Joint Research Group Simulation of Energy Materials

Publications

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 book / book contribution
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 dissertations, habilitation treatises
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Year2022
2021
2020
2019
2018
2017
2015

2022

• Early dynamics of the emission of solvated electrons from nanodiamonds in water
  Franziska Buchner, Thorren Kirschbaum, Amélie Venerosy, Hugues Girard, Jean-Charles Arnault, Benjamin Kiendl, Anke Krueger, Karin Larsson, Annika Bande,  Tristan Petit and Christoph Merschjann, Nanoscale 14, 17188-17195 (2022)
  
  
• Feedback-controlled solute transport through chemo-responsive polymer membranes
  Sebastian Milster, Won Kyu Kim, and Joachim Dzubiella, J. Chem. Phys., submitted (2022).
  
  
• Structure of compressible bistable responsive colloids using mean-field density functional theory
  Arturo Moncho-Jorda, Nils Göth, and Joachim Dzubiella, Soft Matter, submitted (2022).
  
  
• Hydration structure of diamondoids from reactive force field
  Karol Palczynski, Thorren Kirschbaum, Annika Bande, and Joachim Dzubiella  J. Phys Chem. C, submitted (2022).
  
  
• Machine Learning Frontier Orbital Energies of Nanodiamonds
  Thorren Kirschbaum, Börries von Segern, Joachim Dzubiella, Annika Bande, and Frank Noe, J. Chem. Theo. Comp., submitted (2022).
  
  
• Active responsive colloids driven by internal dichotomous noise
  Nils Göth, Upayan Baul, and Joachim Dzubiella, Phys. Rev. E, submitted (2022).
   
  
• Tanford's Surface Solvation Revisited: Interactions in Caffeine Solutions
  Stefan Hervo-Hansen, Jakub Polak, Marketa Tomandlova, Joachim Dzubiella, Jan Heyda, and Mikael Lund, J. Phys. Chem. B, submitted (2022)
  
  
• Active responsive colloids coupled to different thermostats
  Polina Gaindrik, Upayan Baul, and Joachim Dzubiella, Phys. Rev. E 106, 014613 (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).
  
  
• Permeability of polymer membranes beyond linear response
  Won Kyu Kim, Sebastian Milster, Rafael Roa, Matej Kanduc, and Joachim Dzubiella, Macromolecules 55, xxxxx (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., Advance Article (2021).
  
  
• Transport in polymer membranes beyond linear response: Controlling permselectivity by the driving force
  Won Kyu Kim, Sebastian Milster, Rafael Roa, Matej Kanduc, and Joachim Dzubiella, J. Memb. Sci., submitted (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. 56, 101501 (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, 8, 13155–13165 (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

• Quantifying entropic barriers in single-molecule surface diffusion
  Mila Miletic, Karol Palczynski, and Joachim Dzubiella, J. Chem. Phys., 153, 164713 (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(45), 13457–13468 (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. C 124, ASAP online (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, Invited Minireview, Advance Article (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 inorganic 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, submitted (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, ASAP (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, accepted (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).

2017

• A temperature-dependent implicit solvent model of polyethylene glycole in aqueous solution
  Richard Chudoba, Jan Heyda, and Joachim Dzubiella, J. Chem. Theo. Comp. 13,  6317 (2017).
  
  
• Molecular Modeling of Polycarbonate Materials: Glass transition and mechanical properties
  Karol Palczynski, Andreas Wilke, Manfred Paeschke, and Joachim Dzubiella, Phys. Rev. Materials 1, 043804 (2017).
  
  
• Cosolute partitioning in polymer networks: Effects of flexibility and volume transitions
  Won Kyu Kim, Arturo Moncho-Jorda, Rafael Roa, Matej Kanduc, and Joachim Dzubiella, Macromolecules 50, 6227 (2017).
  
  
• Catalyzed Bimolecular Reactions in Responsive Nanoreactors
  Rafael Roa, Won Kyu Kim, Matej Kanduc, Joachim Dzubiella, and Stefano Angioletti-Uberti, ACS Catalysis 7, 5604 (2017).
  
