscopy
catalytic properties
chemical interactions
coordination environment
deposition of metals
free base porphyrins
metalation reaction
solvent free process
tetraphenylporphyrins
coordination reactions
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DOI,
RIS,
BibTex
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O. Galparsoro,
H. Busnengo,
J. Juaristi,
C. Crespos,
M. Alducin, and
P. Larregaray
Communication: Hot-atom abstraction dynamics of hydrogen from tungsten surfaces: The role of surface structure
Journal of Chemical Physics (cited By 8),
147(12),
2017
abstracting
atoms
molecular dynamics
surface structure
abstraction process
electron-hole pair excitation
h-scattering
incidence energy
initial conditions
mean free path
non-adiabatic
quasiclassical molecular dynamics
crystal atomic structure
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DOI,
RIS,
BibTex
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R. Pétuya,
P. Larrégaray,
C. Crespos,
P. Aurel,
H. Busnengo, and
A. Martínez
Scattering of atomic hydrogen off a H-covered W(110) surface: Hot-atom versus Eley-Rideal abstraction dynamics
Journal of Physical Chemistry C (cited By 19),
119(6),
3171-3179,
2015
abstracting
atoms
density functional theory
hydrogen
surface scattering
temperature
abstraction dynamics
abstraction mechanism
collision energies
low collision energy
quasiclassical trajectories
reaction mechanism
surface arrangement
vibrational distribution
tungsten
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DOI,
RIS,
BibTex
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P. Lustemberg,
M. Bosco,
A. Bonivardi,
H. Busnengo, and
M. Ganduglia-Pirovano
Insights into the Nature of Formate Species in the Decomposition and Reaction of Methanol over Cerium Oxide Surfaces: A Combined Infrared Spectroscopy and Density Functional Theory Study
Journal of Physical Chemistry C (cited By 21),
119(37),
21452-21464,
2015
catalysts
cerium compounds
chemical bonds
computation theory
density functional theory
hydrogen bonds
hydrogen production
infrared spectroscopy
methanol
oxygen vacancies
quantum theory
reforming reactions
statistical mechanics
steam reforming
thermodynamics
water gas shift
asymmetric stretching
ceria-based catalysts
density functional theory studies
stabilizing effects
stable configuration
surface concentration
surface oxygen vacancies
temperature programmed surface reaction
surface reactions
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DOI,
RIS,
BibTex
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P. Abufager,
G. Zampieri,
K. Reuter,
M. Martiarena, and
H. Busnengo
Long-range periodicity of S/Au(111) structures at low and intermediate coverages
Journal of Physical Chemistry C (cited By 15),
118(1),
290-297,
2014
coverage ranges
dft calculation
ground-state structures
hamiltonian approach
lateral interactions
relative stabilities
substrate relaxation
systematic analysis
ground state
calculations
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DOI,
RIS,
BibTex
Hola !!
M. Blanco-Rey,
J. Juaristi,
R. D. Muiño,
H. Busnengo,
G. Kroes, and
M. Alducin
Electronic friction dominates hydrogen hot-atom relaxation on Pd(100)
Physical Review Letters (cited By 79),
112(10),
2014
ab initio molecular dynamics simulation
dissociative adsorption
electronic excitation
electronic friction
electronic systems
excitation of electron-hole pairs
friction force
lattice motion
atoms
energy dissipation
molecular dynamics
friction
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DOI,
RIS,
BibTex
Hola !!
L. Sementa,
M. Wijzenbroek,
B. V. Kolck,
M. Somers,
A. Al-Halabi,
H. Busnengo,
R. Olsen,
G. Kroes,
et al.
Reactive scattering of H2 from Cu(100): Comparison of dynamics calculations based on the specific reaction parameter approach to density functional theory with experiment
Journal of Chemical Physics (cited By 53),
138(4),
2013
alignment parameter
associative desorptions
born-oppenheimer
cu(1 0 0)
cu(1 1 1)
density functionals
desorption energy
dihydrogen
dynamical model
dynamics calculations
elastic
inelastic scattering
functional theory
highly accurate
laser detection
low index
multiphoton ionization
orientational dependence
quadrupoles
quantum dynamics calculations
reactive scattering
rotational quantum numbers
rotational state
rovibrational state
specific reaction parameters
surface approximation
surface atoms
theoretical result
time-of-flight techniques
translational energy
vibrational quantum number
density functional theory
desorption
dynamics
experiments
inelastic scattering
light scattering
molecular beams
quantum chemistry
quantum theory
surface phenomena
copper
copper
hydrogen
algorithm
article
chemistry
comparative study
quantum theory
rotation
vibration
algorithms
copper
hydrogen
quantum theory
rotation
vibration
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DOI,
RIS,
BibTex
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M. Ramos,
M. Minniti,
C. Díaz,
D. Farías,
R. Miranda,
F. Martín,
A. Martínez, and
H. Busnengo
Environment-driven reactivity of H2 on PdRu surface alloys
Physical Chemistry Chemical Physics (cited By 13),
15(36),
14936-14940,
2013
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DOI,
RIS,
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Hola !!
