Publications

The following list shows publications from 2018 - now. The full list of publications can be viewed through Google Scholar.

   2024:

• Tracer dynamics in polymer networks: generalized Langevin description
  Sebastian Milster, Fabian Koch, Christoph Widder, Tanja Schilling, and Joachim Dzubiella, J. Chem. Phys. 160, 094901, Feature Article, (2024).
  
  
• Photo-excited charge transfer from adamantane to electronic bound states in water
  Xiangfei Wang, Thorren Kirschbaum, Karol Palczynski, Pascal Krause, Joachim Dzubiella, and Annika Bande, Phys. Chem. Chem. Phys. 26, 8158 (2024).
   
• Unveiling the Borohydride Ion Through Force-Field Development
  Shavkat Mamatkulov, Jakub Polak, Jamoliddin Razzokov, Petr Slavicek, Joachim Dzubiella, Matej Kanduc, and Jan Heyda, J. Chem. Theo. Comp. 20, 1263 (2024).
  
  
• External field-driven property localization in liquids of responsive macromolecules
  Arturo Moncho-Jorda, Sebastien Groh, and Joachim Dzubiella, J. Chem. Phys. 160, 024904 (2024).
  

   2023:

• Salt Effects on Caffeine across Concentration Regimes
  Stefan Hervo-Hansen, Jakub Polak, Marketa Tomandlova, Joachim Dzubiella, Jan Heyda, and Mikael Lund, J. Phys. Chem. B 127, 10253 (2023) 
  
  
• Mean-field models of the chemical fueling of transient soft matter states
  Sven Pattloch and Joachim Dzubiella, Soft Matter 19, 7804 (2023).
  
  
• Synergistic chemomechanical dynamics of feedback-controlled microreactors
  Sebastian Milster, Abeer Darwish, Nils Göth, and Joachim Dzubiella, Phys. Rev. E 108, L042601 (2023).
  
  
• Intramolecular structural heterogeneity altered by long-range contacts in intrinsically disordered proteins
  Gil Koren, Sagi Meir, Lennard Holschuh et al., Omar Saleh, Joachim Dzubiella and Roy Beck, Proc. Natl. Acad. Sci (USA) 120, e2220180120 (2023).
  
  
• Solvation structure of conjugated organosulfur polymers for lithium-sulfur battery cathodes
  Diptesh Gayen, Yannik Schütze, Sebastien Groh, and Joachim Dzubiella, ACS Applied Polymer Materials 5, 4799 (2023).
  
  
• Machine Learning Frontier Orbital Energies of Nanodiamonds
  Thorren Kirschbaum, Börries von Segern, Joachim Dzubiella, Annika Bande, and Frank Noe, J. Chem. Theo. Comp. 19, 4461 (2023). 
  
  
• How regiochemistry influences aggregation behavior and charge transport in conjugated organosulfur polymer cathodes for lithium-sulfur batteries
  Yannik Schütze, Diptesh Gayen, Karol Palczynski, Ranielle de Oliveira Silva, Yan Lu, Michael Tovar, Pouya Partovi-Azar, Annika Bande, and Joachim Dzubiella, ACS Nano 17, 7889 (2023)
  
  
• Liquid structure of bistable responsive macromolecules using mean-field density functional theory
  Arturo Moncho-Jorda, Nils Göth, and Joachim Dzubiella, Soft Matter 19, 2832 (2023).
  
  
• Feedback-controlled solute transport through chemo-responsive polymer membranes
  Sebastian Milster, Won Kyu Kim, and Joachim Dzubiella, J. Chem. Phys. 158, 104903 (2023).
  
  
• Hydration structure of diamondoids from reactive force fields
  Karol Palczynski, Thorren Kirschbaum, Annika Bande, and Joachim Dzubiella  J. Phys Chem. C 127, 3217 (2023).
  