  
• Charged dendrimers revisited: Effective charge and surface potential of dendritic polyglycerol sulfate
  Xiao Xu, Qidi Ran, Rainer Haag, Matthias Ballauff, and Joachim Dzubiella, Macromolecules 50, 4759 (2017).
  
  
• 'Martinizing' the Variational Implicit Solvent Method (VISM): Solvation Free Energy for Coarse-Grained Proteins
   Clarisse G. Ricci, Bo Li, Li-Tien Cheng, Joachim Dzubiella, and J. Andrew McCammon, J. Phys. Chem. B 121, 6538 (2017).
  
  
• Interaction of Human Serum Albumin with uremic toxins: A thermodynamic study          
  Shun Yu, Mirjam Schuchardt, Markus Tölle, Markus van der Giet, Walter Zidek, Joachim Dzubiella, and Matthias Ballauff, RSC Advances 7, 27913 (2017).    
  
  
• Principles of tuning hydrophobic ligand-receptor binding kinetics
  R. Gregor Weiss, Piotr. Setny, and Joachim Dzubiella, J. Chem. Theo. Comp. 13, 3012 (2017).
  
  
• Sorption and spatial distribution of protein globules in charged hydrogel particles
  Irene Adroher-Benitez, Arturo Moncho-Jorda, and Joachim Dzubiella, Langmuir 33, 4567 (2017).
  
  
• Selective solute adsorption and partitioning around thermoresponsive PNIPAM chains
  Matej Kanduč, Richard Chudoba, Karol Palczynski, Won Kyu Kim, Rafael Roa, and Joachim Dzubiella, Phys. Chem. Chem. Phys. 19, 5906 (2017).
  
  
• Beyond the Hofmeister Series: Ion Specific Effects on Proteins and Their Biological Functions
  Halil Okur, Jana Hladílková, Kelvin Rembert, Cho Younhee, Jan Heyda,  Joachim Dzubiella,  Paul Cremer, and Pavel Jungwirth, J. Phys. Chem. B 121, 1997 (2017).
  
  
• Guanidinium can both Cause and Prevent the Hydrophobic Collapse of Biomacromolecules
  Jan Heyda, Halil Okur, Jana Hladílková, Kelvin Rembert, William Hunn, Tinglu Yang, Joachim Dzubiella, Pavel Jungwirth, and Paul Cremer, J. Am. Chem. Soc. 139, 863 (2017).

2016

• Interaction of charged patchy protein models with like-charged polyelectrolyte brushes 
  Cemil Yigit, Matej Kanduč, Matthias Ballauff, and Joachim Dzubiella, Langmuir 33, 417 (2016).
  
  
• Solvent Fluctuations Induce Non-Markovian Kinetics in Hydrophobic Pocket-Ligand Binding
  R. Gregor Weiß, Piotr Setny, Joachim Dzubiella, J. Phys. Chem. B, 120, 8127 (2016).
  
  
• Stochastic level-set variational implicit-solvent approach to solute-solvent interfacial fluctuations
  Shenggao Zhou, Hui Sun, Li-Tien Cheng, Joachim Dzubiella, Bo Li, and J. Andrew McCammon, J. Chem. Phys. 145, 054114 (2016).
  
  
• Characterization of Step-Edge Barrier Crossing of Para-Sexiphenyl on the ZnO (10-10) Surface
  K. Palczynski, P. Herrmann, G. Heimel, and J. Dzubiella, Phys. Chem. Chem. Phys. 18, 25329-25341 (2016).
  
  
• Confined Water Determines Transport Properties of Guest Molecules in Narrow Pores
  A. Phan, D. R. Cole, R. Gregor Weiß,  J. Dzubiella and A. Striolo, ACS Nano 10 (8), pp 7646–7656 (2016).
  
  
• Stochastic Level-Set Variational Implicit-Solvent Approach to Solute-Solvent Interfacial Fluctuations
  S. Zhou, H. Sun, L.-T. Cheng, J. Dzubiella, B. Li, and J. McCammon, J. Chem. Phys. 145, 054114 (2016).
  
  
• Reaction rate of a composite microgel core-shell nanoreactor with encapsulated nano-catalysts
  M. Galanti, D. Fanelli, S. Angioletti-Uberti, M. Ballauff, J. Dzubiella, and F. Piazza, Phys. Chem. Chem. Phys. 18, 20758-20767 (2016).
  
