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Publications
The following list shows publications from 2018 - now. The full list of publications can be viewed through Google Scholar.
2023:
- External field-driven property localization in liquids of responsive macromolecules
Arturo Moncho-Jorda and Joachim Dzubiella, submitted (2023).
- 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., submitted (2023).
- 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., submitted (2023).
- Mean-field models of the chemical fueling of transient soft matter states
Sven Pattloch and Joachim Dzubiella, Soft Matter, submitted (2023).
- Synergistic chemomechanical dynamics of feedback-controlled microreactors
Sebastian Milster, Abeer Darwish, Nils Göth, and Joachim Dzubiella, Phys. Rev. E, submitted (2023).
- 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 (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, (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: