Publications with the keyword "quantum chemistry"

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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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L. Martini, D. Boll, and O. Fojón
Interferences in the photoionization of water molecules
Journal of Physics B: Atomic, Molecular and Optical Physics (cited By 1), 52(10), 2019
photoelectrons photoionization photons polarization quantum chemistry water coherent emission interference effects interferences linearly-polarized radiations polarization vectors slater-type orbitals three-center effects total differential cross section molecules
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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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A. Lobos and S. Sarma
Tunneling transport in NSN Majorana junctions across the topological quantum phase transition
New Journal of Physics (cited By 13), 17(6), 2015
hybrid systems nanowires phase diagrams phase transitions quantum chemistry quantum theory scanning tunneling microscopy superconducting materials topology transparency transport properties bound state electrical transport properties external magnetic field non-perturbative effects quantum phase transitions semiconductor nanowire transport measurements zero bias conductance peaks semiconductor junctions
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R. Pétuya, P. Larrégaray, C. Crespos, H. Busnengo, and A. Martínez
Dynamics of H2 Eley-Rideal abstraction from W(110): Sensitivity to the representation of the molecule-surface potential
Journal of Chemical Physics (cited By 12), 141(2), 2014
abstracting degrees of freedom (mechanics) density functional theory dynamics molecules potential energy quantum chemistry surface potential experimental conditions functional forms london-eyring-polanyi-sato molecule surface projectile energy quasi-classical-trajectory calculations reaction exothermicity vibrational state distributions tungsten
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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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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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Y. Xiao, W. Dong, and H. Busnengo
Reactive force fields for surface chemical reactions: A case study with hydrogen dissociation on Pd surfaces
Journal of Chemical Physics (cited By 23), 132(1), 2010
ab initio molecular dynamics methods ab initio molecular dynamics simulation benchmark system bond orders force fields hydrogen dissociation molecular dynamics simulations orders of magnitude parametrizations pd(110) reacting system reaction dynamics reactive force field second moment approximations surface chemical reactions computational efficiency density functional theory dissociation dynamics grafting (chemical) molecular dynamics palladium quantum chemistry reaction kinetics synthesis (chemical) surface reactions
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C. Díaz, R. Olsen, H. Busnengo, and G. Kroes
Dynamics on six-dimensional potential energy surfaces for H 2/Cu(111): Corrugation reducing procedure versus modified shepard interpolation method and PW91 versus RPBE
Journal of Physical Chemistry C (cited By 39), 114(25), 11192-11201, 2010
classical reactions cu(1 1 1) dft calculation exchange-correlations first-principles functionals generalized gradient approximations high-dimensional interpolation method lower energies rotational excitation scattering probabilities surface science total energy vibrational excitation density functional theory holographic interferometry interpolation potential energy quantum chemistry potential energy surfaces
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R. Sayós, V. Moron, C. Arasa, and H. Busnengo
Theoretical dynamics study of several atomic and molecular oxygen processes over a silica surface
European Space Agency, (Special Publication) ESA SP (cited By 3), 659, 2009
ab initio atomic oxygen collision energies cristobalite dissociative channels incident angles initial conditions main process quasi-classical trajectory method reaction dynamics reaction probability si atoms silica surface surface temperatures atoms density functional theory dissociation dynamics potential energy potential energy surfaces quantum chemistry silica silicate minerals molecular oxygen
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B. Gervais, E. Giglio, L. Adoui, A. Cassimi, D. Duflot, and M. Galassi
The H2 O2+ potential energy surfaces dissociating into H+ / OH+: Theoretical analysis of the isotopic effect
Journal of Chemical Physics (cited By 17), 131(2), 2009
ab initio angular momentum distribution bending angle bond breakage dication dissociation channels dissociation dynamics franck-condon transitions initial conditions isotopic effects isotopic ratios kinetic energy release multireference configuration interaction methods water molecule angular distribution dissociation isotopes potential energy surfaces quantum chemistry sulfur compounds surface phenomena potential energy
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C. Arasa, V. Morón, H. Busnengo, and R. Sayós
Eley-Rideal reaction dynamics between O atoms on β-cristobalite (1 0 0) surface: A new interpolated potential energy surface and classical trajectory study
Surface Science (cited By 15), 603(17), 2742-2751, 2009
atomic oxygen catalycity classical trajectories cristobalite eley-rideal reaction activation energy atoms oxygen potential energy potential energy surfaces quantum chemistry silicate minerals surface reactions trajectories density functional theory
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C. Ramírez and H. Busnengo
Comparative dynamical study of the HD and H2 isotopomers interacting with Pd(1 1 1) and Cu(1 1 0) surfaces
Surface Science (cited By 4), 603(21), 3171-3178, 2009
adsorption probabilities classical trajectories cu(1 0 0) cu(1 1 0) density functional theory calculations dissociative adsorption experimental values impact energy isotopic effects isotopomers mass distribution pd(1 1 1) rotational energy distribution rotational excitation rotational temperature scattering process translational energy zero-point energies adsorption density functional theory isotopes molecular dynamics molecules palladium potential energy potential energy surfaces quantum chemistry probability
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M. Daghofer, A. Moreo, J. Riera, E. Arrigoni, D. Scalapino, and E. Dagotto
Model for the magnetic order and pairing channels in Fe pnictide superconductors
Physical Review Letters (cited By 121), 101(23), 2008
chemical bonds electric conductivity molecular orbitals quantum chemistry superconducting materials superconductivity wave functions computational techniques hopping amplitudes magnetic orders orbital models orbital overlaps pnictide small clusters spin singlets square clusters spin dynamics
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M. Alducin, H. Busnengo, and R. Muiño
Dissociative dynamics of spin-triplet and spin-singlet O2 on Ag(100)
Journal of Chemical Physics (cited By 31), 129(22), 2008
density functional theory dissociation dynamics ground state molecular dynamics molecules potential energy potential energy surfaces quantum chemistry silver classical trajectories incidence energies singlet excited states surface interactions spin dynamics
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R. V. Willigen, M. Somers, H. Busnengo, and G. Kroes
The dependence of dissociative chemisorption of H2 on Pd(1 1 1) on H2 rotation: A six-dimensional quantum dynamics study
Chemical Physics Letters (cited By 6), 393(13), 166-172, 2004
hydrogen palladium article calculation density functional theory dissociation molecular dynamics molecular physics quantum chemistry rotation
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M. Torio, H. Ceccatto, and A. Aligia
Phase diagram of the Hubbard chain with two atoms per cell
Physical Review B - Condensed Matter and Materials Physics (cited By 52), 64(12), 2001
perovskite article dimerization energy transfer geometry phase transition polarization quantum chemistry
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