  
• Thermosensitive Cu2O-PNIPAM core-shell nanoreactors with tunable photocatalytic activity
  J. He, R. Roa, S. Angioletti-Uberti, K. Henzler, A. Ott, X. Lin, J. Moser, Z. Kochovski, A. Schnegg, J. Dzubiella, M. Ballauff, and Y. Lu, J. Mat. Chem. A 4, 9677 (2016).
  
  
• Resonance reaction in diffusion-influenced bimolecular reactions
  J. J. Kolb, S. Angioletti-Uberti, and J. Dzubiella, JCP communication 144, 081102 (2016).
  
  
• Potential of mean force and transient states in polyelectrolyte complexation
  X. Xu, M. Kanduc, J. Wu, and J. Dzubiella, J. Chem. Phys. 145, 034901 (2016).
  
  
• Swelling of ionic microgel particles in the presence of excluded-volume interactions: a density functional approach
  A. Moncho-Jorda and J. Dzubiella, Phys. Chem. Chem. Phys. 18, 5372 (2016).

2015

• Non-equilibrium structure of colloidal dumbbells under oscillatory shear
  N. Heptner, F. Chu, Y. Lu, P. Lindner, M. Ballauff, and J. Dzubiella, Phys. Rev. E 92, 052311 (2015).
  
  
• Tuning the critical solution temperature of polymers by copolymerization
  B. Schulz, R. Chudoba, J. Heyda, and J. Dzubiella, J. Chem. Phys. 143, 243119 (2015).
  
  
• Coarse-grained electrostatic interactions of coronene: Towards the crystalline phase
  T. Heinemann, K. Palczynski, J. Dzubiella, and S. H. L. Klapp, J. Chem. Phys. 143, 174110 (2015).
  
  
• Like-charged protein-polyelectrolyte complexation driven by charge patches
  C. Yigit, J. Heyda, M. Ballauff, and J. Dzubiella, J. Chem. Phys. 143, 064905 (2015).
  
  
• Charged patchy particle models in explicit salt: ion distributions, electrostatic potentials, and effective interactions
  C. Yigit, J. Heyda, and J. Dzubiella, J. Chem. Phys. 143, 064904 (2015).
  
  
• Equilibrium Structure and Fluctuations of Suspensions of Colloidal Dumbbells
  N. Heptner and J. Dzubiella, Mol. Phys. 113, 2523 (2015).
  
  
• Theory of solvation-controlled reaction rates in responsive nanoreactors
  S. Angioletti-Uberti, Y. Lu, M. Ballauff, and J. Dzubiella, J. Phys. Chem. C 119, 15723 (2015).
  
  
• Interaction of Human Serum Albumin with short polyelectrolytes: A study by calorimetry and computer simulation
  S. Yu, X. Xu, C. Yigit, M. van der Giet, W. Zidek, J. Jankowski, J. Dzubiella, and M. Ballauff, Soft Matter 11, 4630  (2015).
  
  
• Sensing solvents with ultra-sensitive porous poly(ionic liquid) actuators
  Q. Zhao, J. Heyda, J. Dzubiella, K. Täuber, J. W. C. Dunlop, and J. Yuan, Advanced Materials 27, 2913 (2015).
  
  
• Curvature dependence of hydrophobic hydration dynamics
  R. G. Weiss, M. Heyden, and J. Dzubiella, Phys. Rev. Lett. 114, 187802 (2015).
  
  
• LS-VISM: A Software Package for Analysis of Biomolecular Solvation
  S. Zhou, L.-T. Cheng, H. Sun, J. Che, J. Dzubiella, B. Li, and J.A. McCammon, J. Comp. Chem. 36, 1047 (2015).
  
  
• Colloidal plastic crystals under shear fields
  F. Chu, N. Heptner, Y. Lu, M. Siebenbuerger, P. Lindner, J. Dzubiella, and M. Ballauff, Langmuir 31, 5992 (2015).
  
  
• Competitive protein adsorption to soft polymeric layers: binary mixtures and comparison to theory
  M. Oberle, C. Yigit, J. Dzubiella, and M. Ballauff, J. Chem. Phys. B 119, 3250 (2015).

