Publications with the keyword "calculations"

Hola !!

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
URL, DOI, RIS, BibTex

Hola !!

M. Graf, M. Sepliarsky, M. Stachiotti, and S. Tinte
Development of an atomic level model for BiFeO3 from first-principles
Ferroelectrics (cited By 2), 461(1), 61-67, 2014
ferroelectricity molecular dynamics phase transitions ab initio calculations atomistic simulations first-order phase transitions molecular dynamics simulations multiferroics structural behaviors temperature behavior calculations
URL, DOI, RIS, BibTex

Hola !!

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
URL, DOI, RIS, BibTex

Hola !!

R. Machado, M. Sepliarsky, and M. Stachiotti
First-principles calculations of structural properties of NaNbO 3
Ferroelectrics (cited By 1), 427(1), 98-104, 2012
ab initio different structure exchange-correlation functionals first-principles calculation generalized gradient approximations structural behaviors structural instability total energy calculation ferroelectricity niobium oxide phase stability sodium calculations
URL, DOI, RIS, BibTex

Hola !!

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
URL, DOI, RIS, BibTex

Hola !!

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
URL, DOI, RIS, BibTex

Hola !!

G. Colizzi, J. Kohanoff, J. Lasave, and R. Migoni
Phonons, instabilities and origin of polarization in KDP crystals
Ferroelectrics (cited By 6), 401(1), 200-206, 2010
calculations ferroelectric materials phonons polarization atoms displacement born effective charge electronic natures ferroelectric phase ferroelectric transition off-diagonal components paraelectric phase spontaneous polarizations ferroelectricity
URL, DOI, RIS, BibTex

Hola !!

S. Koval, J. Lasave, J. Kohanoff, and R. Migoni
Shell model study of local and global energy barriers in KDP
Ferroelectrics (cited By 3), 401(1), 103-109, 2010
ab initio ab initio calculations cluster sizes different sizes energy profile ferroelectric global instability interaction parameters kdp local distortion mode patterns paraelectrics phase matrix quantitative agreement shell model shell models calculations ferroelectricity hydrogen hydrogen bonds shells (structures) ferroelectric materials
URL, DOI, RIS, BibTex

Hola !!

O. Fojón, A. Palacios, J. Fernández, R. Rivarola, and F. Martín
Interferences in the photoelectron spectrum of H2+ molecules at high energy
Physics Letters, Section A: General, Atomic and Solid State Physics (cited By 30), 350(56), 371-374, 2006
calculations ground state molecules photoelectrons photoionization photons ab initio calculations b-spline basis function hydrogen molecule interference effects interferences lcao approximation oscillatory behaviors photoelectron spectrum photoelectron spectroscopy
URL, DOI, RIS, BibTex

Hola !!

C. Díaz, H. Busnengo, F. Martin, and A. Salin
Angular distribution of H2 molecules scattered from the Pd(111) surface
Journal of Chemical Physics (cited By 28), 118(6), 2886-2892, 2003
atomic physics calculations electron energy levels hydrogen hydrogen bonds isotopes molecular vibrations palladium probability quantum theory surface structure angular distribution atom scattering molecular rotation molecular scattering molecular dynamics
URL, DOI, RIS, BibTex

Hola !!

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
URL, DOI, RIS, BibTex

Hola !!

M. Galassi, R. Rivarola, P. Fainstein, and N. Stolterfoht
Young-type interference patterns in electron emission spectra produced by impact of swift ions on H2 molecules
Physical Review A - Atomic, Molecular, and Optical Physics (cited By 82), 66(5), 052705/1-052705/4, 2002
approximation theory calculations electron emission electron spectroscopy electron transitions hamiltonians hydrogen impact ionization ions mathematical models molecular structure electron emission spectra molecular distorted wave model young type interference patterns molecular dynamics
URL, RIS, BibTex

Hola !!

L. Opradolce, R. McCarroll, and R. Piacentini
Collisions between multiply charged ions: The He2+-C3+ case
Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms (cited By 3), 132(2), 302-305, 1997
approximation theory calculations carbon charge transfer helium quantum theory collision dynamics single charge transfer ions
URL, DOI, RIS, BibTex

Hola !!

O. Fojón, R. Gayet, J. Hanssen, P. Hervieux, and R. Rivarola
Positronium formation produced in collisions of fast positrons with atoms (ions)
Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms (cited By 0), 132(2), 331-334, 1997
approximation theory atoms calculations hydrogen ions potassium collisions of fast positrons positronium positrons scaling laws total cross sections atomic physics
URL, DOI, RIS, BibTex

Hola !!

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
URL, DOI, RIS, BibTex

Hola !!

S. Koval and C. Gazza
Validity ranges of the adiabatic and anti-adiabatic approximations in a three-site cluster model
Journal of Physics Condensed Matter (cited By 0), 9(11), 2443-2451, 1997
approximation theory atoms calculations electron energy levels electronic structure electrons infrared spectroscopy light absorption mathematical models phonons adiabatic approximation anti-adiabatic approximation electron-electron interaction electron-phonon interaction holstein-hubbard model infrared absorption spectrum infrared coupling polaronic effects three-site cluster model yttrium compounds
URL, DOI, RIS, BibTex

Hola !!

