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Theoretical and Computational Insight into Solvent and Specific Ion Effects for Polyelectrolytes: The Importance of Local Molecular Interactions

Molecules (Basel, Switzerland), 2020-04, Vol.25 (7), p.1661

Smiatek, Jens

2020

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Simulation of weak polyelectrolytes: a comparison between the constant pH and the reaction ensemble method

The European physical journal. ST, Special topics, 2017-04, Vol.226 (4), p.725-736

2017

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A refined polarizable water model for the coarse-grained MARTINI force field with long-range electrostatic interactions

The Journal of chemical physics, 2017-02, Vol.146 (5), p.054501-054501

2017

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Calculation of donor numbers: Computational estimates for the Lewis basicity of solvents

Journal of molecular liquids, 2021-01, Vol.322, p.114506, Article 114506

2021

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Aqueous ionic liquids and their effects on protein structures: an overview on recent theoretical and experimental results

Journal of physics. Condensed matter, 2017-06, Vol.29 (23), p.233001-233001

Smiatek, Jens

2017

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The Effect of Small Organic Cosolutes on Water Structure and Dynamics

Journal of chemical and engineering data, 2020-03, Vol.65 (3), p.1197-1210

2020

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Unraveling the Impact of Acetylation Patterns in Chitosan Oligomers on Cu2+ Ion Binding: Insights from DFT Calculations

International journal of molecular sciences, 2023-09, Vol.24 (18), p.13792

2023

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Coarse-grained simulations of polyelectrolyte complexes: MARTINI models for poly(styrene sulfonate) and poly(diallyldimethylammonium)

The Journal of chemical physics, 2015-12, Vol.143 (24), p.243151-243151

2015

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Influence of Cosolutes on Chemical Equilibrium: a Kirkwood–Buff Theory for Ion Pair Association–Dissociation Processes in Ternary Electrolyte Solutions

Journal of physical chemistry. C, 2018-05, Vol.122 (19), p.10293-10302

2018

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Stabilizing effect of TMAO on globular PNIPAM states: preferential attraction induces preferential hydration

Physical chemistry chemical physics : PCCP, 2016-01, Vol.18 (46), p.31459-31470

2016

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Specific Ion Effects and the Law of Matching Solvent Affinities: A Conceptual Density Functional Theory Approach

The journal of physical chemistry. B, 2020-03, Vol.124 (11), p.2191-2197

Smiatek, Jens

2020

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Enthalpic contributions to solvent–solute and solvent–ion interactions: Electronic perturbation as key to the understanding of molecular attraction

The Journal of chemical physics, 2019-05, Vol.150 (17), p.174112-174112

Smiatek, Jens

2019

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The stretching force on a tethered polymer in pressure-driven flow

The Journal of chemical physics, 2017-07, Vol.147 (3), p.034902-034902

2017

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Properties of Ion Complexes and Their Impact on Charge Transport in Organic Solvent-Based Electrolyte Solutions for Lithium Batteries: Insights from a Theoretical Perspective

Batteries (Basel), 2018-12, Vol.4 (4), p.62

2018

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Separation of chiral particles in micro- or nanofluidic channels

Physical review letters, 2012-05, Vol.108 (21), p.214504-214504, Article 214504

2012

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Peptides in the presence of aqueous ionic liquids: tunable co-solutes as denaturants or protectants?

Physical chemistry chemical physics : PCCP, 2015-01, Vol.17 (39), p.26049-26053

2015

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Nudged-elastic band used to find reaction coordinates based on the free energy

The Journal of chemical physics, 2014-02, Vol.140 (7), p.074109-074109

2014

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Osmolyte Effects: Impact on the Aqueous Solution around Charged and Neutral Spheres

The journal of physical chemistry. B, 2014-01, Vol.118 (3), p.771-782

Smiatek, Jens

2014

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Calculation of free energy landscapes: A histogram reweighted metadynamics approach

Journal of computational chemistry, 2011-07, Vol.32 (10), p.2084-2096

2011

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The influence of charged-induced variations in the local permittivity on the static and dynamic properties of polyelectrolyte solutions

