Publications with the keyword "density functional theory"

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P. Lustemberg, P. Abufager, M. Martiarena, and H. Busnengo
Adsorption of methanethiol on au(1 1 1): Role of hydrogen bonds
Chemical Physics Letters (cited By 2), 610611, 381-387, 2014
hydrogen bonds density functional theory dimers au(1 1 1 ) bond scissions co-operative effects h-bonds methanethiol range dispersion transfer mechanisms dimers hydrogen bonds
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L. Gómez, V. Martín, J. Garcés, and J. Ferrón
A kinetically driven growth mechanism: AlF3over Cu(0 0 1)
Journal of Physics D: Applied Physics (cited By 6), 47(49), 2014
copper diffusion electronic structure free energy monte carlo methods adatom diffusion aluminum fluoride complex molecules free energy minimization growth mechanisms kinematic properties metropolis monte carlo solid surface density functional theory
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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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R. Casali, J. Lasave, M. Caravaca, S. Koval, C. Ponce, and R. Migoni
Ab initio and shell model studies of structural, thermoelastic and vibrational properties of SnO2 under pressure
Journal of Physics Condensed Matter (cited By 14), 25(13), 2013
density functional theory calculations orthorhombic distortion precise determinations pressure-induced transitions second order transition tetragonal symmetries vibrational properties zone-center phonons density functional theory lattice constants oxide minerals thermoelasticity tin calculations
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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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J. Lasave, S. Koval, R. Migoni, and N. Dalal
Ab initio studies of the para- and antiferroelectric structures and local polarized configurations in NH4H2PO4
Journal of Chemical Physics (cited By 2), 135(8), 2011
ab initio study antiferroelectrics bridge length charge flow different sizes electron spins energy barrier height experimental data first-principles calculation h-bonded isotopic effects matrix microregions paraelectrics polarized clusters polarized structures relative stabilities antiferroelectricity charge transfer density functional theory ion exchange protons calculations
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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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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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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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C. Stia, M.-P. Gaigeott, M.-A. D. Penhoat, R. Vuilleumier, O. Fojón, I. Tavernelli, and M.-F. Politis
Ultrafast dissociation of a core-ionized water molecule in liquid phase: Density functional theory based simulations
Journal of Physics: Conference Series (cited By 0), 194(10), 2009
atoms dissociation ionization molecules first-principles density functional theory intramolecular hydrogen ionized molecules liquid phase molecular dissociation solvation shell ultrafast dissociation water molecule density functional theory
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C. Arasa, H. Busnengo, A. Salin, and R. Sayós
Classical dynamics study of atomic oxygen sticking on the β-cristobalite (1 0 0) surface
Surface Science (cited By 20), 602(4), 975-985, 2008
density functional theory hydrogenation oxygen parameter estimation styrene temperature measurement aziridination kinetic models nitrilation oxygen atoms sticking probabilities potential energy surfaces
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J. Juaristi, M. Alducin, R. Muiño, H. Busnengo, and A. Salin
Role of electron-hole pair excitations in the dissociative adsorption of diatomic molecules on metal surfaces
Physical Review Letters (cited By 169), 100(11), 2008
approximation theory density functional theory electron emission molecular interactions potential energy surfaces diatomic molecules dissociative adsorption reactive dynamics molecular dynamics
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P. Lustemberg, M. Martiarena, A. Martínez, and H. Busnengo
The reaction pathways for HSCH3 adsorption on Au(111): A density functional theory study
Langmuir (cited By 41), 24(7), 3274-3279, 2008
activation energy adsorption density functional theory molecular dynamics atom bond reaction pathways reaction kinetics
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G. Bocan, R. D. Muio, M. Alducin, H. Busnengo, and A. Salin
The role of exchange-correlation functionals in the potential energy surface and dynamics of N2 dissociation on W surfaces
Journal of Chemical Physics (cited By 45), 128(15), 2008
density functional theory dissociation electron correlations exchange interactions interfacial energy potential energy surfaces chemisorption energies classical dynamics exchange correlation functionals six dimensional adiabatic potential energy surface (pes) molecular dynamics