2014

• Angle-resolved effective potentials for disk-shaped molecules
  T. Heinemann, K. Palczynski, J. Dzubiella, and S. Klapp, J. Chem. Phys. 141,  214110 (2014).
  
  
• Anisotropic electrostatic friction of organic molecules on ZnO surfaces
  K. Palczynski and J. Dzubiella, J. Phys. Chem. C 118, 26368 (2014).
  
  
• Thermodynamic description of Hofmeister effects on the LCST of thermosensitive copolymers
  J. Heyda and J. Dzubiella, J. Phys. Chem B. 118, 10979 (2014).
  
  
• Dynamic density functional theory study of protein Sorption on core-shell nanoparticles,
  S. Angioletti-Uberti, M. Ballauff, and J. Dzubiella, Soft Matter 10, 7932 (2014).
  
  
• Protein interactions with polymer coatings and biomaterials
  Q. Wei, T. Becherer, S. Angioletti-Uberti, J. Dzubiella, C. Wischke, A. T. Neffe, A. Lendlein, M. Ballauff, and R. Haag, Angewandte Chemie Int. Ed. 53, 7959 (2014).
  
  
• Growth and characteriztion of molecular crystals of para-sexiphenyl by all-atom computer simulations
  K. Palczynski. G. Heimel, J. Heyda, and J. Dzubiella, Crystal Growth and Design 14, 3791 (2014).
  
  
• An instant multi-responsive porous polymer actuator driven by solvent molecule sorption
  Q. Zhao, J. W. C. Dunlop, X. Qiu, F. Huang, Z. Zhang, J. Heyda, J. Dzubiella, M. Antonietti, and J. Yuan, Nature Comm. 5:4293 (2014).
  
  
• Capacity Fading in Lithium/Sulfur Batteries: A Linear Four-State Model
  S. Risse, S. Angioletti-Uberti, J. Dzubiella, M. Ballauff, J. Power Sources 267, 648 (2014)
  
  
• Thermodynamic description of the LCST of charged thermosensitive copolymers
  J. Heyda, S. Soll, J. Yuan, and J. Dzubiella, Macromolecules 47, 2096  (2014).
  
  
• Variational implicit solvation with Poisson-Boltzmann Theory,
  S. Zhou, L.-T. Cheng, J. Dzubiella, J. A. McCammon, and B. Li,  J. Chem. Theory. Comp. 10, 1454 (2014).
  
  
• Heterogeneous hydration of the p53/MDM complex
  Z. Guo, B. Li, J. Dzubiella, L.-T. Cheng, J. A. McCammon, and J. Che, J. Chem. Theory. Comp. 10, 1302 (2014).

2013

• NaCl crystallization in apolar nanometer-sized confinement studied by atomistic simulations
  I. Kalcher and J. Dzubiella, Phys. Rev. E. 88, 062312 (2013).
  
  
• Core-Shell Microgels as Nanoreactors
  Y. Lu, N. Welsch, J. Dzubiella, and M. Ballauff, Prog. Coll. Pol. Sci. 140, 113 (2013).
  
  
• Determining the specificity of monocloal antibody HPT-101 to tau-peptides with optical tweezers
  T. Stangner, C. Wagner, D. Singer, S. Angioletti-Uberti, C. Gutsche, J. Dzubiella, and F. Kremer, ACS Nano 7, 11388  (2013).
  
  
• Effects of salt on the drying transition and hydrophobic interaction between nano-sized spherical solutes
  J. Dzubiella and J.-P. Hansen, Mol. Phys. 111, 3404 (2013).
  
  
• Fine-tuning the structure of stimuli-responsive polymer films by hydrostatic pressure
  M. Reinhardt, J. Dzubiella, M. Trapp, P. Gutfreund, M. Kreuzer, A. H. Gröschel, A. H. E. Müller, M. Ballauff, and R. Steitz, Macromolecules 46, 6541 (2013).
  
  
• Variational implicit solvent modeling of host-guest binding: a case study on Cucurbit[7]uril
  S. Zhou, K. E. Rogers, C. A. F. de Oliveira, R. Baron, L.-T. Cheng, J. Dzubiella, B. Li,  and J. A. McCammon, J. Chem. Theory Comp. (JCTC) 9, 4195 (2013).
  
