On metallic clusters squeezed in atomic cages
M. Apostol
Materials Theory papers — page 3
mtrl-thBrowse archive
Mechanism of Poisoning the Catalytic Activity of Pd(100) by a Sulfur Adlayer
Steffen Wilke, Matthias SchefflerFirst-principles study of stability and vibrational properties of tetragonal PbTiO3
Alberto Garcia, David VanderbiltA Model for the Elasticity of Compressed Emulsions
Martin-Daniel Lacasse, Gary S. Grest, Dov Levine et al.Deformation of Small Compressed Droplets
Martin-Daniel Lacasse, Gary S. Grest, Dov LevineVibrational Spectra of Defects in Silicon: An Orbital Radii Approach
H. C. Verma, George C. John, Vijay A. SinghSix-Dimensional Quantum Dynamics of Adsorption and Desorption of H2 at Pd(100): No Need for a Molecular Precursor Adsorption State
Axel Gross, Steffen Wilke, Matthias SchefflerDynamical Quantum Processes of Molecular Beams at Surfaces: Dissociative Adsorption of Hydrogen on Metal Surfaces
Axel GrossDensity functional theory study of Na at Al(111) and O at Ru(0001)
Catherine StampflApplications of a tight-binding total energy method for transition and noble metals: Elastic Constants, Vacancies, and Surfaces of Monatomic Metals
Michael J. Mehl, Dimitrios A. PapaconstantopoulosStatistical Properties of the Dense Hydrogen Plasma: an ab initio Molecular Dynamics Investigation
Jorge Kohanoff, Jean-Pierre HansenThird order dielectric susceptibility in a model quantum paraelectric
R. Martonak, E. TosattiThe Structure, Dynamics and Electronic Structure of Liquid Ag-Se Alloys Investigated by Ab Initio Simulation
F. Kirchhoff, J. M. Holender, M. J. GillanDevelopment of a Kohn-Sham like potential in the Self-Consistent Atomic Deformation Model
M. J. Mehl, L. L. Boyer, H. T. StokesSemiconductor effective charges from tight-binding theory
J. Bennetto, David VanderbiltCoulomb interaction and ferroelectric instability of BaTiO3
Ph. Ghosez, X. Gonze, J. -P. MichenaudLinear-Response Calculation of Electron-Phonon Coupling Parameters
Amy Y. Liu, Andrew A. QuongSeparable Dual Space Gaussian Pseudo-potentials
S. Goedecker, M. Teter, J. HutterWetting of the Au(110) substrate: Homoepitaxial islands and layers
G. BilalbegovicFirst-Principles Calculation of the Structure of Mercury
Michael J. MehlFormation Energy, Stress, and Relaxations of Low-Index Rhodium Surfaces
Alessio Filippetti, Vincenzo Fiorentini, Kurt Stokbro et al.Role of Self-Interaction Effects in the Geometry Optimization of Small Metal Clusters
Jorge M. Pacheco, Walter Ekardt, Wolf-Dieter SchoeneThe Effective Particle-Hole Interaction and the Optical Response of Simple Metal Clusters
Walter Ekardt, Jorge M. PachecoScattering of rare-gas atoms at a metal surface: evidence of anticorrugation of the helium-atom potential-energy surface and the surface electron density
Max Petersen, Steffen Wilke, Paolo Ruggerone et al.Adlayer core-level shifts of admetal monolayers on transition metal substrates and their relation to the surface chemical reactivity
Dieter Hennig, Maria Veronica Ganduglia-Pirovano, Matthias Scheffler