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Multiscale modelling of stimuli-responsive nanoreactors

CORDIS provides links to public deliverables and publications of HORIZON projects.

Links to deliverables and publications from FP7 projects, as well as links to some specific result types such as dataset and software, are dynamically retrieved from OpenAIRE .

Publications

How the shape and chemistry of molecular penetrants control the permeability of responsive hydrogels

Author(s): Matej Kanduc, Won Kyu Kim, Rafael Roa, and Joachim Dzubiella
Published in: ACS Nano, 2020, ISSN 1936-0851
Publisher: American Chemical Society

Controlling the Microstructure and Phase Behavior of Confined Soft Colloids by Active Interaction Switching

Author(s): Arturo Moncho-Jordá, Joachim Dzubiella
Published in: Physical Review Letters, Issue 125/7, 2020, Page(s) 078001, ISSN 0031-9007
Publisher: American Physical Society
DOI: 10.1103/physrevlett.125.078001

Coverage fluctuations and correlations in nanoparticle-catalyzed diffusion-influenced bimolecular reactions

Author(s): Yi-Chen Lin, Won Kyu Kim, and Joachim Dzubiella
Published in: J. Phys. Chem. C, 2020, ISSN 1932-7447
Publisher: American Chemical Society

Competitive sorption of monovalent and divalent ions by highly charged globular macromolecules

Author(s): Rohit Nikam, Xiao Xu, Matej Kanduč, Joachim Dzubiella
Published in: The Journal of Chemical Physics, Issue 153/4, 2020, Page(s) 044904, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0018306

Tuning the selective permeability of polydisperse polymer networks

Author(s): Won Kyu Kim, Richard Chudoba, Sebastian Milster, Rafael Roa, Matej Kanduč, Joachim Dzubiella
Published in: Soft Matter, Issue 16/35, 2020, Page(s) 8144-8154, ISSN 1744-683X
Publisher: Royal Society of Chemistry
DOI: 10.1039/d0sm01083a

Catalyzed Bimolecular Reactions in Responsive Nanoreactors

Author(s): Rafael Roa, Won Kyu Kim, Matej Kanduč, Joachim Dzubiella, Stefano Angioletti-Uberti
Published in: ACS Catalysis, Issue 7/9, 2017, Page(s) 5604-5611, ISSN 2155-5435
Publisher: American Chemical Society
DOI: 10.1021/acscatal.7b01701

Cosolute Partitioning in Polymer Networks: Effects of Flexibility and Volume Transitions

Author(s): Won Kyu Kim, Arturo Moncho-Jordá, Rafael Roa, Matej Kanduč, Joachim Dzubiella
Published in: Macromolecules, Issue 50/16, 2017, Page(s) 6227-6237, ISSN 0024-9297
Publisher: American Chemical Society
DOI: 10.1021/acs.macromol.7b01206

Product interactions and feedback in diffusion-controlled reactions

Author(s): Rafael Roa, Toni Siegl, Won Kyu Kim, Joachim Dzubiella
Published in: The Journal of Chemical Physics, Issue 148/6, 2018, Page(s) 064705, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/1.5016608

Catalysis by Metallic Nanoparticles in Solution: Thermosensitive Microgels as Nanoreactors

Author(s): Rafael Roa, Stefano Angioletti-Uberti, Yan Lu, Joachim Dzubiella, Francesco Piazza, Matthias Ballauff
Published in: Zeitschrift für Physikalische Chemie, Issue 0/0, 2018, ISSN 0942-9352
Publisher: Oldenbourg Wissenschaftsverlag GmbH
DOI: 10.1515/zpch-2017-1078

Communication: Resonance reaction in diffusion-influenced bimolecular reactions

Author(s): Jakob J. Kolb, Stefano Angioletti-Uberti, Joachim Dzubiella
Published in: The Journal of Chemical Physics, Issue 144/8, 2016, Page(s) 081102, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/1.4942998

Swelling of ionic microgel particles in the presence of excluded-volume interactions: a density functional approach

Author(s): Arturo Moncho-Jordá, Joachim Dzubiella
Published in: Phys. Chem. Chem. Phys., Issue 18/7, 2016, Page(s) 5372-5385, ISSN 1463-9076
Publisher: Royal Society of Chemistry
DOI: 10.1039/C5CP07794J

Theory of Solvation-Controlled Reactions in Stimuli-Responsive Nanoreactors

Author(s): Stefano Angioletti-Uberti, Yan Lu, Matthias Ballauff, Joachim Dzubiella
Published in: The Journal of Physical Chemistry C, Issue 119/27, 2015, Page(s) 15723-15730, ISSN 1932-7447
Publisher: American Chemical Society
DOI: 10.1021/acs.jpcc.5b03830

Thermosensitive Cu 2 O–PNIPAM core–shell nanoreactors with tunable photocatalytic activity