The Journal of chemical physics, 2015-12, Vol.143 (24), p.243140-243140

2015

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The properties of residual water molecules in ionic liquids: a comparison between direct and inverse Kirkwood-Buff approaches

Physical chemistry chemical physics : PCCP, 2017, Vol.19 (29), p.18924-18937

2017

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Local Water Dynamics around Antifreeze Protein Residues in the Presence of Osmolytes: The Importance of Hydroxyl and Disaccharide Groups

The journal of physical chemistry. B, 2014-10, Vol.118 (40), p.11613-11621

2014

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Fluorinated Cyclic Phosphorus(III)-Based Electrolyte Additives for High Voltage Application in Lithium-Ion Batteries: Impact of Structure–Reactivity Relationships on CEI Formation and Cell Performance

ACS applied materials & interfaces, 2019-05, Vol.11 (18), p.16605-16618

2019

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Stretching of surface-tethered polymers in pressure-driven flow under confinement

Soft matter, 2017, Vol.13 (36), p.6189-6196

2017

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Properties of the polarizable MARTINI water model: A comparative study for aqueous electrolyte solutions

Journal of molecular liquids, 2015-12, Vol.212, p.103-110

2015

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Theoretical and Computational Insight into Solvent and Specific Ion Effects for Polyelectrolytes: The Importance of Local Molecular Interactions

Simulation of weak polyelectrolytes: a comparison between the constant pH and the reaction ensemble method

A refined polarizable water model for the coarse-grained MARTINI force field with long-range electrostatic interactions

Calculation of donor numbers: Computational estimates for the Lewis basicity of solvents

Aqueous ionic liquids and their effects on protein structures: an overview on recent theoretical and experimental results

The Effect of Small Organic Cosolutes on Water Structure and Dynamics

Unraveling the Impact of Acetylation Patterns in Chitosan Oligomers on Cu2+ Ion Binding: Insights from DFT Calculations

Coarse-grained simulations of polyelectrolyte complexes: MARTINI models for poly(styrene sulfonate) and poly(diallyldimethylammonium)

Influence of Cosolutes on Chemical Equilibrium: a Kirkwood–Buff Theory for Ion Pair Association–Dissociation Processes in Ternary Electrolyte Solutions

Stabilizing effect of TMAO on globular PNIPAM states: preferential attraction induces preferential hydration

Specific Ion Effects and the Law of Matching Solvent Affinities: A Conceptual Density Functional Theory Approach

Enthalpic contributions to solvent–solute and solvent–ion interactions: Electronic perturbation as key to the understanding of molecular attraction

The stretching force on a tethered polymer in pressure-driven flow

Properties of Ion Complexes and Their Impact on Charge Transport in Organic Solvent-Based Electrolyte Solutions for Lithium Batteries: Insights from a Theoretical Perspective

Separation of chiral particles in micro- or nanofluidic channels

Peptides in the presence of aqueous ionic liquids: tunable co-solutes as denaturants or protectants?

Nudged-elastic band used to find reaction coordinates based on the free energy

Osmolyte Effects: Impact on the Aqueous Solution around Charged and Neutral Spheres

Calculation of free energy landscapes: A histogram reweighted metadynamics approach

The influence of charged-induced variations in the local permittivity on the static and dynamic properties of polyelectrolyte solutions

The properties of residual water molecules in ionic liquids: a comparison between direct and inverse Kirkwood-Buff approaches

Local Water Dynamics around Antifreeze Protein Residues in the Presence of Osmolytes: The Importance of Hydroxyl and Disaccharide Groups

Fluorinated Cyclic Phosphorus(III)-Based Electrolyte Additives for High Voltage Application in Lithium-Ion Batteries: Impact of Structure–Reactivity Relationships on CEI Formation and Cell Performance

Stretching of surface-tethered polymers in pressure-driven flow under confinement

Properties of the polarizable MARTINI water model: A comparative study for aqueous electrolyte solutions

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