Publikationen von Luigi Delle Site

Böckmann, M.; Peter, C.; Delle Site, L.; Doltsinis, N. L.; Kremer, K.; Marx, D.: Atomistic force field for azobenzene compounds adapted for QM/MM simulations with applications to liquids and liquid crystals. Journal of Chemical Theory and Computation 3 (5), S. 1789 - 1802 (2007)

Delle Site, L.: Levy-Lieb constrained-search formulation as a minimization of the correlation functional. Journal of Physics A: Mathematical and Theoretical 40 (11), S. 2787 - 2792 (2007)

Delle Site, L.: Some fundamental problems for an energy-conserving adaptive-resolution molecular dynamics scheme. Physical Review E 76 (4), 047701 (2007)

Delle Site, L.; Ghiringhelli, L. M.; Andreussi, O.; Donadio, D.; Parrinello, M.: The interplay between surface-water and hydrogen bonding in a water adlayer on Pt(111) and Ag(111). Journal of Physics: Condensed Matter 19 (24), 242101 (2007)

Ghiringhelli, L. M.; Caputo, R.; Delle Site, L.: Phenol near Ni(111), Ni(110), and Ni(221) surfaces in a vertical ring geometry: A density functional study of the oxygen-surface bonding and O-H cleavage. Physical Review B 75 (11), 113403 (2007)

Ghiringhelli, L. M.; Caputo, R.; Delle Site, L.: Alkanethiol headgroup on metal (111)-surfaces: general features of the adsorption onto group 10 and 11 transition metals. Journal of Physics: Condensed Matter 19 (17), 176004 (2007)

Hamilton, I. P.; Mosna, R. A.; Delle Site, L.: Classical kinetic energy, quantum fluctuation terms and kinetic-energy functionals. Theoretical Chemistry Accounts 118 (2), S. 407 - 415 (2007)

Krekeler, C.; Delle Site, L.: Solvation of positive ions in water: the dominant role of water-water interaction. Journal of Physics: Condensed Matter 19 (19), 192101 (2007)

Praprotnik, M.; Delle Site, L.; Kremer, K.: A macromolecule in a solvent: Adaptive resolution molecular dynamics simulation. The Journal of Chemical Physics 126 (13), 134902 (2007)

Praprotnik, M.; Kremer, K.; Delle Site, L.: Adaptive molecular resolution via a continuous change of the phase space dimensionality. Physical Review E 75 (1), 017701 (2007)

Praprotnik, M.; Kremer, K.; Delle Site, L.: Fractional dimensions of phase space variables: a tool for varying the degrees of freedom of a system in a multiscale treatment. Journal of Physics A: Mathematical and Theoretical 40 (15), S. F281 - F288 (2007)

Praprotnik, M.; Matysiak, S.; Delle Site, L.; Kremer, K.; Clementi, C.: Adaptive resolution simulation of liquid water. Journal of Physics: Condensed Matter 19 (29), 292201 (2007)

Schravendijk, P.; Ghiringhelli, L. M.; Delle Site, L.; van der Vegt, N. F. A.: Interaction of hydrated amino acids with metal surfaces: A multiscale modeling description. The Journal of Physical Chemistry C 111 (6), S. 2631 - 2642 (2007)

Delle Site, L.: An analytic expression for the electronic correlation term of the kinetic functional. Journal of Physics A: Mathematical and General 39 (12), S. 3047 - 3057 (2006)

Ghiringhelli, L. M.; Schravendijk, P.; Delle Site, L.: Adsorption of alanine on a Ni(111) surface: A multiscale modeling oriented density functional study. Physical Review B 74 (3), 035437 (2006)

Krekeler, C.; Hess, B.; Delle Site, L.: Density functional study of ion hydration for the alkali metal ions (Li+,Na+,K+) and the halide ions (F-,Br-,Cl-). The Journal of Chemical Physics 125 (5), 054305 (2006)

Mosna, R. A.; Hamilton, I. P.; Delle Site, L.: Variational approach to dequantization. Journal of Physics A: Mathematical and General 39 (14), S. L229 - L235 (2006)

Murakhtina, T.; Delle Site, L.; Sebastiani, D.: Vibrational frequencies of water adsorbed on (111) and (221) nickel surfaces from first principle calculations. ChemPhysChem 7 (6), S. 1215 - 1219 (2006)

Praprotnik, M.; Delle Site, L.; Kremer, K.: Adaptive resolution scheme for efficient hybrid atomistic-mesoscale molecular dynamics simulations of dense liquids. Physical Review E 73 (6), 066701 (2006)

Andrienko, D.; Leon, S.; Delle Site, L.; Kremer, K.: Adhesion of polycarbonate blends on a nickel surface. Macromolecules 38 (13), S. 5810 - 5816 (2005)