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Publications from the multiscale project
2010
2009
Versatile Object-oriented Toolkit for Coarse-graining Applications.
V.Rühle, C. Junghans, A. Lukyanov, K. Kremer and D. Andrienko
Coarse-Grained Polymer Melts Based on Isolated Atomistic Chains: Simulation of Polystyrene of Different Tacticities
Dominik Fritz, Vagelis A. Harmandaris, Kurt Kremer and Nico F. A. van der Vegt
Predicting polymer dynamics at multiple length and time scales
V.A. Harmandaris and K. Kremer
Dynamics of polystyrene melts through hierarchical multiscale simulations
V.A. Harmandaris and K. Kremer
Fluorescence correlation spectroscopy study of molecular probe diffusion in polymer melts
T. Cherdhirankorn, V. Harmandaris, A. Juhari, P. Voudouris, G. Fytas, K. Kremer and K. Koynov
Comparative atomistic and coarse-grained study of water: What do we lose by coarse-graining?
H. Wang, C. Junghans and K. Kremer
Adaptive Resolution Schemes
C. Junghans, M. Praprotnik and L. Delle Site
Structural Properties of Atactic Polystyrene of Different Thermal History Obtained from a Multiscale Simulation
T. Mulder, V.A. Harmandaris, A.V. Lyulin, N.F.A. van der Vegt, K. Kremer, M.A.J. Michels
2008
Simulation approaches to soft matter: Generic statistical properties vs. chemical details
M. Praprotnik, C. Junghans, L. Delle Site and K. Kremer
Equilibration and deformation of amorphous polystyrene: Scale-jumping simulation approach
T. Mulder, V.A. Harmandaris, A.V. Lyulin, N.F.A. van der Vegt, B. Vorselaars, M.A.J. Michels
Molecular Simulation Via Connectivity-altering Monte Carlo and Scale-jumping Methods: Application to Amorphous Polystyrene
T. Mulder, V.A. Harmandaris, A.V. Lyulin, N.F.A. van der Vegt, M.A.J. Michels
Competing adsorption between hydrated peptides and water onto metal surfaces: from electronic to conformational properties
Luca M.Ghiringhelli, Berk Hess, Nico F.A.van der Vegt and Luigi Delle Site
Separation of variables in molecular-dynamics simulations: A criterion to estimate the quality of the approximation
Adolfo B. Poma and Luigi Delle Site
Study of 1,3-dimethylimidazolium chloride with electronic structure methods and force field approaches
Christian Krekeler, Jochen Schmidt, Yuan Yuan Zhao, Baofu Qiao, Robert Berger, Christian Holm, and Luigi Delle Site
Lone pair versus bonding pair electrons: The mechanism of electronic polarization of water in the presence of positive ions
Christian Krekeler and Luigi Delle Site
Concurrent triple-scale simulation of molecular liquids
Rafael Delgado-Buscalioni, Kurt Kremer, and Matej Praprotnik
Phenylalanine near Inorganic Surfaces: Conformational Statistics vs Specific Chemistry
Luca M. Ghiringhelli and Luigi Delle Site
Transport properties controlled by a thermostat: An extended dissipative particle dynamics thermostat
C. Junghans, M. Praprotnik and K. Kremer
Modeling diffusive dynamics in adaptive resolution simulation of liquid water
Silvina Matysiak, Cecilia Clementi, Matej Praprotnik, Kurt Kremer and Luigi Delle Site
Multiscale Simulation of Soft Matter: From Scale Bridging to Adaptive Resolution
Matej Praprotnik, Luigi Delle Site and Kurt Kremer
2007
Solvent-averaged potentials for alkali-, earth alkali- and alkylammonium halide aqueous solutions
B. Hess and N. van der Vegt
Ethylbenzene Diffusion in Polystyrene: Atomistic/Coarse Grained Simulations and Experiments
V.A. Harmandaris, N.P. Adhikari, N.F.A. van der Vegt, K. Kremer, B.A. Mann, R. Voelkel, H. Weiss, C. Liew,
Comparison between Coarse-Graining Models for Polymer Systems: Two Mapping Schemes for Polystyrene
Vagelis A. Harmandaris, Dirk Reith, Nico F.A. van der Vegt, Kurt Kremer
The interplay between surface water and hydrogen bonding in a water adlayer on Pt(111) and Ag(111)
Luigi Delle Site, Luca M. Ghiringhelli, Oliviero Andreussi, Davide Donadio and Michele Parrinello
Adaptive resolution simulation of liquid water