  

   2022:

• Active responsive colloids driven by internal dichtomous noise
  Nils Göth, Upayan Baul, and Joachim Dzubiella, Phys. Rev. E 106, 064611 (2022).
  
  
• Toward unveiling structure-property relationships from ionic ordering in Li/S batteries: MD simulations vs. neutron scattering
  Chanbum Park, Matej Kanduc, Thomas F. Headen, Tristan Youngs, Joachim Dzubiella, and Sebastian Risse,  Energy Storage Materials 52, 85-93 (2022).
  
  
• Active responsive colloids coupled to different thermostats
  Polina Gaindrik, Upayan Baul, and Joachim Dzubiella, Phys. Rev. E 106, 014613 (2022).
  
  
• Permeability of polymer membranes beyond linear response
  Won Kyu Kim, Sebastian Milster, Rafael Roa, Matej Kanduc, and Joachim Dzubiella, Macromolecules 55, 7327 (2022).
  
  
• Constructing organosulfur cathodes based on conducting thiol-polymers for Li/S batteries
  Jiaoyi Ning et al., Yannik Schütze, Annika Bande, Joachim Dzubiella, and Yan Lu, Chem. Sus. Chem., e202200434, (2022).
  
  
• Growth modes of partially fluorinated organic molecules on amorphous silicon dioxide
  Mila Miletic, Karol Palczynski, and Joachim Dzubiella, Phys. Rev. Materials 6, 033403 (2022).
  
  
• Effects of oxidative adsorbates and cluster formation on the electronic structure of nanodiamonds
  Thorren Kirschbaum, Tristan Petit, Joachim Dzubiella, and Annika Bande, J. Comp. Chem. 43, 923 (2022).
  
  
• Nonequilibrium free energy during polymer chain growth
  Michael Bley and Joachim Dzubiella, J. Chem. Phys. 156, 084902 (2022)
  
  
• Active interaction switching controls the dynamic heterogeneity of soft colloidal dispersions
  Michael Bley, Pablo I. Hurtado, Joachim Dzubiella, and Arturo Moncho-Jorda, Soft Matter 18, 397 (2022).
  

  
  
  2021:

  
  
• Modulating internal transition kinetics in responsive macromolecules by collective crowding
  Upayan Baul, Nils Goeth, Michael Bley, and Joachim Dzubiella, J. Chem. Phys. 155, 254902 (2021).
  
  
• Combined first principles-statistical mechanics approach to sulfur structure in organic cathode hosts for polymer based lithium-sulfur (Li-S) batteries
  Yannik Schütze, Ranielle de Oliveira Silva, Jiaoyi Ning, Jörg Rappich, Yan Lu, Victor G. Ruiz, Annika Bande and Joachim Dzubiella, Phys. Chem. Chem. Phys. 23, 26709-26720 (2021). 
  
  
• Controlling solvent quality by time: Self-avoiding sprints in nonequilibrium polymerization
  Michael Bley, Upayan Baul, and Joachim Dzubiella, Phys. Rev. E 104, 034501 (2021).
  
  
• Nanochannels and nanodroplets in polymer membranes controlling ionic transport
  Matej Kanduc, Rafael Roa, Won Kyu Kim, and Joachim Dzubiella, Curr. Opin. Coll. Interf. Sci., accepted (2021).
  
  
• Active binary switching of soft colloids: stability and structural properties
  Michael Bley, Joachim Dzubiella, and Arturo Moncho-Jorda, Soft Matter 17, 7682 (2021).
  
  
• Highly Heterogeneous Polarization and Hydration of Gold Nanoparticles in Aqueous Electrolytes
  Zhujie Li, Matej Kanduc, Victor Ruiz, and Joachim Dzubiella, ACS Nano 15, 13155 (2021).
  
  
• How the hydroxilation state of the (110)-rutile TiO2 surface governs its electric double layer properties
  Sebastien Groh, Holger-Dietrich Sassnick, Victor Ruiz, Joe Dzubiella, Phys. Chem. Chem. Phys. 23, 14770 (2021).
  