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I. Tavernelli, M.-P. Gaigeot, R. Vuilleumier, C. Stia, M.-A. D. Penhoat, and M.-F. Politis
Time-dependent density functional theory molecular dynamics simulations of liquid water radiolysis
ChemPhysChem (cited By 39), 9(14), 2099-2103, 2008
atoms density of liquids dielectric devices ionization of liquids liquids molecular dynamics molecular orbitals molecular oxygen molecules petroleum tar radiation chemistry radiolysis coulomb explosion double ionization ionization process ionized molecules molecular dynamics simulations time dependent density functional theory unitary transformations water chemistry density functional theory
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J. Lasave, S. Koval, N. Dalal, and R. Migoni
Ab initio study of the microscopic mechanism leading to antiferroelectricity in NH4H2PO4 (ADP)
Ferroelectrics (cited By 1), 363(1), 13-20, 2008
ab initio study antiferroelectrics atomic displacement first-principles calculation low temperatures microscopic mechanisms mode patterns mulliken populations orbitals tetragonal crystal axis total energy antiferroelectricity atoms charge transfer density functional theory ion exchange mass transfer phase transitions
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P. Abufager, P. Lustemberg, C. Crespos, and H. Busnengo
DFT study of dissociative adsorption of hydrogen sulfide on Cu(111) and Au(111)
Langmuir (cited By 37), 24(24), 14022-14026, 2008
activation energy chemical bonds copper compounds density functional theory dissociation energy barriers gas adsorption sulfur compounds dissociation probability dissociation process dissociative adsorption high activation energy molecular adsorption molecular state reaction pathways sticking probability gold compounds
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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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J. Lasave, S. Koval, N. Dalal, and R. Migoni
Origin of antiferroelectricity in NH4H2PO4 from first principles
Physical Review Letters (cited By 37), 98(26), 2007
charge transfer density functional theory ferroelectricity low temperature effects phase transitions polarization afe transition fe-afe phase coexistence ferroelectric (fe) phase first principles calculations antiferroelectricity
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M. Alducin, R. D. Muiño, H. Busnengo, and A. Salin
Dissociative adsorption of N2 on W(1 1 0): Theoretical study of the dependence on the incidence angle
Surface Science (cited By 12), 601(18), 3726-3730, 2007
adsorption density functional theory dynamic analysis molecular beams potential energy dissociative adsorption low incidence angles nitrogen molecule surface dynamics gas dynamics
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A. Martínez, W. Dong, and H. Busnengo
Comparative study of H 2 adsorption on W(1 0 0)-c(2 × 2)Cu and W(1 0 0): Surface alloying effects
Applied Surface Science (cited By 4), 254, 82-86, 2007
activation analysis adsorption alloying copper density functional theory dissociation molecular beams activation barriers atomic adsorbed state dissociative adsorption surface alloying effects hydrogen
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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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H. Busnengo, E. Pijper, G. Kroes, and A. Salin
Rotational effects in dissociation of H2 on Pd(111): Quantum and classical study
Journal of Chemical Physics (cited By 48), 119(23), 12553-12562, 2003
adsorption calculations continuum mechanics energy transfer hydrogen palladium potential energy probability probability density function quantum theory rotation surfaces classical trajectory calculations density functional theory potential energy surface rotational effects six dimensional quantum dynamical calculations dissociation
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C. Rodriguez, G. Fabricius, M. Stachiotti, and N. Christensen
Pressure dependence of the electric-field gradients in Y Ba2Cu4O8
Physica C: Superconductivity and its Applications (cited By 2), 282287(3), 1619-1620, 1997
approximation theory electric fields pressure effects yttrium compounds density functional theory electric field gradients (efg) local density approximation (lda) oxide superconductors
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M. Stachiotti, C. Catlow, C. Rodriguez, and N. Christensen
Electronic structure and phonon behaviour under pressure in YBa2Cu4O8
Physica C: Superconductivity and its Applications (cited By 3), 269(34), 273-278, 1996
barium compounds electronic structure oxide superconductors phonons pressure effects yttrium compounds density functional theory hole transfer high temperature superconductors
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