List of works by Athanassios Z. Panagiotopoulos

A Comparison of the Predictive Capabilities of the Embedded-Atom Method and Modified Embedded-Atom Method Potentials for Lithium.

scientific article

A comparison of implicit- and explicit-solvent simulations of self-assembly in block copolymer and solute systems

scientific article published on 01 April 2011

A computational investigation of the phase behavior and capillary sublimation of water confined between nanoscale hydrophobic plates

scientific article published on 01 October 2012

Aggregation phenomena in telechelic star polymer solutions

scientific article published on 16 January 2009

An experimental and computational investigation of spontaneous lasso formation in microcin J25.

scientific article

Anisotropic self-assembly of spherical polymer-grafted nanoparticles.

scientific article published on 22 March 2009

Atomistic Molecular Dynamics Simulations of Carbon Dioxide Diffusivity in n-Hexane, n-Decane, n-Hexadecane, Cyclohexane, and Squalane.

scientific article published on 12 December 2016

Atomistic molecular dynamics simulations of CO₂ diffusivity in H₂O for a wide range of temperatures and pressures

scientific article

Atomistic molecular dynamics simulations of carbohydrate-calcite interactions in concentrated brine

scientific article published on 19 February 2015

Atomistic simulations of micellization of sodium hexyl, heptyl, octyl, and nonyl sulfates

scientific article published on 16 February 2012

Automated crystal characterization with a fast neighborhood graph analysis method

scientific article published on 01 July 2018

Bottom-Up Colloidal Crystal Assembly with a Twist.

scientific article published on 28 April 2016

Charge correlation effects on ionization of weak polyelectrolytes

scientific article published on 30 September 2009

Coarse-grained computations for a micellar system.

scientific article published in January 2005

Coarse-grained kinetic computations for rare events: application to micelle formation.

scientific article published in January 2005

Coarse-graining and phase behavior of model star polymer-colloid mixtures in solvents of varying quality.

scientific article published in December 2015

Coexistence and criticality in size-asymmetric hard-core electrolytes

scientific article published on 01 November 2000

Comment on "The putative liquid-liquid transition is a liquid-solid transition in atomistic models of water" [I and II: J. Chem. Phys. 135, 134503 (2011); J. Chem. Phys. 138, 214504 (2013)].

scientific article published in April 2018

Communication: Effect of solvophobic block length on critical micelle concentration in model surfactant systems.

scientific article published in July 2014

Communication: Modeling electrolyte mixtures with concentration dependent dielectric permittivity

scientific article published in January 2018

Communication: Nucleation rates of supersaturated aqueous NaCl using a polarizable force field

article

Composite block copolymer stabilized nanoparticles: simultaneous encapsulation of organic actives and inorganic nanostructures

scientific article published on 29 November 2007

Computational characterization of the sequence landscape in simple protein alphabets

scientific article published in January 2006

Conformational transitions of weak polyacids grafted to nanoparticles

scientific article published on 01 October 2012

Contact angles from Young's equation in molecular dynamics simulations.

scientific article published in August 2017

Controlled production of patchy particles from the combined effects of nanoprecipitation and vitrification.

scientific article published on 30 October 2017

Correction: Self-assembly of Janus particles under shear.

scientific article published in May 2015

Critical point of electrolyte mixtures

scientific article published on 01 August 2005

Criticality and crossover in accessible regimes

scientific article published on 01 May 2000

Crystal growth kinetics of triblock Janus colloids.

scientific article published in March 2018

Customizing wormlike mesoscale structures via self-assembly of amphiphilic star polymers

scientific article published on 01 May 2015

Determination of the chemical potentials of polymeric systems from Monte Carlo simulations

scientific article published on 01 June 1991

Determination of the critical micelle concentration in simulations of surfactant systems

scientific article published in January 2016

Dipolar origin of the gas-liquid coexistence of the hard-core 1:1 electrolyte model

scientific article published on 09 October 2002

Directed Assembly of Soft Colloids through Rapid Solvent Exchange.

scientific article published on 21 December 2015

Directed assembly of photonic crystals through simple substrate patterning

scientific article published on 01 January 2019

Directionally Interacting Spheres and Rods Form Ordered Phases.