Author(s): He Jia, Rafael Roa, Stefano Angioletti-Uberti, Katja Henzler, Andreas Ott, Xianzhong Lin, Jannik Möser, Zdravko Kochovski, Alexander Schnegg, Joachim Dzubiella, Matthias Ballauff, Yan Lu
Published in: J. Mater. Chem. A, Issue 4/24, 2016, Page(s) 9677-9684, ISSN 2050-7488
Publisher: Royal Society of Chemistry
DOI: 10.1039/C6TA03528K

Guanidinium can both Cause and Prevent the Hydrophobic Collapse of Biomacromolecules

Author(s): Jan Heyda, Halil I. Okur, Jana Hladílková, Kelvin B. Rembert, William Hunn, Tinglu Yang, Joachim Dzubiella, Pavel Jungwirth, Paul S. Cremer
Published in: Journal of the American Chemical Society, Issue 139/2, 2017, Page(s) 863-870, ISSN 0002-7863
Publisher: American Chemical Society
DOI: 10.1021/jacs.6b11082

Tuning the critical solution temperature of polymers by copolymerization

Author(s): Bernhard Schulz, Richard Chudoba, Jan Heyda, Joachim Dzubiella
Published in: The Journal of Chemical Physics, Issue 143/24, 2015, Page(s) 243119, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/1.4934017

Reaction rate of a composite core–shell nanoreactor with multiple nanocatalysts

Author(s): Marta Galanti, Duccio Fanelli, Stefano Angioletti-Uberti, Matthias Ballauff, Joachim Dzubiella, Francesco Piazza
Published in: Phys. Chem. Chem. Phys., Issue 18/30, 2016, Page(s) 20758-20767, ISSN 1463-9076
Publisher: Royal Society of Chemistry
DOI: 10.1039/C6CP01179A

Selective solute adsorption and partitioning around single PNIPAM chains

Author(s): Matej Kanduč, Richard Chudoba, Karol Palczynski, Won Kyu Kim, Rafael Roa, Joachim Dzubiella
Published in: Phys. Chem. Chem. Phys., Issue 19/8, 2017, Page(s) 5906-5916, ISSN 1463-9076
Publisher: Royal Society of Chemistry
DOI: 10.1039/C6CP08366H

Potential of mean force and transient states in polyelectrolyte pair complexation

Author(s): Xiao Xu, Matej Kanduč, Jianzhong Wu, Joachim Dzubiella
Published in: The Journal of Chemical Physics, Issue 145/3, 2016, Page(s) 034901, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/1.4958675

Chasing Aqueous Biphasic Systems from Simple Salts by Exploring the LiTFSI/LiCl/H 2 O Phase Diagram

Author(s): Nicolas Dubouis, Chanbum Park, Michaël Deschamps, Soufiane Abdelghani-Idrissi, Matej Kanduč, Annie Colin, Mathieu Salanne, Joachim Dzubiella, Alexis Grimaud, Benjamin Rotenberg
Published in: ACS Central Science, Issue 5/4, 2019, Page(s) 640-643, ISSN 2374-7943
Publisher: ACS
DOI: 10.1021/acscentsci.8b00955

Interaction of Charged Patchy Protein Models with Like-Charged Polyelectrolyte Brushes

Author(s): Cemil Yigit, Matej Kanduč, Matthias Ballauff, Joachim Dzubiella
Published in: Langmuir, Issue 33/1, 2016, Page(s) 417-427, ISSN 0743-7463
Publisher: American Chemical Society
DOI: 10.1021/acs.langmuir.6b03797

Tuning the Permeability of Dense Membranes by Shaping Nanoscale Potentials

Author(s): Won Kyu Kim, Matej Kanduč, Rafael Roa, Joachim Dzubiella
Published in: Physical Review Letters, Issue 122/10, 2019, ISSN 0031-9007
Publisher: American Physical Society
DOI: 10.1103/PhysRevLett.122.108001

Sorption and Spatial Distribution of Protein Globules in Charged Hydrogel Particles

Author(s): Irene Adroher-Benítez, Arturo Moncho-Jordá, Joachim Dzubiella
Published in: Langmuir, Issue 33/18, 2017, Page(s) 4567-4577, ISSN 0743-7463
Publisher: American Chemical Society
DOI: 10.1021/acs.langmuir.7b00356

Selective Molecular Transport in Thermoresponsive Polymer Membranes: Role of Nanoscale Hydration and Fluctuations

Author(s): Matej Kanduč, Won Kyu Kim, Rafael Roa, Joachim Dzubiella
Published in: Macromolecules, Issue 51/13, 2018, Page(s) 4853-4864, ISSN 0024-9297
Publisher: American Chemical Society
DOI: 10.1021/acs.macromol.8b00735

Variational implicit-solvent predictions of the dry–wet transition pathways for ligand–receptor binding and unbinding kinetics

Author(s): Shenggao Zhou, R. Gregor Weiß, Li-Tien Cheng, Joachim Dzubiella, J. Andrew McCammon, Bo Li
Published in: Proceedings of the National Academy of Sciences, Issue 116/30, 2019, Page(s) 14989-14994, ISSN 0027-8424
Publisher: National Academy of Sciences
DOI: 10.1073/pnas.1902719116

