Publikationen von Luigi Delle Site
Alle Typen
Zeitschriftenartikel (93)
2010
Zeitschriftenartikel
132 (1), 014106 (2010)
Interacting electrons, spin statistics, and information theory. Journal of Chemical Physics
Zeitschriftenartikel
12 (8), S. 1817 - 1821 (2010)
Electrostatic properties of liquid 1,3-dimethylimidazolium chloride: role of local polarization and effect of the bulk. Physical Chemistry Chemical Physics
Zeitschriftenartikel
133 (22), 221101 (2010)
Communication: On the locality of Hydrogen bond networks at hydrophobic interfaces. Journal of Chemical Physics
Zeitschriftenartikel
132 (11), 114101 (2010)
Coupling different levels of resolution in molecular simulations. Journal of Chemical Physics
Zeitschriftenartikel
104 (25), 250201 (2010)
Classical to Path-Integral Adaptive Resolution in Molecular Simulation: Towards a Smooth Quantum-Classical Coupling. Physical Review Letters
Zeitschriftenartikel
114 (18), S. 6150 - 6155 (2010)
Ionic Charge Reduction and Atomic Partial Charges from First-Principles Calculations of 1,3-Dimethylimidazolium Chloride. Journal of Physical Chemistry B 2009
Zeitschriftenartikel
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 2008
Zeitschriftenartikel
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
Zeitschriftenartikel
130 (8), S. 2634 - 2638 (2008)
Phenylalanine near inorganic surfaces: Conformational statistics vs specific chemistry. Journal of the American Chemical Society
Zeitschriftenartikel
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
Zeitschriftenartikel
130 (40), S. 13460 - 13464 (2008)
Competing adsorption between hydrated peptides and water onto metal surfaces: From electronic to conformational properties. Journal of the American Chemical Society
Zeitschriftenartikel
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
Zeitschriftenartikel
129 (17), 174503 (2008)
Study of 1,3-dimethylimidazolium chloride with electronic structure methods and force field approaches. Journal of Chemical Physics
Zeitschriftenartikel
128 (2), 024503 (2008)
Modeling diffusive dynamics in adaptive resolution simulation of liquid water. Journal of Chemical Physics
Zeitschriftenartikel
4 (4), S. 859 - 869 (2008)
Classical simulations from the atomistic to the mesoscale and back: coarse graining an azobenzene liquid crystal. Soft Matter
Zeitschriftenartikel
78 (5), 056703 (2008)
Separation of variables in molecular-dynamics simulations: A criterion to estimate the quality of the approximation. Physical Review E
Zeitschriftenartikel
59, S. 545 - 571 (2008)
Multiscale simulation of soft matter: From scale bridging to adaptive resolution. Annual Review of Physical Chemistry
Zeitschriftenartikel
179 (1-3), S. 51 - 60 (2008)
Simulation approaches to soft matter: Generic statistical properties vs. chemical details. Computer Physics Communications
Zeitschriftenartikel
112 (6), S. 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 2007
Zeitschriftenartikel
111 (17), S. 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