Anionic polyelectrolyte poly(acrylic acid) (PAA) chain shrinkage in water–ethanol solution in presence of Li+ and Cs+ metal ions studied by molecular dynamics simulations

Influence of higher valent ions on flexible polyelectrolyte stiffness and counter-ion distribution

(2016) Alexandros Chremos et al.   JOURNAL OF CHEMICAL PHYSICS

Polyelectrolyte conformational transition in aqueous solvent mixture influenced by hydrophobic interactions and hydrogen bonding effects: PAA–water–ethanol

(2016) Praveenkumar Sappidi et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Counter-ion distribution around flexible polyelectrolytes having different molecular architecture

(2016) Alexandros Chremos et al.   Soft Matter

Investigation of the Structure of Ethanol–Water Mixtures by Molecular Dynamics Simulation I: Analyses Concerning the Hydrogen-Bonded Pairs

(2015) Orsolya Gereben et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Counterion mixing effects on conformational transitions of polyelectrolytes 3: coil-globule transition of alkali metal and tetraalkyl ammonium polysulfonates

(2014) Hisashi Mori et al.   COLLOID AND POLYMER SCIENCE

Effects of Temperature Control Algorithms on Transport Properties and Kinetics in Molecular Dynamics Simulations

(2013) Joseph E. Basconi et al.   Journal of Chemical Theory and Computation

Charge density-dependent coil–globule transition of alkali metal polycarboxylates in aqueous organic solvent mixtures

(2012) Kirita Satoh et al.   COLLOID AND POLYMER SCIENCE

Collapse of a weak polyelectrolyte star in a poor solvent

(2012) Alexey A. Polotsky et al.   Soft Matter

Origin of the Difference in Structural Behavior of Poly(acrylic acid) and Poly(methacrylic acid) in Aqueous Solution Discerned by Explicit-Solvent Explicit-Ion MD Simulations

(2011) Muralidharan S. Sulatha et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Polyelectrolytes in Salt Solutions: Molecular Dynamics Simulations

(2011) Jan-Michael Y. Carrillo et al.   MACROMOLECULES

Simulating water with rigid non-polarizable models: a general perspective

(2011) Carlos Vega et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A comparative Molecular Dynamics study of water–methanol and acetone–methanol mixtures

(2010) Aurélien Perera et al.   JOURNAL OF MOLECULAR LIQUIDS

Limitations of the Derjaguin Approximation and the Lorentz−Berthelot Mixing Rule

(2010) Jan Forsman et al.   LANGMUIR

Strong Intermolecular Association between Short Poly(ethacrylic acid) Chains in Aqueous Solutions

(2009) Sebastijan Peljhan et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Counterion mixing effects on the conformational transitions of polyelectrolytes. I. Volume phase transition and coil-globule transition of alkali metal poly(acrylate)s

(2009) Mariko Hayashi et al.   JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS

Theory and simulations of charged polymers: From solution properties to polymeric nanomaterials

(2008) A DOBRYNIN   CURRENT OPINION IN COLLOID & INTERFACE SCIENCE

Molecular dynamics simulation of confined fluids in isosurface-isothermal-isobaric ensemble

(2008) Hossein Eslami et al.   JOURNAL OF CHEMICAL PHYSICS

GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

(2008) Berk Hess et al.   Journal of Chemical Theory and Computation

Liquid State Theory of Polyelectrolyte Solutions†

(2008) Arun Yethiraj   JOURNAL OF PHYSICAL CHEMISTRY B

Collapse of Linear Polyelectrolyte Chains in a Poor Solvent: When Does a Collapsing Polyelectrolyte Collect its Counterions?

(2008) Peter Loh et al.   MACROMOLECULES