Charge and hydration structure of dendritic polyelectrolytes: molecular simulations of polyglycerol sulphate

Author(s): Rohit Nikam, Xiao Xu, Matthias Ballauff, Matej Kanduč, Joachim Dzubiella
Published in: Soft Matter, Issue 14/21, 2018, Page(s) 4300-4310, ISSN 1744-683X
Publisher: Royal Society of Chemistry
DOI: 10.1039/c8sm00714d

Transfer Free Energies and Partitioning of Small Molecules in Collapsed PNIPAM Polymers

Author(s): Matej Kanduč, Won Kyu Kim, Rafael Roa, Joachim Dzubiella
Published in: The Journal of Physical Chemistry B, Issue 123/3, 2018, Page(s) 720-728, ISSN 1520-6106
Publisher: American Chemical Society
DOI: 10.1021/acs.jpcb.8b10134

Nonequilibrium Uptake Kinetics of Molecular Cargo into Hollow Hydrogels Tuned by Electrosteric Interactions

Author(s): Arturo Moncho-Jordá, Alicia Germán-Bellod, Stefano Angioletti-Uberti, Irene Adroher-Benítez, Joachim Dzubiella
Published in: ACS Nano, 2019, ISSN 1936-0851
Publisher: American Chemical Society
DOI: 10.1021/acsnano.8b07609

Tailoring the Variational Implicit Solvent Method for New Challenges: Biomolecular Recognition and Assembly

Author(s): Clarisse Gravina Ricci, Bo Li, Li-Tien Cheng, Joachim Dzubiella, J. Andrew McCammon
Published in: Frontiers in Molecular Biosciences, Issue 5, 2018, ISSN 2296-889X
Publisher: Frontiers in molecular biosciences
DOI: 10.3389/fmolb.2018.00013

Cross-linker effect on solute adsorption in swollen thermoresponsive polymer networks

Author(s): Sebastian Milster, Richard Chudoba, Matej Kanduč, Joachim Dzubiella
Published in: Physical Chemistry Chemical Physics, Issue 21/12, 2019, Page(s) 6588-6599, ISSN 1463-9076
Publisher: Royal Society of Chemistry
DOI: 10.1039/C8CP07601D

Ionic structure around polarizable metal nanoparticles in aqueous electrolytes

Author(s): Bendix Petersen, Rafael Roa, Joachim Dzubiella, Matej Kanduč
Published in: Soft Matter, Issue 14/20, 2018, Page(s) 4053-4063, ISSN 1744-683X
Publisher: Royal Society of Chemistry
DOI: 10.1039/c8sm00399h

Modeling of stimuli-responsive nanoreactors: rational rate control towards the design of colloidal enzymes

Author(s): Matej Kanduč, Won Kyu Kim, Rafael Roa, Joachim Dzubiella
Published in: Molecular Systems Design & Engineering, 2020, ISSN 2058-9689
Publisher: Royal Society of Chemistry
DOI: 10.1039/c9me00106a

Enhanced Catalytic Activity of Gold@Polydopamine Nanoreactors with Multi-compartment Structure Under NIR Irradiation

Author(s): Shilin Mei, Zdravko Kochovski, Rafael Roa, Sasa Gu, Xiaohui Xu, Hongtao Yu, Joachim Dzubiella, Matthias Ballauff, Yan Lu
Published in: Nano-Micro Letters, Issue 11/1, 2019, ISSN 2150-5551
Publisher: Open Access Science Online
DOI: 10.1007/s40820-019-0314-9

Aqueous Nanoclusters Govern Ion Partitioning in Dense Polymer Membranes

Author(s): Matej Kanduč, Won Kyu Kim, Rafael Roa, Joachim Dzubiella
Published in: ACS Nano, Issue 13/10, 2019, Page(s) 11224-11234, ISSN 1936-0851
Publisher: American Chemical Society
DOI: 10.1021/acsnano.9b04279

Thermal Compaction of Disordered and Elastin-like Polypeptides: A Temperature-Dependent, Sequence-Specific Coarse-Grained Simulation Model

Author(s): Upayan Baul, Michael Bley, Joachim Dzubiella
Published in: Biomacromolecules, Issue 21/9, 2020, Page(s) 3523-3538, ISSN 1525-7797
Publisher: American Chemical Society
DOI: 10.1021/acs.biomac.0c00546

Structure and position-dependent properties of inhomogeneous suspensions of responsive colloids

Author(s): Yi-Chen Lin, Benjamin Rotenberg, and Joachim Dzubiella
Published in: Phys. Rev. E, 2020, ISSN 2470-0045
Publisher: AIP

Ion-specific adsorption on bare gold nanoparticles in aqueous solution: double-layer structure and surface potentials

Author(s): Zhujie Li, Victor G. Ruiz, Matej Kanduč, Joachim Dzubiella
Published in: Langmuir, 2020, ISSN 0743-7463
Publisher: American Chemical Society

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