scientific article

Disappearance of the gas-liquid phase transition for highly charged colloids

scientific article published on 7 May 2007

Dissipative particle dynamics simulations of polymer-protected nanoparticle self-assembly

scientific article published on 01 November 2011

Dynamics in coarse-grained models for oligomer-grafted silica nanoparticles.

scientific article

Dynamics of solvent-free grafted nanoparticles

scientific article

Effect of stiffness on the micellization behavior of model H4T4 surfactant chains

scientific article published on 01 July 2006

Effective potentials for 1:1 electrolyte solutions incorporating dielectric saturation and repulsive hydration

scientific article published in January 2007

Electrostatic screening and charge correlation effects in micellization of ionic surfactants

scientific article

Equilibrium crystal phases of triblock Janus colloids

scientific article published in September 2016

Erratum: "Evaporation-induced assembly of colloidal crystals" [J. Chem. Phys. 149, 094901 (2018)]

scientific article published on 01 November 2018

Evaporation-induced assembly of colloidal crystals

scientific article published on 01 September 2018

Explicit- and implicit-solvent simulations of micellization in surfactant solutions.

scientific article published on 5 October 2014

Finite-size scaling study of the vapor-liquid critical properties of confined fluids: Crossover from three dimensions to two dimensions

scientific article

Flory-Huggins parameter χ, from binary mixtures of Lennard-Jones particles to block copolymer melts.

scientific article

Flow-induced demixing of polymer-colloid mixtures in microfluidic channels.

scientific article published in March 2014

Force Fields for Carbohydrate-Divalent Cation Interactions

scientific article published on 21 May 2016

Forward flux sampling calculation of homogeneous nucleation rates from aqueous NaCl solutions

scientific article published in January 2018

Gaussian-Charge Polarizable and Nonpolarizable Models for CO2.

scientific article published on 20 January 2016

Generalization of the Wang-Landau method for off-lattice simulations

scientific article published on 22 November 2002

Global phase diagram for the honeycomb potential

scientific article published in July 2006

Grafted nanoparticles as soft patchy colloids: self-assembly versus phase separation

scientific article published on 01 February 2015

Grand Canonical Monte Carlo Simulations Guided by an Analytic Equation of State-Transferable Anisotropic Mie Potentials for Ethers

scientific article published on 11 May 2015

Grand-canonical Monte Carlo method for Donnan equilibria

scientific article published on 11 July 2012

Hydration Repulsion between Carbohydrate Surfaces Mediated by Temperature and Specific Ions

scientific article published on 23 June 2016

Hydrogen-Bonding Polarizable Intermolecular Potential Model for Water

scientific article

Implicit solvent models for micellization of ionic surfactants

scientific article

Implicit-solvent models for micellization: nonionic surfactants and temperature-dependent properties

scientific article published on 10 January 2011

Inertial and viscoelastic forces on rigid colloids in microfluidic channels.

scientific article published in June 2015

Influence of hydrodynamic interactions on stratification in drying mixtures

scientific article published on 01 July 2018

Integrating diffusion maps with umbrella sampling: application to alanine dipeptide.

scientific article published in April 2011

Interactions between charged surfaces with ionizable sites

scientific article published on 14 June 2011

Kumar, Szleifer, and Panagiotopoulos reply

scientific article published on 01 June 1992

Lattice model of oligonucleotide hybridization in solution. I. Model and thermodynamics.

scientific article published in April 2011

Liquid-Liquid Immiscibility in Pure Fluids: Polyamorphism in Simulations of a Network-Forming Fluid

scientific article published on 01 November 1996

Liquid-liquid transition in ST2 water

scientific article published in December 2012

Log-rolling micelles in sheared amphiphilic thin films

scientific article published on 28 October 2005

Machine learning for autonomous crystal structure identification.