  
• Tightening and untying the knot in Human Carbonic Anhydrase III
  J. Dzubiella, J. Phys. Chem. Letters 4,1829–1833 (2013).
  
  
• Adsorption of proteins to functional nanoparticles
  N. Welsch, Y. Lu, J. Dzubiella, and M. Ballauff, Polymer 54, 2835–2849 (2013).
  
  
• Electrostatics control actin filament nucleation and elongation kinetics
  A. H. Crevenna, N. Naredi-Rainer, A. Schönichen, D. L. Barber,  J. Dzubiella, D. C. Lamb, and R. Wedlich-Soldner, J. Biol. Chem. 288, 12102-12113 (2013).
  
  
• Evaluation of hydration free energy by the level-set VISM with CFA approximation
  Z. Guo, B. Li, J. Dzubiella, L.-T. Cheng, J. A. McCammon, and J. Che, J. Chem. Theory Comp. (JCTC) 9, 1778 (2013).
  
  
• Solvent fluctuations in hydrophobic cavity-ligand binding kinetics
  P. Setny, R. Baron, P. Kekenes-Huskey, J. A. McCammon, and J. Dzubiella, Proc. Natl. Acad. Sci USA (PNAS) 110,  1197-1202 (2013).
  
  
• Rationalizing polymer swelling and collapse under attractive cosolvent conditions
  J. Heyda, A. Muzdalo, and J. Dzubiella, Macromolecules 46, 1231 (2013).

2012

• Protein sorption to charged microgels: characterizing binding isotherms and driving forces
  C. Yigit, N. Welsch, M. Ballauff, and J. Dzubiella, Langmuir 28, 14373 (2012)
  
  
• Protein Binding to Soft Polymeric Surfaces: A Quantitative Study by Fluorescence Spectroscopy
  N. Welsch, J. Dzubiella, A. Graebert, and M. Ballauff, Soft Matter 8, 12043 (2012).
  
  
• Ion-specific counterion condensation on charged peptides: Poisson-Boltzmann vs. atomistic simulations
  J. Heyda and J. Dzubiella, Soft Matter 8, 9338 (2012).
  
  
• Catalysis by metallic nanoparticles in aqueous solution: Model reaction
  P. Herves, M. Perez-Lorenzo, L. M. Liz-Marzan, J. Dzubiella. Y. Lu, and M. Ballauff, Chem. Soc. Rev. 41, 5577 (2012).

• Functional Importance of short range binding and long range solvent interactions in helical anti-freeze peptide activity
  S. Ebbinghaus, K. Meister, M. B. Prigozhin, A. L. DeVries, M. Havenith, J. Dzubiella, M. Gruebele, Biophys. J. 103, L20 (2012).

• Peptide Chain Dynamics in Light and Heavy Water: Zooming in on Internal Friction
  J. Schulz, L. Schmidt, R. B. Best, J. Dzubiella, R. R. Netz, J. Am. Chem. Soc 134, 6273 (2012) 
  
  
• Synthesis and Characterization of Monodisperse Thermosensitive  Dumbbell-shaped microgels
  F. Chu, M. Siebenbürger, F. Polzer, C. Stolze, J. Kaiser, M. Hoffmann, N. Heptner, J. Dzubiella, M. Drechsler, Y. Lu, and M. Ballauff
  Macromol. Rapid. Comm. 33, 1042 (2012).

• Effects of Hofmeister ions on the α-helical structure of proteins
  A. H. Crevenna, N. Naredi-Rainer, D. C. Lamb, R. Wedlich-Söldner, J. Dzubiella, Biophys. J. 102, 907 (2012).

• Level-Set Variational Implicit-Solvent Modeling of Biomolecules with the Coulomb-Field Approximation
  Z. Wang, J. Che, L. T. Cheng, J. Dzubiella, B. Li, J. A. McCammon, J. Chem. Theory Comp. (JCTC) 8, 386 (2012).
  
  
• Thermosensitive Au-PNIPA Yolk-Shell Nanoparticles with Tunable  Selectivity for Catalysis
  S. Wu, J. Dzubiella, J. Kaiser, M. Drechsler, X. Guo, M. Ballauff, Y. Lu, Angewandte Chemie 51, 2229 (2012).
  