  

• Electrostatic Reaction Inhibition in Nanoparticle Catalysis
  Yi-Chen Lin, Rafael Roa, and Joachim Dzubiella, Langmuir 37, 6800 (2021).
  
  
• Tuning the permeability of regular polymeric networks by the cross-linker ratio
  Sebastian Milster, Won Kyu Kim, Matej Kanduc, and Joachim Dzubiella, J. Chem. Phys. 154, 154902 (2021).
  
  
• Facilitating target search in polymer networks: Effects of target size and mixed 1D/3D diffusion
  Xiao Xu, Won Kyu Kim, and Joachim Dzubiella, Phys. Rev. E 102, 032502 (2021).
  
  
• Kinetics of 4-NP reduction by silver nanoparticles immobilized in thermoresponsive core-shell nanoreactors
  Daniel Besold, Sebastian Risse, Yan Lu, Joe Dzubiella, Matthias Ballauff, Ind. Eng. Chem. Res. 60, 3922 (2021).
  
  
• Structure and dynamics of responsive colloids with dynamical polydispersity
  Upayan Baul and Joachim Dzubiella, J. Phys.: Condens. Matter 33, 174002 (2021).
  
  
• How the shape and chemistry of molecular penetrants control the permeability of responsive hydrogels
  Matej Kanduc, Won Kyu Kim, Rafael Roa, and Joachim Dzubiella, ACS Nano 14, 614 (2021).
  
  

  2020:

  
  
• Coverage fluctuations and correlations in nanoparticle-catalyzed diffusion-influenced bimolecular reactions
  Yi-Chen Lin, Won Kyu Kim, and Joachim Dzubiella, J. Phys. Chem. C 124, 24204 (2020).
  
  
• Ion-specific adsorption on bare gold nanoparticles in aqueous solution: double-layer structure and surface potentials
  Zhujie Li, Victor Ruiz Lopez, Matej Kanduc, and Joachim Dzubiella, Langmuir 36, 13457 (2020).
  
  
• Quantifying entropic barriers in single-molecule surface diffusion
  Mila Miletic, Karol Palczynski, and Joachim Dzubiella, J. Chem. Phys. 153, 164713 (2020).
  
  
• Structure and position-dependent properties of inhomogeneous suspensions of responsive colloids
  Yi-Chen Lin, Benjamin Rotenberg, and Joachim Dzubiella, Phys. Rev. E 102, 042602 (2020).
  
  
• Tuning the selective permeability of polydisperse polymer networks
  Won Kyu Kim, Richard Chudoba, Sebastian Milster, Rafael Roa, Matej Kanduc, and Joachim Dzubiella, Soft Matter 16, 8144 (2020).
  
  
• Controlling the microstructure and phase behavior of confined soft colloids by active interaction switching
  Arturo Moncho-Jorda and Joachim Dzubiella, Phys. Rev. Lett. 125, 078001 (2020).
  
  
• Thermal compaction of disordered and elastin-like polypeptides: a temperature-dependent, sequence specific coarse-grained model
  Upayan Baul, Michael Bley, and Joachim Dzubiella, Biomacromolecules 21, 3523 (2020). 
  
  
• Competitive sorption of mono- versus divalent ions by highly charged globular macromolecules
  Rohit Nikam, Xiao Xu, Matej Kanduc, and Joachim Dzubiella, J. Chem. Phys. 153, 044904 (Featured Article) (2020).
  
  
• Probing the protein corona around charged macromolecules: interpretation of isothermal titration calorimetry, binding models & computer simulations
  Xiao Xu and Joachim Dzubiella, Colloid Polym. Sci. 298, 747, (Special Issue in Honor of Matthias Ballauff) (2020).
  