scientific article published on 16 June 2017

Mean ionic activity coefficients in aqueous NaCl solutions from molecular dynamics simulations

scientific article published in January 2015

Metastable liquid-liquid transition in a molecular model of water

scientific article published in June 2014

Micellization behavior of coarse grained surfactant models

scientific article published on 01 March 2010

Model for disordered proteins with strongly sequence-dependent liquid phase behavior

scientific article published on 01 February 2020

Modeling the anisotropic self-assembly of spherical polymer-grafted nanoparticles

scientific article published on 01 December 2009

Molecular Modeling of Surfactant Micellization Using Solvent-Accessible Surface Area

scientific article published on 23 January 2019

Molecular Modeling of Thermodynamic and Transport Properties for CO2 and Aqueous Brines

scientific article published on 24 February 2017

Molecular dynamics simulation of SDS and CTAB micellization and prediction of partition equilibria with COSMOmic

scientific article

Molecular dynamics simulations of silica nanoparticles grafted with poly(ethylene oxide) oligomer chains

scientific article published on 21 February 2012

Molecular dynamics simulations of water permeation across Nafion membrane interfaces.

scientific article published on 9 July 2014

Molecular dynamics simulations of water sorption in a perfluorosulfonic acid membrane

scientific article published on 9 October 2013

Molecular simulation of liquid-vapor coexistence for NaCl: Full-charge vs scaled-charge interaction models

scientific article published on 01 July 2020

Molecular simulation of thermodynamic and transport properties for the H2O+NaCl system.

scientific article

Monte Carlo simulation and molecular theory of tethered polyelectrolytes

scientific article published in June 2007

Monte Carlo simulations of amphiphilic nanoparticle self-assembly

scientific article published in November 2008

Monte Carlo simulations of high-pressure phase equilibria of CO2-H2O mixtures

scientific article published on 29 April 2011

Monte Carlo study of shear-induced alignment of cylindrical micelles in thin films.

scientific article published on 8 September 2004

Monte carlo simulations of micellization in model ionic surfactants: application to sodium dodecyl sulfate

scientific article published in April 2006

Monte carlo study of coulombic criticality in polyelectrolytes

scientific article published on 31 January 2003

Multi-atom pattern analysis for binary superlattices.

scientific article published on 26 September 2017

Multi-scale simulations of polymeric nanoparticle aggregation during rapid solvent exchange

scientific article published on 01 August 2018

Note: Activity coefficients and solubilities for the NaCl/ϵ force field

scientific article published in July 2016

Note: Smooth torsional potentials for degenerate dihedral angles

scientific article published in June 2017

Nucleation in aqueous NaCl solutions shifts from 1-step to 2-step mechanism on crossing the spinodal

scientific article published on 01 March 2019

On the Stability of Polymeric Nanoparticles Fabricated through Rapid Solvent Mixing

scientific article published on 14 January 2019

On the calculation of solubilities via direct coexistence simulations: Investigation of NaCl aqueous solutions and Lennard-Jones binary mixtures.

scientific article published in October 2016

Optimization of intermolecular potential parameters for the CO2/H2O mixture.

scientific article published on 22 September 2014

Orientational bonding model for temperature dependent micellization and solubility of diblock surfactants

scientific article published on 01 September 2009

Palmer et al. reply

scientific article published in March 2016

Phase Equilibria of Water/CO2 and Water/n-Alkane Mixtures from Polarizable Models.

scientific article published on 20 January 2017

Phase Equilibrium of Water with Hexagonal and Cubic Ice Using the SCAN Functional

scientific article published on 15 April 2021

Phase behavior and structure formation in linear multiblock copolymer solutions by Monte Carlo simulation

scientific article published in April 2008

Phase behavior of athermal colloid-star polymer mixtures

scientific article published in July 2013

Phase behavior of low-functionality, telechelic star block copolymers

scientific article published on 01 January 2010

Phase behavior of the lattice restricted primitive model with nearest neighbor exclusion

scientific article published on 01 May 2006

Phase diagrams in the lattice restricted primitive model: from order-disorder to gas-liquid phase transition

scientific article published on 15 April 2005

Phase diagrams of charged colloids from thermodynamic integration

scientific article published on 26 October 2009

Phase transitions in 2:1 and 3:1 hard-core model electrolytes

scientific article published on 11 January 2002

Photochemical hydrogen production and cobaloximes: the influence of the cobalt axial N-ligand on the system stability

scientific article

Precise simulation of criticality in asymmetric fluids

scientific article published on 26 April 2001

Preface: Special Topic on Enhanced Sampling for Molecular Systems

scientific article published on 01 August 2018

Preparation of poly(ethylene glycol) protected nanoparticles with variable bioconjugate ligand density

scientific article published on 30 August 2008

Pressure and density scaling for colloid-polymer systems in the protein limit

scientific article published on 11 May 2012

Protected peptide nanoparticles: experiments and brownian dynamics simulations of the energetics of assembly

scientific article published on 01 June 2009

Rapid Production of Internally Structured Colloids by Flash Nanoprecipitation of Block Copolymer Blends.