G. Sánchez and J. Feugeas
The thermal evolution of targets under plasma focus pulsed ion implantation
Journal of Physics D: Applied Physics (cited By 62), 30(6), 927-936, 1997
argon calculations copper finite difference method geometry mathematical models nitrogen plasmas stainless steel surface treatment titanium tribology continuous energy spectrum ion beam incidence pulsed ion implantation thermal relaxation ion implantation
URL, DOI, RIS, BibTex

Hola !!

G. Olivera, R. Rivarola, and P. Fainstein
Let and ω-values of water vapor under antiproton irradiation
Radiation Physics and Chemistry (cited By 2), 49(5), 515-519, 1997
water article ionization kinetics linear energy transfer proton radiation radiation energy water vapor approximation theory calculations energy transfer protons vapors water antiproton irradiation distorted wave approximation heavy particle beams linear energy transfer water vapor irradiation
URL, DOI, RIS, BibTex

Hola !!

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
URL, DOI, RIS, BibTex

Hola !!

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
URL, DOI, RIS, BibTex

Hola !!

O. Lambri
Experimental verification of the behaviour of the different expressions for measuring amplitude dependent damping
Journal De Physique. IV : JP (cited By 5), 6(8), C8-313-C8-316, 1996
calculations mechanical variables measurement oscillations pendulums amplitude dependent damping forced oscillation free decay intrinsic damping moment of inertia sustained oscillation torsion pendulum damping
URL, DOI, RIS, BibTex

Hola !!

A. Greco and A. Dobry
Stability of correlated electronic systems under the influence of the electron-phonon interaction
Solid State Communications (cited By 4), 99(7), 473-477, 1996
antiferromagnetism approximation theory calculations degrees of freedom (mechanics) electron transport properties electronic density of states electrons mathematical models molecular dynamics phonons system stability vectors adiabatic approximation antiferromagnetic exchange interactions correlated electronic system electron phonon interaction exact diagonalization technique hilbert space holstein hubbard-hostein models high temperature superconductors
URL, DOI, RIS, BibTex

Hola !!

A. Aligia, S. Koval, and R. Migoni
Simple electronic model for oxygen nonstoichiometry in La2-xSrxCuO4-y
Solid State Communications (cited By 1), 95(1), 21-24, 1995
average madelung potential covalent energy electrostatic energy calculations electrostatics energy dissipation high temperature superconductors ions mathematical models oxygen point defects probability strontium lanthanum compounds
URL, DOI, RIS, BibTex

Hola !!

G. Sánchez, G. Grigioni, and J. Feugeas
Thermal effect of ion implantation with ultra-short ion beams
Surface and Coatings Technology (cited By 23), 70(23), 181-186, 1995
calculations copper alloys finite difference method heating ion beams nitrogen plasma guns spectroscopy stainless steel thermal effects thermal gradients titanium alloys detonation mode heating rate ion implanter systems melting layers optical spectroscopy ultra short ion beams ion implantation
URL, DOI, RIS, BibTex

Hola !!

G. Kaufmann, S. Brühl, and J. Feugeas
Holographic interferometry applied to the study of residual deformations induced by a pulsed ion implanter
Surface and Coatings Technology (cited By 2), 70(23), 187-190, 1995
calculations deformation ion implantation mathematical models nitrogen plasma devices specimen preparation stainless steel carrier fringes pulsed ion implanter residual deformations holographic interferometry
URL, DOI, RIS, BibTex

Hola !!

G. Kaufmann, S. Brühl, G. Galizzi, and J. Feugeas
Evaluation of residual deformations generated by a pulsed ion implanter using interferometric phase measurement
Optics and Laser Technology (cited By 6), 27(1), 57-63, 1995
algorithms automata theory calculations deformation fourier transforms ion implantation mathematical models residual stresses cellular automata fringe analysis interferograms interferometric phase measurement pulsed ion implanter residual deformation holographic interferometry
URL, DOI, RIS, BibTex

Hola !!

S. Koval and A. Greco
Strong correlations, frozen-phonons and double-well potential in the Cu O chains of Y Ba2Cu3O7-δ: An exact diagonalization approach
Solid State Communications (cited By 3), 90(1), 17-21, 1994
calculations copper oxides correlation methods electron energy levels electrons infrared spectroscopy mathematical models phonons quantum theory raman scattering stability coulomb repulsion diagonalization double well potential electron phonon coupling electron phonon interaction frozen phonons peierls hubbard model high temperature superconductors
URL, DOI, RIS, BibTex

Hola !!

Z. Chen, B. Esry, C. Lin, and R. Piacentini
Excitation and ionization of h(2s) by proton impact
Journal of Physics B: Atomic, Molecular and Optical Physics (cited By 9), 27(12), 2511-2520, 1994
atomic orbital expansion method dipole moment excitation approximation theory atoms calculations electron energy levels hydrogen ionization numerical methods protons atomic physics
URL, DOI, RIS, BibTex