| 1 |
Levy-Lieb principle: The bridge between the electron density of Density Functional Theory and the wavefunction of Quantum Monte Carlo
Delle Site L
Chemical Physics Letters, 619, 148, 2015 |
| 2 |
Derivation of Coarse Grained Models for Multiscale Simulation of Liquid Crystalline Phase Transitions
Mukherjee B, Delle Site L, Kremer K, Peter C
Journal of Physical Chemistry B, 116(29), 8474, 2012 |
| 3 |
Autocatalytic and Cooperatively Stabilized Dissociation of Water on a Stepped Platinum Surface
Donadio D, Ghiringhelli LM, Delle Site L
Journal of the American Chemical Society, 134(46), 19217, 2012 |
| 4 |
Ionic Charge Reduction and Atomic Partial Charges from First-Principles Calculations of 1,3-Dimethylimidazolium Chloride
Schmidt J, Krekeler C, Dommert F, Zhao YY, Berger R, Delle Site L, Holm C
Journal of Physical Chemistry B, 114(18), 6150, 2010 |
| 5 |
Effect of anions on static orientational correlations, hydrogen bonds, and dynamics in ionic liquids: A simulational study
Qiao B, Krekeler C, Berger R, Delle Site L, Holm C
Journal of Physical Chemistry B, 112(6), 1743, 2008 |
| 6 |
Phenylalanine near inorganic surfaces: Conformational statistics vs specific chemistry
Ghiringhelli LM, Delle Site L
Journal of the American Chemical Society, 130(8), 2634, 2008 |
| 7 |
Competing adsorption between hydrated peptides and water onto metal surfaces: From electronic to conformational properties
Ghiringhelli LM, Hess B, van der Vegt NFA, Delle Site L
Journal of the American Chemical Society, 130(40), 13460, 2008 |
| 8 |
Adhesion of polycarbonate blends on a nickel surface
Andrienko D, Leon S, Delle Site L, Kremer K
Macromolecules, 38(13), 5810, 2005 |
| 9 |
Bisphenol A polycarbonate: Entanglement analysis from coarse-grained MD simulations
Leon S, van der Vegt N, Delle Site L, Kremer K
Macromolecules, 38(19), 8078, 2005 |
| 10 |
BPA-PC on a Ni(111) surface: The interplay between adsorption energy and conformational entropy for different chain-end modifications
Delle Site L, Leon S, Kremer K
Journal of the American Chemical Society, 126(9), 2944, 2004 |
