Publikationen von Luigi Delle Site
Alle Typen
Zeitschriftenartikel (93)
41.
Zeitschriftenartikel
3 (5), S. 1789 - 1802 (2007)
Atomistic force field for azobenzene compounds adapted for QM/MM simulations with applications to liquids and liquid crystals. Journal of Chemical Theory and Computation 42.
Zeitschriftenartikel
40 (11), S. 2787 - 2792 (2007)
Levy-Lieb constrained-search formulation as a minimization of the correlation functional. Journal of Physics A: Mathematical and Theoretical 43.
Zeitschriftenartikel
76 (4), 047701 (2007)
Some fundamental problems for an energy-conserving adaptive-resolution molecular dynamics scheme. Physical Review E 44.
Zeitschriftenartikel
19 (24), 242101 (2007)
The interplay between surface-water and hydrogen bonding in a water adlayer on Pt(111) and Ag(111). Journal of Physics: Condensed Matter 45.
Zeitschriftenartikel
75 (11), 113403 (2007)
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 46.
Zeitschriftenartikel
19 (17), 176004 (2007)
Alkanethiol headgroup on metal (111)-surfaces: general features of the adsorption onto group 10 and 11 transition metals. Journal of Physics: Condensed Matter 47.
Zeitschriftenartikel
118 (2), S. 407 - 415 (2007)
Classical kinetic energy, quantum fluctuation terms and kinetic-energy functionals. Theoretical Chemistry Accounts 48.
Zeitschriftenartikel
19 (19), 192101 (2007)
Solvation of positive ions in water: the dominant role of water-water interaction. Journal of Physics: Condensed Matter 49.
Zeitschriftenartikel
126 (13), 134902 (2007)
A macromolecule in a solvent: Adaptive resolution molecular dynamics simulation. The Journal of Chemical Physics 50.
Zeitschriftenartikel
75 (1), 017701 (2007)
Adaptive molecular resolution via a continuous change of the phase space dimensionality. Physical Review E 51.
Zeitschriftenartikel
40 (15), S. F281 - F288 (2007)
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 52.
Zeitschriftenartikel
19 (29), 292201 (2007)
Adaptive resolution simulation of liquid water. Journal of Physics: Condensed Matter 53.
Zeitschriftenartikel
111 (6), S. 2631 - 2642 (2007)
Interaction of hydrated amino acids with metal surfaces: A multiscale modeling description. The Journal of Physical Chemistry C 54.
Zeitschriftenartikel
39 (12), S. 3047 - 3057 (2006)
An analytic expression for the electronic correlation term of the kinetic functional. Journal of Physics A: Mathematical and General 55.
Zeitschriftenartikel
74 (3), 035437 (2006)
Adsorption of alanine on a Ni(111) surface: A multiscale modeling oriented density functional study. Physical Review B 56.
Zeitschriftenartikel
125 (5), 054305 (2006)
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 57.
Zeitschriftenartikel
39 (14), S. L229 - L235 (2006)
Variational approach to dequantization. Journal of Physics A: Mathematical and General 58.
Zeitschriftenartikel
7 (6), S. 1215 - 1219 (2006)
Vibrational frequencies of water adsorbed on (111) and (221) nickel surfaces from first principle calculations. ChemPhysChem 59.
Zeitschriftenartikel
73 (6), 066701 (2006)
Adaptive resolution scheme for efficient hybrid atomistic-mesoscale molecular dynamics simulations of dense liquids. Physical Review E 60.
Zeitschriftenartikel
38 (13), S. 5810 - 5816 (2005)
Adhesion of polycarbonate blends on a nickel surface. Macromolecules