Search Results - "Delle Site, Luigi"

Force Fields for Studying the Structure and Dynamics of Ionic Liquids: A Critical Review of Recent Developments by Dommert, Florian, Wendler, Katharina, Berger, Robert, Delle Site, Luigi, Holm, Christian

“…Classical molecular dynamics simulations are a valuable tool to study the mechanisms that dominate the properties of ionic liquids (ILs) on the atomistic and…”
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Multiscale simulation of soft matter: from scale bridging to adaptive resolution by Praprotnik, Matej, Site, Luigi Delle, Kremer, Kurt

“…The relation between atomistic chemical structure, molecular architecture, molecular weight, and material properties is of basic concern in modern soft…”
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Molecular dynamics in a grand ensemble: Bergmann-Lebowitz model and adaptive resolution simulation by Agarwal, Animesh, Zhu, Jinglong, Hartmann, Carsten, Wang, Han, Site, Luigi Delle

“…This article deals with the molecular dynamics simulation of open systems that can exchange energy and matter with a reservoir; the physics of the reservoir…”
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Grand-Canonical-like Molecular-Dynamics Simulations by Using an Adaptive-Resolution Technique by Wang, Han, Hartmann, Carsten, Schütte, Christof, Delle Site, Luigi

“…In this work, we provide a detailed theoretical analysis, supported by numerical tests, of the reliability of the adaptive-resolution-simulation (AdResS)…”
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Derivation of Coarse Grained Models for Multiscale Simulation of Liquid Crystalline Phase Transitions by Mukherjee, Biswaroop, Delle Site, Luigi, Kremer, Kurt, Peter, Christine

“…We present a systematic derivation of a coarse grained (CG) model for molecular dynamics (MD) simulations of a liquid crystalline (LC) compound containing an…”
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Momentum distribution of the homogeneous electron gas by Holzmann, Markus, Bernu, Bernard, Pierleoni, Carlo, McMinis, Jeremy, Ceperley, David M, Olevano, Valerio, Delle Site, Luigi

“…We calculate the off-diagonal density matrix of the homogeneous electron gas at zero temperature using unbiased reptation Monte Carlo calculations for various…”
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Effect of Anions on Static Orientational Correlations, Hydrogen Bonds, and Dynamics in Ionic Liquids:  A Simulational Study by Qiao, Baofu, Krekeler, Christian, Berger, Robert, Delle Site, Luigi, Holm, Christian

“…Three different ionic liquids are investigated via atomistic molecular dynamics simulations using the force field of Lopes and Pádua (J. Phys. Chem. B 2006,…”
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Path Integral Molecular Dynamics of Liquid Water in a Mean‐Field Particle Reservoir by Evangelakis, Antonios, Panahian Jand, Sara, Delle Site, Luigi

“…We present a simulation scheme for path integral simulation of molecular liquids where a small open region is embedded in a large reservoir of non interacting…”
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Molecular systems with open boundaries: Theory and simulation by Delle Site, Luigi, Praprotnik, Matej

“…Typical experimental setups for molecular systems must deal with a certain coupling to the external environment, that is, the system is open and exchanges…”
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What is a Multiscale Problem in Molecular Dynamics? by Luigi Delle Site

“…In this work, we make an attempt to answer the question of what a multiscale problem is in Molecular Dynamics (MD), or, more in general, in Molecular…”
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Density functional study of ion hydration for the alkali metal ions (Li+, Na+, K+) and the halide ions (F-, Br-, Cl-) by Krekeler, Christian, Hess, Berk, Delle Site, Luigi

“…We performed first principles density functional calculations to study the effect of monovalent ions M+ (M = Li,Na,K) and A- (A = F,Cl,Br) in water with the…”
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Levy-Lieb-Based Monte Carlo Study of the Dimensionality Behaviour of the Electronic Kinetic Functional by A., Seshaditya, Ghiringhelli, Luca, Delle Site, Luigi

“…We consider a gas of interacting electrons in the limit of nearly uniform density and treat the one dimensional (1D), two dimensional (2D) and three…”
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From adaptive resolution to molecular dynamics of open systems by Cortes-Huerto, Robinson, Praprotnik, Matej, Kremer, Kurt, Delle Site, Luigi

“…We provide an overview of the Adaptive Resolution Simulation method (AdResS) based on discussing its basic principles and presenting its current numerical and…”
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Levy–Lieb principle: The bridge between the electron density of Density Functional Theory and the wavefunction of Quantum Monte Carlo by Delle Site, Luigi

“…[Display omitted] •From ρ(r) to ψ(r1, …, rN).•Computational efficiency of QMC enhanced by DFT.•Numerical accuracy of DFT enhanced by QMC. The…”
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Two-sided Bogoliubov inequality to estimate finite size effects in quantum molecular simulations by Reible, Benedikt, Hartmann, Carsten, Delle Site, Luigi

“…We generalise the two-sided Bogoliubov inequality for classical particles (Delle Site et al. in J Stat Mech Theory Exp 083201, 2017 to systems of quantum…”
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Ionic Charge Reduction and Atomic Partial Charges from First-Principles Calculations of 1,3-Dimethylimidazolium Chloride by Schmidt, Jochen, Krekeler, Christian, Dommert, Florian, Zhao, Yuanyuan, Berger, Robert, Site, Luigi Delle, Holm, Christian

“…We present a detailed calculation of partial charges for the 1,3-dimethylimidazolium chloride ionic liquid. We first analyze MP2 electronic structure…”
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Molecular Simulation for the Next Decade by Site, Luigi Delle

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Vibrational Frequencies of Water Adsorbed on (111) and (221) Nickel Surfaces from First Principle Calculations by Murakhtina, Tatiana, Delle Site, Luigi, Sebastiani, Daniel

“…Good vibrations: Water molecules adsorbed on transition metal surfaces undergo significant changes in their vibrational modes and frequencies (see figure). The…”
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Influence of pH and sequence in peptide aggregation via molecular simulation by Enciso, Marta, Schütte, Christof, Delle Site, Luigi

“…We employ a recently developed coarse-grained model for peptides and proteins where the effect of pH is automatically included. We explore the effect of pH in…”
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Investigation of the hydration shell of a membrane in an open system molecular dynamics simulation by Whittaker, John, Delle Site, Luigi

“…We analyze structural properties of hydration for a biological membrane with the open boundary adaptive resolution molecular dynamics approach in its latest…”
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