Publications with the keyword "probability density function"

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M. Alducin, R. D. Muiño, H. Busnengo, and A. Salin
Low sticking probability in the nonactivated dissociation of N2 molecules on W(110)
Journal of Chemical Physics (cited By 39), 125(14), 2006
density functional calculations dissociation probability low sticking probability potential energy surface dissociation molecular dynamics potential energy probability density function statistics nitrogen
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N. Pineau, H. Busnengo, J. Rayez, and A. Salin
Relaxation of hot atoms following H2 dissociation on a Pd(111) surface
Journal of Chemical Physics (cited By 24), 122(21), 2005
density-functional theory energy relaxation hot atoms interaction potentials dissociation energy dissipation heating hydrogen mathematical models molecular vibrations palladium potential energy probability density function surfaces thermal effects relaxation processes
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P. Rivière, H. Busnengo, and F. Martín
Adsorption and scattering of H2 and D2 by NiAl(110)
Journal of Chemical Physics (cited By 31), 123(7), 2005
adsorption deuterium diffraction dissociation probability density function reaction kinetics energy scaling potential energy surface (pes) quasiclassical dynamics six dimensional hydrogen
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P. Rivière, H. Busnengo, and F. Martín
Density functional theory study of H and H2 interacting with NiAl(110)
Journal of Chemical Physics (cited By 42), 121(2), 751-760, 2004
activation energy degrees of freedom (mechanics) dissociation molecular beams potential energy probability density function surface phenomena energetic corrugation energy barriers potential energy surface (pes) vibrational softening nickel compounds
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H. Busnengo, W. Dong, and A. Salin
Trapping, molecular adsorption, and precursors for nonactivated chemisorption
Physical Review Letters (cited By 61), 93(23), 2004
generalized langevin oscillator (glo) model molecular adsorption potential energy surface (pes) surface temperatures adsorption chemisorption electron energy loss spectroscopy energy transfer mathematical models potential energy probability density function temperature programmed desorption molecular dynamics
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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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M. D. Césare, H. Busnengo, W. Dong, and A. Salin
Role of dynamic trapping in H2 dissociation and reflection on Pd surfaces
Journal of Chemical Physics (cited By 61), 118(24), 11226-11234, 2003
adsorption dissociation interpolation palladium potential energy probability density function reflection dynamic trapping hydrogen
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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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S. Koval, J. Kohanoff, R. Migoni, and E. Tosatti
Ferroelectricity and Isotope Effects in Hydrogen-Bonded KDP Crystals
Physical Review Letters (cited By 97), 89(18), 2002
composition effects crystals electron tunneling ferroelectricity hydrogen bonds isotopes mathematical models probability density function protons quantum theory deuteration isotope effects lattice expansion nuclear quantum effects potassium dihydrogen phosphate proton probability density potassium compounds
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J. Kohanoff, S. Koval, D. Estrin, D. Laria, and Y. Abashkin
Concertedness and solvent effects in multiple proton transfer reactions: the formic acid dimer in solution
Journal of Chemical Physics (cited By 25), 112(21), 9498-9508, 2000
activation energy charge transfer computer simulation dimers hydrogen bonds mathematical models molecular dynamics molecular structure probability density function quantum theory water formic acid dimer minimum energy path multiple proton transfer potential energy surface solvation solvent polarization protons
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