scientific article published on 8 May 2018

Relative stability of the FCC and HCP polymorphs with interacting polymers.

scientific article published in January 2015

Saddles in the energy landscape: extensivity and thermodynamic formalism.

scientific article published on 23 January 2004

Self-Assembly of Polymer Blends and Nanoparticles through Rapid Solvent Exchange

scientific article published on 25 February 2019

Self-assembly of Janus particles under shear

scientific article published on 01 May 2015

Self-assembly of polymer-grafted nanoparticles in thin films.

scientific article published in February 2014

Shear ordering in thin films of spherical block copolymer.

scientific article published in November 2005

Shear-induced ordering in systems with competing interactions: A machine learning study

scientific article published on 01 May 2020

Signatures of a liquid-liquid transition in an ab initio deep neural network model for water

scientific article published on 02 October 2020

Simulations of activities, solubilities, transport properties, and nucleation rates for aqueous electrolyte solutions

scientific article published on 01 July 2020

Simulations of micellization of sodium hexyl sulfate.

scientific article published on 27 January 2011

Simulations of the structure and dynamics of nanoparticle-based ionic liquids

scientific article published on 01 January 2012

Solubility and molecular conformations of n-alkane chains in water

scientific article

Solvent quality influences surface structure of glassy polymer thin films after evaporation.

scientific article published in November 2017

Stabilizing colloidal crystals by leveraging void distributions.

scientific article published on 21 July 2014

Stratification Dynamics in Drying Colloidal Mixtures

scientific article published on 28 March 2017

Stratification in Drying Polymer-Polymer and Colloid-Polymer Mixtures.

scientific article published on 9 August 2017

Structural transitions of solvent-free oligomer-grafted nanoparticles

scientific article published on 01 September 2011

Structure and dynamics of surfactant and hydrocarbon aggregates on graphite: a molecular dynamics simulation study.

scientific article

Structure of phase-separated athermal colloid-polymer systems in the protein limit

scientific article published on 27 February 2013

Structure of solvent-free grafted nanoparticles: molecular dynamics and density-functional theory

scientific article published on 01 September 2011

Structured Nanoparticles from the Self-Assembly of Polymer Blends through Rapid Solvent Exchange

scientific article

Surfactant and hydrocarbon aggregates on defective graphite surface: structure and dynamics.

scientific article published on 24 September 2008

System-Size Dependence of Electrolyte Activity Coefficients in Molecular Simulations

scientific article published on 3 January 2018

Systematic determination of order parameters for chain dynamics using diffusion maps.

scientific article

Temperature-dependent solubilities and mean ionic activity coefficients of alkali halides in water from molecular dynamics simulations.

scientific article published in July 2015

Thermodynamic analysis of the stability of planar interfaces between coexisting phases and its application to supercooled water

scientific article published on 01 June 2019

Thermodynamic and Transport Properties of H2O + NaCl from Polarizable Force Fields.

scientific article published in August 2015

Thermodynamic properties of lattice hard-sphere models

scientific article published in September 2005

Thermodynamic signatures and cluster properties of self-assembly in systems with competing interactions.

scientific article published on 20 October 2017

Thermodynamics of electrolytes on anisotropic lattices

scientific article published on 18 December 2003

Thin films of homopolymers and cylinder-forming diblock copolymers under shear.

scientific article published in August 2014

Tracing the critical loci of binary fluid mixtures using molecular simulation

scientific article published in August 2006

Tuning polymer architecture to manipulate the relative stability of different colloid crystal morphologies.

scientific article published in July 2015

Universality class of criticality in the restricted primitive model electrolyte.

scientific article published on 18 April 2002

Universality of ionic criticality: size- and charge-asymmetric electrolytes

scientific article published on 03 November 2005

Viscosity of Nafion oligomers as a function of hydration and counterion type: a molecular dynamics study

scientific article published on 19 November 2014

Water: A Tale of Two Liquids.

scientific article

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