Publikationen von Luigi Delle Site

Delle Site, L.: On the upper bound of the electronic kinetic energy in terms of density functionals. Journal of Physics A: Mathematical and General 38 (36), S. 7893 - 7899 (2005)

Delle Site, L.; Kremer, K.: 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 101 (6), S. 733 - 739 (2005)

Delle Site, L.; Leon, S.; Kremer, K.: Specific interaction of polymers with surface defects: structure formation of polycarbonate on nickel. Journal of Physics: Condensed Matter 17 (4), S. L53 - L60 (2005)

Leon, S.; van der Vegt, N.; Delle Site, L.; Kremer, K.: Bisphenol A polycarbonate: Entanglement analysis from coarse-grained MD simulations. Macromolecules 38 (19), S. 8078 - 8092 (2005)

Mosna, R. A.; Hamilton, I. P.; Delle Site, L.: Quantum-classical correspondence via a deformed kinetic operator. Journal of Physics A: Mathematical and General 38 (17), S. 3869 - 3878 (2005)

Praprotnik, M.; Delle Site, L.; Kremer, K.: Adaptive resolution molecular-dynamics simulation: Changing the degrees of freedom on the fly. The Journal of Chemical Physics 123 (22), 224106 (2005)

Schravendijk, P.; van der Vegt, N.; Delle Site, L.; Kremer, K.: Dual-scale modeling of benzene adsorption onto Ni(111) and Au(111) surfaces in explicit water. ChemPhysChem 6 (9), S. 1866 - 1871 (2005)

Sebastiani, D.; Delle Site, L.: Adsorption of water molecules on flat and stepped nickel surfaces from first principles. Journal of Chemical Theory and Computation 1 (1), S. 78 - 82 (2005)

Zhou, X.; Andrienko, D.; Delle Site, L.; Kremer, K.: Dynamic surface decoupling in a sheared polymer melt. EPL 70 (2), S. 264 - 270 (2005)

Zhou, X.; Andrienko, D.; Delle Site, L.; Kremer, K.: Flow boundary conditions for chain-end adsorbing polymer blends. The Journal of Chemical Physics 123 (10), 104904 (2005)

Delle Site, L.: A procedure for calculating the many-particle Bohm quantum potential. Physica B-Condensed Matter 349 (1-4), S. 218 - 226 (2004)

Delle Site, L.: A note on the initial condition of the differential equation which defines Proper Quantum Topological Subspaces. Journal of Mathematical Chemistry 35 (3), S. 289 - 295 (2004)

Delle Site, L.; Leon, S.; Kremer, K.: 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 126 (9), S. 2944 - 2955 (2004)

Delle Site, L.; Sebastiani, D.: Effect of a step defect on the adsorption of benzene on the (221) surface of nickel: An ab initio study. Physical Review B 70 (11), 115401 (2004)

Abrams, C. F.; Delle Site, L.; Kremer, K.: Dual-resolution coarse-grained simulation of the bisphenol-A- polycarbonate/nickel interface. Physical Review E 67 (2), 021807 (2003)

Delle Site, L.; Alavi, A.; Abrams, C. F.: Adsorption energies and geometries of phenol on the (111) surface of nickel: An ab initio study. Physical Review B 67 (19), 193406 (2003)

Delle Site, L.: Bohm's particle on an interatomic surface: a brief note. Physica A: Statistical Mechanics and its Applications 313 (3-4), S. 453 - 455 (2002)

Delle Site, L.; Abrams, C. F.; Alavi, A.; Kremer, K.: Polymers near metal surfaces: Selective adsorption and global conformations. Physical Review Letters 89 (15), 156103 (2002)

Delle Site, L.: A partial differential equation which describes an interatomic surface. IMA Journal of Applied Mathematics 67 (4), S. 411 - 417 (2002)

Delle Site, L.: Bader's interatomic surfaces are unique. Theoretical Chemistry Accounts 107 (6), S. 378 - 380 (2002)