Matej Praprotnik, Silvina Matysiak, Luigi Delle Site, Kurt Kremer, Cecilia Clementi
Solvation of positive ions in water: The dominant role of water-water interaction
Christian Krekeler and Luigi Delle Site
A macromolecule in a solvent: Adaptive resolution molecular dynamics simulation
Matej Praprotnik, Luigi Delle Site and Kurt Kremer
Interaction of Hydrated Amino Acids with Metal Surfaces: A Multiscale Modeling Description/
Pim Schravendijk, Luca M. Ghiringhelli, Luigi Delle Site and Nico F.A. van der Vegt
Alkanethiol headgroup on metal (111)-surfaces: general features of the adsorption onto group 10 and 11 transition metals
Luca M Ghiringhelli, Riccarda Caputo and Luigi Delle Site
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
Luca M. Ghiringhelli, Riccarda Caputo, and Luigi Delle Site
Fractional dimensions of phase space variables: a tool for varying the degrees of freedom of a system in a multiscale treatment
Matej Praprotnik, Kurt Kremer, and Luigi Delle Site
Adaptive molecular resolution via a continuous change of the phase space dimensionality
Matej Praprotnik, Kurt Kremer, and Luigi Delle Site
Atomistic Simulation of Alkanethiol Self-Assembled Monolayers on Different Metal Surfaces via a Quantum, First-Principles Parametrization of the Sulfur-Metal Interaction
Orestis Alexiadis, Vagelis A. Harmandaris, Vlasis G. Mavrantzas, and Luigi Delle Site
2006
Hierarchical modeling of polystyrene: From atomistic to coarse grained simulations
V.A. Harmandaris, N.P. Adhikari, N.F.A. van der Vegt and Kurt Kremer,
Adsorption of alanine on a Ni(111) surface: A multiscale modeling oriented density functional study
L. M. Ghiringhelli, P. Schravendijk, and L. Delle Site
Density functional study of ion hydration for the alkali metal ions (Li+,Na+,K+) and the halide ions (F-,Br-,Cl-)
Christian Krekeler, Berk Hess, and Luigi Delle Site
Vibrational frequencies of water adsorbed on (111) and (221) nickel surfaces from first principles calculations
T.Murakhtina, L.Delle Site, and D.Sebastiani
Adaptive resolution scheme for efficient hybrid atomistic-mesoscale molecular dynamics simulations of dense liquids
Matej Praprotnik, Luigi Delle Site, and Kurt Kremer
Modeling Multi-body Effects in Ionic Solutions With a Concentration Dependent Dielectric Permittivity
Berk Hess, Christian Holm, and Nico van der Vegt
Long time atomistic trajectories from coarse grained simulations: Bisphenol-A Polycarbonate
Berk Hess, Salvador Leon, Nico van der Vegt, and Kurt Kremer
Coarse-grained interaction potentials for polyaromatic hydrocarbons
O. Anatole von Lilienfeld, and Denis Andrienko
2005
Adaptive resolution molecular-dynamics simulation: Changing the degrees of freedom on the fly
Matej Praprotnik, Luigi Delle Site, and Kurt Kremer
Flow boundary conditions for chain-end adsorbing polymer blends
Xin Zhou, Denis Andrienko, Luigi Delle Site, and Kurt Kremer
Bisphenol A Polycarbonate: Entanglement Analysis from Coarse-Grained MD Simulations
S. Leon, N. van der Vegt, L. Delle Site, K.Kremer
Dual Scale Modeling of Benzene Adsorption onto
Ni(111) and Au(111) Surfaces in Explicit Water
Pim Schravendijk, Nico van der Vegt, Luigi Delle Site, Kurt Kremer
Adhesion of Polycarbonate Blends on a Nickel Surface
Denis Andrienko, Salvador León, Luigi Delle Site, and Kurt Kremer
Adsorption of Water Molecules on Flat and Stepped Nickel Surfaces From First
Principles
Daniel Sebastiani and Luigi Delle Site
Dynamic surface decoupling in a sheared polymer melt
X. Zhou, D. Andrienko, L. Delle Site, K. Kremer
"Multiscale modeling of polymers on a surface: From ab initio Density Functional calculations of molecular adsorption to
large scale properties."
L.Delle Site and K.Kremer
"Specific interaction of polymers with surface defects: Structure formation
of polycarbonate on nickel."
L.Delle Site, S.Leon and K.Kremer
Modeling Soft Matter
Kurt Kremer
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This page is maintained by A. Poma and L. Delle Site