M. Bonfanti,
M. Somers,
C. Díaz,
H. Busnengo, and
G.-J. Kroes
7D quantum dynamics of H2 scattering from Cu(111): The accuracy of the phonon sudden approximation
Zeitschrift fur Physikalische Chemie (cited By 16),
227(11),
1397-1420,
2013
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DOI,
RIS,
BibTex
Hola !!
X. Shen,
Y. Xiao,
W. Dong,
X. Yan, and
H. Busnengo
Molecular dynamics simulations based on reactive force-fields for surface chemical reactions
Computational and Theoretical Chemistry (cited By 5),
990,
152-158,
2012
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DOI,
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Y. Wang,
J. Solano-Canchaya,
M. Alcamí,
H. Busnengo, and
F. Martín
Commensurate solid-solid phase transitions in self-assembled monolayers of alkylthiolates lying on metal surfaces
Journal of the American Chemical Society (cited By 8),
134(32),
13224-13227,
2012
ab initio potential energy surface
au(1 1 1 )
carbon atoms
chain-chain interactions
head groups
lattice spacing
metal surfaces
molecular dynamics simulations
pt(111)
room temperature
sams
solid-solid phase transitions
temperature-induced
molecular dynamics
platinum
quantum chemistry
sulfur
self assembled monolayers
alkylthiolate derivative
carbon
platinum
self assembled monolayer
sulfur
thiol derivative
unclassified drug
ab initio calculation
article
chemical reaction
crystal structure
electronics
molecular dynamics
optical instrumentation
phase transition
room temperature
solid
temperature
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DOI,
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BibTex
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S. Sakong,
C. Mosch,
A. Lozano,
H. Busnengo, and
A. Groß
Lowering energy barriers in surface reactions through concerted reaction mechanisms
ChemPhysChem (cited By 18),
13(15),
3467-3471,
2012
calculations
catalysis
chemical bonds
density functional theory
hydrocarbons
surface chemistry
complex chemical reactions
concerted reactions
elementary reaction
first-principles calculation
methanol synthesis
periodic density functional theory calculations
rate-limiting steps
reaction mechanism
surface reactions
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DOI,
RIS,
BibTex
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P. Abufager,
J. S. Canchaya,
Y. Wang,
M. Alcamí,
F. Martín,
L. A. Soria,
M. Martiarena,
K. Reuter,
et al.
Theoretical study of the structure of self-assembled monolayers of short alkylthiolates on Au(111) and Ag(111): The role of induced substrate reconstruction and chain-chain interactions
Physical Chemistry Chemical Physics (cited By 21),
13(20),
9353-9362,
2011
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DOI,
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BibTex
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J. Canchaya,
Y. Wang,
M. Alcamí,
F. Martín, and
H. Busnengo
Study of the interaction between short alkanethiols from ab initio calculations
Physical Chemistry Chemical Physics (cited By 15),
12(27),
7555-7565,
2010
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C. Díaz,
E. Pijper,
R. Olsen,
H. Busnengo,
D. Auerbach, and
G. Kroes
Chemically accurate simulation of a prototypical surface reaction: h 2 dissociation on Cu(111)
Science (cited By 230),
326(5954),
832-834,
2009
copper
hydrogen
accuracy assessment
adsorption
catalysis
copper
hydrogen
adsorption
article
catalysis
chemical reaction
density functional theory
dissociation
energy
molecular dynamics
molecular interaction
priority journal
simulation
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DOI,
RIS,
BibTex
Hola !!
D. Barredo,
G. Laurent,
C. Díaz,
P. Nieto,
H. Busnengo,
A. Salin,
D. Farías, and
F. Martín
Experimental evidence of dynamic trapping in the scattering of H 2 from Pd(110)
Journal of Chemical Physics (cited By 17),
125(5),
2006
diffraction
numerical methods
palladium
potential energy
reflection
scattering
dynamic trapping
high-sensitivity
high-sensitivity set-ups
specular
hydrogen
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DOI,
RIS,
BibTex
Hola !!
C. Díaz,
M. Somers,
G. Kroes,
H. Busnengo,
A. Salin, and
F. Martín
Quantum and classical dynamics of H2 scattering from Pd(111) at off-normal incidence
Physical Review B - Condensed Matter and Materials Physics (cited By 23),
72(3),
2005
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DOI,
RIS,
BibTex
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M. Somers,
R. Olsen,
H. Busnengo,
E. Baerends, and
G. Kroes
Reactive scattering of H2 from Cu(100): Six-dimensional quantum dynamics results for reaction and scattering obtained with a new, accurately fitted potential-energy surface
Journal of Chemical Physics (cited By 24),
121(22),
11379-11387,
2004
approximation theory
chemisorption
copper
dissociation
gradient methods
hydrogen
potential energy
probability density function
dissociative chemisorption
generalized gradient approximation (gga)
potential energy surfaces (pes)
quantum dynamics
quantum theory
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DOI,
RIS,
BibTex
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D. Farías,
C. Díaz,
P. Rivière,
H. Busnengo,
P. Nieto,
M. Somers,
G. Kroes,
A. Salin,
et al.
