Publications of Luigi Delle Site
All genres
Journal Article (93)
21.
Journal Article
132 (1), 014106 (2010)
Interacting electrons, spin statistics, and information theory. Journal of Chemical Physics 22.
Journal Article
12 (8), pp. 1817 - 1821 (2010)
Electrostatic properties of liquid 1,3-dimethylimidazolium chloride: role of local polarization and effect of the bulk. Physical Chemistry Chemical Physics 23.
Journal Article
133 (22), 221101 (2010)
Communication: On the locality of Hydrogen bond networks at hydrophobic interfaces. Journal of Chemical Physics 24.
Journal Article
132 (11), 114101 (2010)
Coupling different levels of resolution in molecular simulations. Journal of Chemical Physics 25.
Journal Article
104 (25), 250201 (2010)
Classical to Path-Integral Adaptive Resolution in Molecular Simulation: Towards a Smooth Quantum-Classical Coupling. Physical Review Letters 26.
Journal Article
114 (18), pp. 6150 - 6155 (2010)
Ionic Charge Reduction and Atomic Partial Charges from First-Principles Calculations of 1,3-Dimethylimidazolium Chloride. Journal of Physical Chemistry B 27.
Journal Article
86 (4), 40004 (2009)
On the scaling properties of the correlation term of the electron kinetic functional and its relation to the Shannon measure. EPL 28.
Journal Article
129 (22), 224501 (2008)
A comparative study of two classical force fields on statics and dynamics of [EMIM][BF4] investigated via molecular dynamics simulations. Journal of Chemical Physics 29.
Journal Article
130 (8), pp. 2634 - 2638 (2008)
Phenylalanine near inorganic surfaces: Conformational statistics vs specific chemistry. Journal of the American Chemical Society 30.
Journal Article
77 (7), 073104 (2008)
Design of kinetic functionals for many-body electron systems: Combining analytical theory with Monte Carlo sampling of electronic configurations. Physical Review B 31.
Journal Article
130 (40), pp. 13460 - 13464 (2008)
Competing adsorption between hydrated peptides and water onto metal surfaces: From electronic to conformational properties. Journal of the American Chemical Society 32.
Journal Article
128 (13), 134515 (2008)
Lone pair versus bonding pair electrons: The mechanism of electronic polarization of water in the presence of positive ions. Journal of Chemical Physics 33.
Journal Article
129 (17), 174503 (2008)
Study of 1,3-dimethylimidazolium chloride with electronic structure methods and force field approaches. Journal of Chemical Physics 34.
Journal Article
128 (2), 024503 (2008)
Modeling diffusive dynamics in adaptive resolution simulation of liquid water. Journal of Chemical Physics 35.
Journal Article
4 (4), pp. 859 - 869 (2008)
Classical simulations from the atomistic to the mesoscale and back: coarse graining an azobenzene liquid crystal. Soft Matter 36.
Journal Article
78 (5), 056703 (2008)
Separation of variables in molecular-dynamics simulations: A criterion to estimate the quality of the approximation. Physical Review E 37.
Journal Article
59, pp. 545 - 571 (2008)
Multiscale simulation of soft matter: From scale bridging to adaptive resolution. Annual Review of Physical Chemistry 38.
Journal Article
179 (1-3), pp. 51 - 60 (2008)
Simulation approaches to soft matter: Generic statistical properties vs. chemical details. Computer Physics Communications 39.
Journal Article
112 (6), pp. 1743 - 1751 (2008)
Effect of anions on static orientational correlations, hydrogen bonds, and dynamics in ionic liquids: A simulational study. Journal of Physical Chemistry B 40.
Journal Article
111 (17), pp. 6380 - 6391 (2007)
Atomistic simulation of alkanethiol self-assembled monolayers on different metal surfaces via a quantum, first-principles parametrization of the sulfur-metal interaction. The Journal of Physical Chemistry C