  
• Core-shell microgels as "smart" carriers for enzymes
  N. Welsch, A. L. Becker, J. Dzubiella, M. Ballauff, Soft Matter 8, 1428 (2012).

2011

• How Interface Geometry Dictates Water's Thermodynamic Signature in Hydrophobic Association
  J. Dzubiella, J. Stat. Phys. 145, 2, 227-239, (2011).

2010

• Ion-specificity in a-helical folding kinetics
  Y. von Hansen, I. Kalcher, and J. Dzubiella, J. Phys. Chem. B 114, 13815 (2010).
  

• Electrolytes in nano-confinement: ion-specific structure and solvation forces
  I. Kalcher, J. C. F. Schulz, and J. Dzubiella, J. Chem. Phys. 132, 164511 (2010).
  

• How the diffusivity profile reduces the arbitrariness of protein folding free energies
  M. Hinczewski, Y. von Hansen, J. Dzubiella, and R. R. Netz, J. Chem. Phys. 132, 245103 (2010).
  

• Molecular insights into the ion-specific kinetics of anionic peptides
  J. Dzubiella, J. Phys. Chem. B 114, 7098 (2010).
  

• Ion-specific excluded-volume correlations and solvation forces
  I. Kalcher, J. C. F. Schulz, and J. Dzubiella, Phys. Rev. Lett. 104, 097802 (2010).
  

• Ionic force field optimization based on single-ion and ion-pair solvation properties
  M. Fyta, I. Kalcher, J. Dzubiella, L. Vrbka, and R. R. Netz, J. Chem. Phys. 132, 024911 (2010).
  

• Ion specificity at the peptide bond: Molecular dynamics simulations of N-methylacetamide in aqueous salt solutions
  J. Heyda, J. Vincent, D. Tobias, J. Dzubiella, and P. Jungwirth, J. Phys. Chem. B 114, 1213 (2010).
  

• Explicit and implict modeling of nanobubbles in hydrophobic confinement
  J. Dzubiella, Annals of the Brazilian Academy of Sciences 82, 3 (2010).

2009

• Salt-specific stability of short and charged alanine-based alpha-helices
  J. Dzubiella, J. Phys. Chem. B 113, 16689 (2009).
  

• Dewetting-controlled binding of ligands to hydrophobic pockets
  P. Setny, Z. Wang, L.-T. Cheng, B. Li, J. A. McCammon, and J. Dzubiella, Phys. Rev. Lett. 103, 187801 (2009).
  

• Thermodynamics of multicomponent electrolytes: a MD/HNC hybrid approach
  L. Vrbka, M. Lund, I. Kalcher, R. R. Netz, J. Dzubiella, and W. Kunz, J. Chem. Phys. 131, 154109 (2009).
  

• Interfaces and interactions in hydrophobic receptor-ligand systems: a level-set VISM approach
  L.-T. Cheng, Z. Wang, P. Setny, J. Dzubiella, B. Li, and J. A. McCammon, J. Chem. Phys. 131, 144102 (2009).
  

• Tuning colloidal interactions in subcritical solvents: explicit vs. implicit modeling
  J. Dzubiella, J. Chakrabarti, and H. Löwen, J. Chem. Phys. 131, 044513 (2009).
  

• Ion specific correlations in bulk and at biointerfaces
  I. Kalcher, D. Horinek, R. R. Netz, and J. Dzubiella, J. Phys.: Condens. Matter, 21, 424108 (2009).
  

• Structure - thermodynamics relation of electrolyte solutions
  I. Kalcher and J. Dzubiella, J. Chem. Phys. 130, 134507 (2009).
  

• Tightening the knot in phytochrome by single molecule atomic force microscopy
  T. Bornschloegl, D. M. Anstrom, E. Mey, J. Dzubiella, M. T. Rief, and K. Forest, Biophys. J. 96, 1508-1514 (2009).
  

• Sequence-specific size, structure, and stability of tight protein knots
  J. Dzubiella, Biophys. J. 96, 831-839 (2009). Check out Nature Materials' news and views
  

• Coupling the level-Set method with molecular mechanics for variational implicit solvation of nonpolar molecules
  L.-T. Cheng, Y. Xie, J. Dzubiella, J. A. McCammon, J. Che, and B. Li, J. Chem. Theo. Comp. 5, 257 (2009).