In-plane and out-of-plane diffraction of H2 from metal surfaces
Physical Review Letters (cited By 65),
93(24),
2004
born-oppenheimer approximations
density functional theory (dft)
out-of-plane diffraction
potential energy surface (pes)
angle measurement
approximation theory
catalysts
deuterium
diffraction
dissociation
extrapolation
hydrogen
mathematical models
molecular beams
nickel compounds
palladium
phonons
potential energy
molecular dynamics
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DOI,
RIS,
BibTex
Hola !!
H. Busnengo,
E. Pijper,
M. Somers,
G. Kroes,
A. Salin,
R. Olsen,
D. Lemoine, and
W. Dong
Six-dimensional quantum and classical dynamics study of H2(v = 0,J = 0) scattering from Pd(1 1 1)
Chemical Physics Letters (cited By 61),
356(56),
515-522,
2002
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DOI,
RIS,
BibTex
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M. Sant'Anna,
W. Melo,
A. Santos,
V. D. Jesus,
M. Shah,
G. Sigaud,
E. Montenegro,
H. Busnengo,
et al.
Electronic capture by He2+ from atomic and molecular hydrogen
Physical Review A - Atomic, Molecular, and Optical Physics (cited By 6),
61(5),
527171-527179,
2000
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RIS,
BibTex
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M. Sant’Anna,
W. Melo,
A. Santos,
V. de Jesus,
M. Shah,
G. Sigaud,
E. Montenegro,
H. Busnengo,
et al.
Electronic capture by [Formula Presented] from atomic and molecular hydrogen
Physical Review A - Atomic, Molecular, and Optical Physics (cited By 0),
61(5),
9,
2000
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DOI,
RIS,
BibTex
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H. Busnengo,
S. Corchs, and
R. Rivarola
Single electron capture from molecular hydrogen targets by impact of protons and α particles
Physical Review A - Atomic, Molecular, and Optical Physics (cited By 22),
57(4),
2701-2707,
1998
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RIS,
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A. Martínez,
H. Busnengo,
R. Gayet,
J. Hanssen, and
R. Rivarola
Double electron capture in atomic collisions at intermediate and high collision energies: Contribution of capture into excited states
Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms (cited By 8),
132(2),
344-349,
1997
approximation theory
atomic physics
calculations
electron energy levels
helium
ions
mathematical models
numerical analysis
double electron capture
independent electron approximation
electron scattering
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DOI,
RIS,
BibTex
Hola !!
H. Busnengo,
S. Corchs, and
R. Rivarola
Differential cross sections for electron capture from [Formula Presented] within the continuum-distorted-wave approximation
Physical Review A - Atomic, Molecular, and Optical Physics (cited By 3),
56(1),
1042-1045,
1997
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DOI,
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BibTex
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H. Busnengo,
A. Martínez,
R. Rivarola, and
H. Tawara
Electron capture cross sections of interest for plasma diagnostics: The He2+ + He collisions
Journal of Physics B: Atomic, Molecular and Optical Physics (cited By 5),
30(22),
L805-L810,
1997
atoms
calculations
ions
monte carlo methods
plasma diagnostics
continuum distorted wave eikonal initial state
electron capture cross sections
electron energy levels
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DOI,
RIS,
BibTex
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S. Corchs,
H. Busnengo,
R. Rivarola, and
J. McGuire
Interference effects in collisions between heavy ions and molecular targets
Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms (cited By 12),
117(12),
41-46,
1996
approximation theory
calculations
charge transfer
dissociation
hydrogen
ions
mathematical models
molecular orientation
probability
targets
continuum distorted wave eikonal final state
differential cross sections
first born approximation
heavy ions
independent event model
interference effects
molecular targets
transfer excitation probability
high energy physics
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DOI,
RIS,
BibTex
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H. Busnengo,
S. Corchs,
R. Rivarola, and
J. McGuire
Influence of the molecular alignment on electron capture from H2 by O8+ projectiles
Nuclear Inst. and Methods in Physics Research, B (cited By 9),
98(14),
227-230,
1995
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DOI,
RIS,
BibTex
Conference Papers
Hola !!
C. Díaz,
E. Pijper,
R. Olsen,
H. Busnengo,
D. Auerbach, and
G. Kroes
First principles theory for reactive scattering of H2 from Cu(111)
Journal of Physics: Conference Series (cited By 0),
194(13),
2009
catalysis
computation theory
condensed matter physics
molecular beams
molecules
adiabatic models
cu(1 1 1)
density functionals
first-principles theory
metal surfaces
molecule surface
reaction probability
reactive scattering
surface reactions
URL,
DOI,
RIS,
BibTex
Hola !!
C. Diaz,
H. Busnengo,
P. Rivière,
F. Martín,
A. Salin,
P. Nieto, and
D. Farías
Theoretical and experimental study of the scattering of H2 from Pd(111)
Physica Scripta T (cited By 4),
110,
394-397,
2004
angular distribution
electron diffraction
molecular electronics
palladium compounds
elastic reflectivity
in-plane diffraction
incident energies
surface temperature
electron scattering
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DOI,
RIS,
BibTex
