Publications of Luigi Delle Site

Journal Article (94)

2010
Journal Article
Ghiringhelli, L. M.; Delle Site, L.; Mosna, R. A.; Hamilton, I. P.: Information-theoretic approach to kinetic-energy functionals: the nearly uniform electron gas. Journal of Mathematical Chemistry 48 (1), pp. 78 - 82 (2010)
Journal Article
Ghiringhelli, L. M.; Hamilton, I. P.; Delle Site, L.: Interacting electrons, spin statistics, and information theory. Journal of Chemical Physics 132 (1), 014106 (2010)
Journal Article
Krekeler, C.; Dommert, F.; Schmidt, J.; Zhao, Y. Y.; Holm, C.; Berger, R.; Delle Site, L.: Electrostatic properties of liquid 1,3-dimethylimidazolium chloride: role of local polarization and effect of the bulk. Physical Chemistry Chemical Physics 12 (8), pp. 1817 - 1821 (2010)
Journal Article
Lambeth, B. P.; Junghans, C.; Kremer, K.; Clementi, C.; Delle Site, L.: Communication: On the locality of Hydrogen bond networks at hydrophobic interfaces. Journal of Chemical Physics 133 (22), 221101 (2010)
Journal Article
Poblete, S.; Praprotnik, M.; Kremer, K.; Delle Site, L.: Coupling different levels of resolution in molecular simulations. Journal of Chemical Physics 132 (11), 114101 (2010)
Journal Article
Poma, A. B.; Delle Site, L.: Classical to Path-Integral Adaptive Resolution in Molecular Simulation: Towards a Smooth Quantum-Classical Coupling. Physical Review Letters 104 (25), 250201 (2010)
Journal Article
Schmidt, J.; Krekeler, C.; Dommert, F.; Zhao, Y. Y.; Berger, R.; Delle Site, L.; Holm, C.: Ionic Charge Reduction and Atomic Partial Charges from First-Principles Calculations of 1,3-Dimethylimidazolium Chloride. Journal of Physical Chemistry B 114 (18), pp. 6150 - 6155 (2010)
2009
Journal Article
Delle Site, L.: On the scaling properties of the correlation term of the electron kinetic functional and its relation to the Shannon measure. EPL 86 (4), 40004 (2009)
2008
Journal Article
Dommert, F.; Schmidt, J.; Qiao, B. F.; Zhao, Y. Y.; Krekeler, C.; Delle Site, L.; Berger, R.; Holm, C.: A comparative study of two classical force fields on statics and dynamics of [EMIM][BF4] investigated via molecular dynamics simulations. Journal of Chemical Physics 129 (22), 224501 (2008)
Journal Article
Ghiringhelli, L. M.; Delle Site, L.: Phenylalanine near inorganic surfaces: Conformational statistics vs specific chemistry. Journal of the American Chemical Society 130 (8), pp. 2634 - 2638 (2008)
Journal Article
Ghiringhelli, L. M.; Delle Site, L.: Design of kinetic functionals for many-body electron systems: Combining analytical theory with Monte Carlo sampling of electronic configurations. Physical Review B 77 (7), 073104 (2008)
Journal Article
Ghiringhelli, L. M.; Hess, B.; van der Vegt, N. F. A.; Delle Site, L.: Competing adsorption between hydrated peptides and water onto metal surfaces: From electronic to conformational properties. Journal of the American Chemical Society 130 (40), pp. 13460 - 13464 (2008)
Journal Article
Krekeler, C.; Delle Site, L.: Lone pair versus bonding pair electrons: The mechanism of electronic polarization of water in the presence of positive ions. Journal of Chemical Physics 128 (13), 134515 (2008)
Journal Article
Krekeler, C.; Schmidt, J.; Zhao, Y. Y.; Qiao, B. F.; Berger, R.; Holm, C.; Delle Site, L.: Study of 1,3-dimethylimidazolium chloride with electronic structure methods and force field approaches. Journal of Chemical Physics 129 (17), 174503 (2008)
Journal Article
Matysiak, S.; Clementi, C.; Praprotnik, M.; Kremer, K.; Delle Site, L.: Modeling diffusive dynamics in adaptive resolution simulation of liquid water. Journal of Chemical Physics 128 (2), 024503 (2008)
Journal Article
Peter, C.; Delle Site, L.; Kremer, K.: Classical simulations from the atomistic to the mesoscale and back: coarse graining an azobenzene liquid crystal. Soft Matter 4 (4), pp. 859 - 869 (2008)
Journal Article
Poma, A. B.; Delle Site, L.: Separation of variables in molecular-dynamics simulations: A criterion to estimate the quality of the approximation. Physical Review E 78 (5), 056703 (2008)
Journal Article
Praprotnik, M.; Delle Site, L.; Kremer, K.: Multiscale simulation of soft matter: From scale bridging to adaptive resolution. Annual Review of Physical Chemistry 59, pp. 545 - 571 (2008)
Journal Article
Praprotnik, M.; Junghans, C.; Delle Site, L.; Kremer, K.: Simulation approaches to soft matter: Generic statistical properties vs. chemical details. Computer Physics Communications 179 (1-3), pp. 51 - 60 (2008)
Journal Article
Qiao, B.; Krekeler, C.; Berger, R.; Delle Site, L.; Holm, C.: Effect of anions on static orientational correlations, hydrogen bonds, and dynamics in ionic liquids: A simulational study. Journal of Physical Chemistry B 112 (6), pp. 1743 - 1751 (2008)
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