2008

• Salt-specific stability and denaturation of a short salt-bridge forming alpha-helix
  J. Dzubiella, J. Am. Chem. Soc. 130(42), 14000-14007 (2008).
  

• Non-equilibrium sedimentation of colloids: Confocal microscopy and Brownian dynamics simulations
  M. Schmidt, C. P. Royall, A. van Blaaderen, and J. Dzubiella, J. Phys.: Condens. Matter, 20 494222 (2008).
  

• Electrostatic free energy and its variations in the implicit solvation of molecules
  J. Che, J. Dzubiella, J. A. McCammon, and B. Li, J. Phys. Chem. B 112, 3058 (2008).
  

• Accurate ion-ion potentials of mean force by the gradient-augmented harmonic fourier beads method
  I. V. Khavrutskii, J. Dzubiella, J. A. McCammon, J. Chem. Phys. 128, 044106 (2008).
  

• Density profiles and solvation forces for a Yukawa fluid in a slit pore
  S. Karanikas, J. Dzubiella, A. Moncho-Jorda, and A. A. Louis, J. Chem. Phys. 128, 204704 (2008).
  

2007

• Application of the level-set method to the solvation of nonpolar molecules
  L.-T. Cheng, J. Dzubiella, J. A. McCammon, and B. Li, J. Chem. Phys. 127, 084503 (2007).
  

• Interface dynamics of microscopic cavities in water
  J. Dzubiella, J. Chem. Phys. 126, 194504 (2007).
  

• Nonequilibrium sedimentation of colloids on the particle scale
  P. Royall, J. Dzubiella, M. Schmidt, and A. van Blaaderen, Phys. Rev. Lett. 98, 188304 (2007).
  

2006

• Coupling polar and nonpolar solvation free energies in implicit solvent models
  J. Dzubiella, J. M. J. Swanson, and J. A. McCammon, J. Chem. Phys. 124, 084905 (2006).
  

• Ultrasoft colloids in cavities of oscillating size or sharpness
  M. Rex, C. N. Likos, H. Löwen, and J. Dzubiella, Mol. Phys. 104, 527 (2006).
  

• Coupling hydrophobicity, dispersion, and electrostatics in continuum solvent models
  J. Dzubiella, J. M. J. Swanson, and J. A. McCammon, Phys. Rev. Lett. 96, 087802 (2006).

2005

• Accurate description of bulk and interfacial properties in colloid-polymer mixtures
  R. L. C. Vink, A. Jusufi, J. Dzubiella, and C. N. Likos, Phys. Rev. E 72, 030401 (2005).
  

• Substrate concentration dependence of the diffusion-controlled steady-state rate constant
  J. Dzubiella and J. A. McCammon, J. Chem. Phys. 122, 184902 (2005).
  

• Electric field-controlled water and ion permeation of a hydrophobic nanopore
  J. Dzubiella and J.-P. Hansen, J. Chem. Phys. 122, 234706 (2005).
  

• A density--functional study of interfacial properties of colloid--polymer mixtures
  A. Moncho Jorda, J. Dzubiella, J. P. Hansen, and A. A. Louis, J. Phys. Chem. B 109, 6640-6649 (2005).
  

2004

• Competition of hydrophobic and Coulombic interactions between nanosized solutes
  J. Dzubiella and J.-P. Hansen, J. Chem. Phys. 121, 5514-5530 (2004).
  

• Reentrance effect in the lane formation of driven colloids
  J. Chakrabarti, J. Dzubiella, and H. Löwen, Phys. Rev. E 68, 061407 (1-4) (2004).
  

• Electric field-controlled water permeation coupled to ion transport through a nanopore
  J. Dzubiella, R. J. Allen, and J.-P. Hansen, J. Chem. Phys. 120, 5001 (2004).
  

• Phase diagram of colloid/interacting-polymer mixtures using perturbation theory
  B. Rotenberg, J. Dzubiella, A.A. Louis, and J.-P. Hansen, Mol. Phys. 102, 1-11 (2004).
  

2003

• Dynamic density functional study of a driven colloidal particle in polymer solutions
  F. Penna, J. Dzubiella, and P. Tarazona, Phys. Rev. E 68, 061407 (2003).
  

