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List of works by Marcello Sega

Ab initio structure and thermodynamics of the RPBE-D3 water/vapor interface by neural-network molecular dynamics

scientific article published on 01 October 2020

An atomistic study of a poly(styrene sulfonate)/poly(diallyldimethylammonium) bilayer: the role of surface properties and charge reversal

scientific article published on 11 August 2011

An iterative, fast, linear-scaling method for computing induced charges on arbitrary dielectric boundaries

scientific article published in April 2010

Anesthetic molecules embedded in a lipid membrane: a computer simulation study

scientific article published on 17 August 2012

Applying to DNA translocation: Effect of dielectric boundaries

Atomistic simulation of PDADMAC/PSS oligoelectrolyte multilayers: overall comparison of tri- and tetra-layer systems

scientific article published on 13 November 2019

Calculation of the intrinsic solvation free energy profile of an ionic penetrant across a liquid-liquid interface with computer simulations

scientific article published on 04 December 2013

Capillary interactions between soft capsules protruding through thin fluid films

scientific article published on 29 October 2020

Communication: Kinetic and pairing contributions in the dielectric spectra of electrolyte solutions ⬇️

scientific article published on 01 June 2014

Computing the Electrophoretic Mobility of Large Spherical Colloids by Combining Explicit Ion Simulations with the Standard Electrokinetic Model

article

Conformation and dynamics of poly(N-isopropyl acrylamide) trimers in water: a molecular dynamics and metadynamics simulation study.

scientific article

Counterion binding in the aqueous solutions of bile acid salts, as studied by computer simulation methods

scientific article

Dielectric and terahertz spectroscopy of polarizable and nonpolarizable water models: a comparative study

scientific article published on 21 August 2014

Diffusion of water in confined geometry: the case of a multilamellar bilayer

scientific article published on 17 October 2005

Dominant folding pathways of a peptide chain from ab initio quantum-mechanical simulations

scientific article published on 01 January 2011

Dominant pathways in protein folding.

scientific article published on 6 September 2006

Dominant reaction pathways in high-dimensional systems

scientific article published in February 2009

Effects of dielectric mismatch and chain flexibility on the translocation barriers of charged macromolecules through solid state nanopores

scholarly article by Stefan Kesselheim et al published 2012 in Soft Matter

Efficient Handling of Gaussian Charge Distributions: An Application to Polarizable Molecular Models

scientific article published on 21 November 2014

Electrokinetic droplet transport from electroosmosis to electrophoresis

scientific article published on 01 December 2018

Electrophoretic mobility and charge inversion of a colloidal particle studied by single-colloid electrophoresis and molecular dynamics simulations

scientific article published on 4 February 2013

Ensemble inequivalence in single-molecule experiments

scientific article published on 18 May 2009

Free volume properties of a linear soft polymer: a computer simulation study

scientific article published on 01 August 2004

GM1 ganglioside embedded in a hydrated DOPC membrane: a molecular dynamics simulation study.

scientific article

Kinetic dielectric decrement revisited: phenomenology of finite ion concentrations ⬇️

scientific article published on January 2015

Lateral Pressure Profile and Free Volume Properties in Phospholipid Membranes Containing Anesthetics

scientific article published on 10 March 2017

Layer-by-layer and intrinsic analysis of molecular and thermodynamic properties across soft interfaces

scientific article published on 01 September 2015

Long-Range Dispersion Effects on the Water/Vapor Interface Simulated Using the Most Common Models

scientific article published on 20 February 2017

Mesoscopic simulations of the counterion-induced electro-osmotic flow: a comparative study

scientific article published in June 2009

Microscopic origin of the surface tension anomaly of water

scientific article published on 10 March 2014

Microscopic structure of phospholipid bilayers: comparison between molecular dynamics simulations and wide-angle X-ray spectra

scientific article published on 22 February 2007

Molecular aggregates in aqueous solutions of bile acid salts. Molecular dynamics simulation study

scientific article published on 28 July 2007

Morphology of bile salt micelles as studied by computer simulation methods

scientific article published on 18 October 2007

Nonzero Ideal Gas Contribution to the Surface Tension of Water.

scientific article published on 23 May 2017

On the calculation of puckering free energy surfaces.

scientific article

On the collective network of ionic liquid/water mixtures. IV. Kinetic and rotational depolarization

scientific article published on 01 May 2014

PDADMAC/PSS Oligoelectrolyte Multilayers: Internal Structure and Hydration Properties at Early Growth Stages from Atomistic Simulations

scientific article published on 17 April 2020

Phase and interface determination in computer simulations of liquid mixtures with high partial miscibility.

scientific article

Phase stability of the ice XVII-based CO2 chiral hydrate from molecular dynamics simulations

scientific article published on 01 September 2019

Pressure Profile Calculation with Mesh Ewald Methods

scientific article published on 24 August 2016

Properties of water in the interfacial region of a polyelectrolyte bilayer adsorbed onto a substrate studied by computer simulations

scientific article published on 17 July 2012

Puckering free energy of pyranoses: A NMR and metadynamics-umbrella sampling investigation

scientific article published on September 2010

Pytim: A python package for the interfacial analysis of molecular simulations

article published in 2018

Quantitative protein dynamics from dominant folding pathways

scientific article published on 12 September 2007

Regularization of the slip length divergence in water nanoflows by inhomogeneities at the Angstrom scale

Short-range structure of a GM3 ganglioside membrane: comparison between experimental WAXS and computer simulation results

scientific article published on 24 August 2007

Single Particle Dynamics at the Intrinsic Surface of Various Apolar, Aprotic Dipolar, and Hydrogen Bonding Liquids As Seen from Computer Simulations

scientific article

Surface Affinity of Alkali and Halide Ions in Their Aqueous Solution: Insight from Intrinsic Density Analysis

scientific article published on 21 October 2020

The effect of anaesthetics on the properties of a lipid membrane in the biologically relevant phase: a computer simulation study

scientific article published in June 2015

The generalized identification of truly interfacial molecules (ITIM) algorithm for nonplanar interfaces

scientific article

The impact of tensorial temperature on equilibrium thermodynamics

scientific article published on 01 June 2018

The importance of chemical potential in the determination of water slip in nanochannels

scientific article published on 30 November 2015

The role of a small-scale cutoff in determining molecular layers at fluid interfaces

scientific article published on 01 August 2016

Two-dimensional percolation at the free water surface and its relation with the surface tension anomaly of water

scientific article published on 01 August 2014

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