  
• Correlation Length in Concentrated Electrolytes: Insights from All-Atom Molecular Dynamics Simulations
  Sam W. Coles, Chanbum Park, Rohit Nikam, Matej Kanduc, Joachim Dzubiella, and Benjamin Rotenberg, J. Phys. Chem. B 124, 1778 (2020).
  
  
• Modeling of stimuli-responsive nanoreactors: rational rate control towards the design of colloidal enzymes
  Matej Kanduc, Won Kyu Kim, Rafael Roa, and Joachim Dzubiella, Molecular Systems Design & Engineering 5, 602 (2020).
  
  

  2019:

  
  
• Aqueous Nanoclusters Govern Ion Partitioning in Dense Polymer Membranes
  Matej Kanduc, Won Kyu Kim, Rafael Roa, and Joachim Dzubiella, ACS Nano 13, 11224-11234 (2019).
  
  
• Copolymer template directed synthesis of PDA@gold nanoreactors with interconnected channel structure
  Shilin Mei, Zradko Kochovski, Rafael Roa, Joachim Dzubiella, Sasa Gu, Matthias Ballauff, and Yan Lu, Nano-Micro Letters 11, 83 (2019).
  
  
• Variational implicit-solvent predictions of dry-wet transition pathways for ligand-receptor (un)binding kinetics
  Shenggao Zhou, R. Gregor Weiss, Li-Tien Chen, Joachim Dzubiella, J. Andrew McCammon, and Bo Li, Proc. Natl. Acad. Sci. (USA) 116, 14989 (2019)
  
  
• Structural and transport properties of Li/S battery electrolytes: role of the polysulfide species
  Chanbum Park, Arne Ronneburg, Sebastian Risse, Matthias Ballauff, Matej Kanduc, and Joachim Dzubiella, J. Phys. Chem. C 123, 10167 (2019).
  
  
• Chasing Aqueous Biphasic Systems from simple salts by exploring the LiTFSI/LiCl/H2O phase diagram
  Nicolas Dubouis, Chanbum Park, Michael Deschamps, Soufiane Abdelghani-Idrissi, Matej Kanduč, Annie Colin, Mathieu Salanne, Joachim Dzubiella, Alexis Grimaud, and Benjamin Rotenberg, ACS Central Science 5, 640 (2019).
  
  
• Cross-linker effect on solute adsorption in swollen thermoresponsive polymer networks
  Sebastian Milster, Richard Chudoba, Matej Kanduc, and Joachim Dzubiella, Phys. Chem. Chem. Phys. 21, 6588 (2019).
  
  
• Impact of polarity on the anisotropic diffusion of conjugated organic molecules on the zinc oxide surface
  Mila Miletic, Karol Palczynski, Matheus R. Jacobs, Ana M. Valencia, Caterina Cocchi, and Joachim Dzubiella, J. Phys. Chem. C 123, 6549  (2019).
  
  
• Tuning the permeability of dense membranes by shaping nanoscale potentials
  Won Kyu Kim, Matej Kanduc, Rafael Roa, and Joachim Dzubiella, Phys. Rev. Lett. 122, 108001 (2019).
  
  

• Nonequilibrium uptake kinetics of molecular cargo into hollow hydrogels tuned by electrosteric interactions
  Arturo Moncho-Jorda, Alicia German-Bellod, Stefano Angioletti-Uberti, Irene Adroher-Benitez, and Joachim Dzubiella, ACS Nano 13, 1602 (2019).
  
  
• Transfer free energies and partitioning of small molecules in collapsed PNIPAM polymers
  Matej Kanduc, Won Kyu Kim, Rafael Roa, and Joachim Dzubiella, J. Phys Chem B. 123, 720  (2019).
  

  
  2018:
  
  

• Tuning the collapse transition of charged polymers by ion-specific screening and adsorption
  Richard Chudoba, Jan Heyda, Joachim Dzubiella, Soft Matter 14, 9631 (2018).
  
