Publications of Luigi Delle Site
All genres
Journal Article (93)
2005
Journal Article
38 (36), pp. 7893 - 7899 (2005)
On the upper bound of the electronic kinetic energy in terms of density functionals. Journal of Physics A: Mathematical and General
Journal Article
101 (6), pp. 733 - 739 (2005)
Multiscale modeling of polymers on a surface: From ab initio density functional calculations of molecular adsorption to large-scale properties. International Journal of Quantum Chemistry
Journal Article
17 (4), pp. L53 - L60 (2005)
Specific interaction of polymers with surface defects: structure formation of polycarbonate on nickel. Journal of Physics: Condensed Matter
Journal Article
38 (19), pp. 8078 - 8092 (2005)
Bisphenol A polycarbonate: Entanglement analysis from coarse-grained MD simulations. Macromolecules
Journal Article
38 (17), pp. 3869 - 3878 (2005)
Quantum-classical correspondence via a deformed kinetic operator. Journal of Physics A: Mathematical and General
Journal Article
123 (22), 224106 (2005)
Adaptive resolution molecular-dynamics simulation: Changing the degrees of freedom on the fly. The Journal of Chemical Physics
Journal Article
6 (9), pp. 1866 - 1871 (2005)
Dual-scale modeling of benzene adsorption onto Ni(111) and Au(111) surfaces in explicit water. ChemPhysChem
Journal Article
1 (1), pp. 78 - 82 (2005)
Adsorption of water molecules on flat and stepped nickel surfaces from first principles. Journal of Chemical Theory and Computation
Journal Article
70 (2), pp. 264 - 270 (2005)
Dynamic surface decoupling in a sheared polymer melt. EPL
Journal Article
123 (10), 104904 (2005)
Flow boundary conditions for chain-end adsorbing polymer blends. The Journal of Chemical Physics 2004
Journal Article
349 (1-4), pp. 218 - 226 (2004)
A procedure for calculating the many-particle Bohm quantum potential. Physica B-Condensed Matter
Journal Article
35 (3), pp. 289 - 295 (2004)
A note on the initial condition of the differential equation which defines Proper Quantum Topological Subspaces. Journal of Mathematical Chemistry
Journal Article
126 (9), pp. 2944 - 2955 (2004)
BPA-PC on a Ni(111) surface: The interplay between adsorption energy and conformational entropy for different chain-end modifications. Journal of the American Chemical Society
Journal Article
70 (11), 115401 (2004)
Effect of a step defect on the adsorption of benzene on the (221) surface of nickel: An ab initio study. Physical Review B 2003
Journal Article
67 (2), 021807 (2003)
Dual-resolution coarse-grained simulation of the bisphenol-A- polycarbonate/nickel interface. Physical Review E
Journal Article
67 (19), 193406 (2003)
Adsorption energies and geometries of phenol on the (111) surface of nickel: An ab initio study. Physical Review B 2002
Journal Article
313 (3-4), pp. 453 - 455 (2002)
Bohm's particle on an interatomic surface: a brief note. Physica A: Statistical Mechanics and its Applications
Journal Article
89 (15), 156103 (2002)
Polymers near metal surfaces: Selective adsorption and global conformations. Physical Review Letters
Journal Article
67 (4), pp. 411 - 417 (2002)
A partial differential equation which describes an interatomic surface. IMA Journal of Applied Mathematics
Journal Article
107 (6), pp. 378 - 380 (2002)
Bader's interatomic surfaces are unique. Theoretical Chemistry Accounts