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Multiscale modelling of stimuli-responsive nanoreactors

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Publications

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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
DOI: 10.1039/c8sm00399h

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
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
DOI: 10.1021/acsnano.9b04279