• Depletion forces in nonequilibrium
  J. Dzubiella, H. Löwen, and C. N. Likos, Phys. Rev. Lett. 91, 248301 (2003).
  

• Reduction of the hydrophobic attraction between charged solutes in water
  J. Dzubiella and J.-P. Hansen, J. Chem. Phys. 119, 12049-12052 (2003).
  

• Mean-field dynamical density functional theory
  J. Dzubiella and C. N. Likos, J. Phys.: Condens. Matter 15, L147-L154 (2003).
  

• Polyelectrolyte-colloid complexes: polarizability and effective interaction
  J. Dzubiella, A. Moreira and P. Pincus, Macromolecules 36(5), 1741-1752 (2003).
  

• Dynamical instabilities in driven colloids
  J. Chakrabarti, J. Dzubiella and H. Löwen, Europhys. Lett. 61(3), 415-421 (2003).
  

• Nonequilibrium pattern formation in strongly interacting driven colloids
  H. Löwen and J. Dzubiella, Faraday Discuss. 123, 99-105 (2003).
  

• Charged colloids, polyelectrolytes and biomolecules viewed as strongly coupled Coulomb systems
  H. Löwen, E. Allahyarov, C. N. Likos, R. Blaak, J. Dzubiella, A. Jusufi, N. Hoffmann, H. M. Harreis, J. Phys. A 36, 5827-5834, (2003).
  

2002

• Pattern formation in driven colloidal mixtures: tilted driving forces and reentrant crystal freezing
  J. Dzubiella and H. Löwen, J. Phys.: Condens. Matter 14, 9383 (2002).
  

• Phase behavior and structure of star polymer-colloid mixtures
  J. Dzubiella, C. N. Likos, and H. Löwen, J. Chem. Phys. 116, 9518 ((2002).
  

• Star-polymers as depleting agents of colloidal hard spheres
  J. Dzubiella, C. N. Likos, and H. Löwen, Europhys. Lett. 58, 133-139 (2002).
  

• Lane formation in colloidal mixtures driven by an external field
  J. Dzubiella, G. P. Hoffmann, and H. Löwen, Phys. Rev. E 65, 021402 (2002).
  

• Partial structure factors in star polymer-colloid mixtures
  J. Stellbrink, J. Allgaier, D. Richter, A. Moussaïd, A. B. Schofield, W. C. K. Poon, P. N. Pusey, P. Lindner, J. Dzubiella, C. N. Likos,
  and H. Löwen, Appl. Phys. A 74 S355-S357, (2002).
  

2001

• Effective interactions between star polymers and colloidal particles
  A. Jusufi, J. Dzubiella, C. N. Likos, C. von Ferber, and H. Löwen, J. Phys.: Condens. Matter 13, 6177 (2001).
  

• Phase separation in star polymer-colloid mixtures
  J. Dzubiella, A. Jusufi, C. N. Likos, C. von Ferber, H. Löwen, J. Stellbrink, J. Allgaier, D. Richter, A. B. Schofield, P. A. Smith, W. C. K. Poon, and P. N. Pusey, Phys. Rev. E 64, 010401(R) (2001).
  

• Sedimentation profiles of systems with reentrant melting behavior
  J. Dzubiella, H. M. Harreis, C. N. Likos, and H. Löwen, Phys. Rev. E 64, 011405 (2001).
  

• Interactions and phase transitions of colloidal dispersions in bulk and at interfaces
  H. Löwen, E. Allahyarov, J. Dzubiella, C. von Ferber, A. Jusufi, C. N. Likos, and M. Heni, Phil. Trans. Royal Soc. (London) A 359, 909 (2001).

2000

• Topological defects in nematic droplets of hard spherocylinders
  J. Dzubiella, M. Schmidt, and H. Löwen, Phys. Rev. E 62, 5081-5091 (2000).
  

• The hard physics of soft matter
  H. Löwen, M. Watzlawek, C. N. Likos, M. Schmidt, A. Jusufi,J. Dzubiella, C. von Ferber, E. Allahyarov, A. Thünemann, and I. D'Amico,
  Adv. Sol. State Phys. 40, 809, (2000).