  

• Affinity, kinetics, and pathways of anisotropic ligands binding to hydrophobic model pockets
  R. Gregor Weiss, Richard Chudoba, Piotr Setny, and Joachim Dzubiella, J. Chem. Phys. 149, 094902 (2018).
  
  

• Thermodynamics of the binding of lysozyme to a dendritic polyelectrolyte: Electrostatics vs. hydration
  Qidi Ran, Xiao Xu, Joachim Dzubiella, Rainer Haag, and Matthias Ballauff, ACS Omega 3, 9086 (2018).
  
  

• Interaction of Proteins with Polyelectrolytes: A comparison between theory and experiment
  Xiao Xu, Stefano Angioletti-Uberti, Yan Lu, Joachim Dzubiella, Matthias Ballauff, Langmuir 35, 5373 (2018).
  
  

• Interaction of human serum albumin with dendritic polyglycerol sulfate: Rationalizing the thermodynamics of binding
  Qidi Ran, Xiao Xu, Pradip Dey, Shun Yu, Yan Lu, Joachim Dzubiella, and Matthias Ballauff, J. Chem. Phys. 149, 163324 (2018).
  
  

• Selective molecular transport in thermoresponsive polymer membranes: role of nanoscale hydration and fluctuations
  Matej Kanduc, Won Kyu Kim, Rafael Roa, and Joachim Dzubiella, Macromolecules 51, 4853 (2018).
  
  

• Charge and hydration structure of dendritic polyelectrolytes: molecular simulations of polyglycerol sulfate
  Rohit Nikam, Xiao Xu, Matthias Ballauff, Matej Kanduc, and Joachim Dzubiella, Soft Matter 14 (Per Linse Memorial), 4300 (2018).
  
  

• Competitive adsorption of multiple proteins to nanoparticles: The Vroman effect revisited
  Stefano Angioletti-Uberti, Matthias Ballauff, and Joachim Dzubiella, Mol. Phys. 116 (Frenkel Special Issue), (2018).
  
  

• Ionic structure around polarizable nanoparticles in aqueous electrolytes
  Bendix Petersen, Rafael Roa, Joachim Dzubiella, and Matej Kanduc, Soft Matter 14 (Per Linse Memorial), 4053 (2018).
  
  

• Catalysis by metallic nanoparticles in solution: Thermosensitive microgels as nanoreactors
  Rafael Roa, Stefano Angioletti-Uberti, Yan Lu, Joachim Dzubiella, Francesco Piazza, and Matthias Ballauff, Z. Phys. Chemie 232, 773 (2018).
  
  

• Product interactions and feedback in diffusion-controlled reactions
  Rafael Roa, Toni Siegl, Won Kyu Kim, and Joachim Dzubiella, J. Chem. Phys. 148, 064705 (2018).
  
  

• Tailoring the variational implicit solvent method for new challenges: biomolecular recognition and assembly
  Clarisse G. Ricci, Bo Li, Li-Tien Cheng, Joachim Dzubiella, and J. Andrew McCammon, Frontiers Molecular Biosciences 12, 5:13 (2018).
  
  

• Molecular Simulations of electrolyte structure and dynamics in lithium-sulfur battery solvents
  Chanbum Park, Matej Kanduc, Richard Chudoba, Arne Ronneburg, Sebastian Risse, Matthias Ballauff, and Joachim Dzubiella, J. Power Sources 373, 70 (2018).
  
  

• Drastic Swelling of Lipid Oligobilayers by Polyelectrolytes
  Felicitas Schwoerer, Marcus Trapp, Xiao Xu, Olaf Soltwedel, Joachim Dzubiella, Roland Steitz, and Reiner Dahint, Langmuir 34, 1287 (2018).
  
  

• Counterion-release entropy governs the inhibition of serum proteins by polyelectrolyte drugs
  Xiao Xu, Qidi Ran, Pradip Dey, Rohit Nikam, Rainer Haag, Matthias Ballauff, and Joachim Dzubiella, Biomacromolecules 19, 409 (2018).