Jens Smiatek

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Priv.-Doz. Dr. Jens Smiatek
Group leader
Fax:+49 711 685-63658
Email:smiatek _at_ icp.uni-stuttgart.de
Address:Priv.-Doz. Dr. Jens Smiatek
Institute for Computational Physics
Universität Stuttgart
Allmandring 3
70569 Stuttgart
Germany

Research interests

  • Molecular Theories of Multicomponent Electrolyte Solutions
  • Solvent, Specific Ion and Co-Solute Effects
  • Charged Matter: Structural and Dynamic Properties
  • Biopharmaceutical Development: Novel Upstream/Downstream Models, Machine Learning Methods and Advanced Statistics
  • Polyelectrolytes
  • Ionic Liquids

Curriculum Vitae

A detailed CV can be found here.

Newspaper articles and interviews about our work

Journal Covers

A recently published journal cover by us is shown below.

Cover for Batteries, Volume 4 (2018). More information can be found here.

Publications

My profile at "Scholar Google" or follow me on "ResearchGate".

  • Smiatek, J.; Jung, A.; Bluhmki, E.
Validation is not Verification: Precise Terminology and Scientific Methods in Bioprocess Modelling.
Trends Biotechnol., accepted, 2021
  • Kobayashi, T.; Smiatek, J; Fyta, M.
Energetic arguments on the microstructural analysis in ionic liquids.
Adv. Theo. Sim., accepted, 2021.
  • Miranda-Quintana, R. A.; Smiatek, J.
Calculation of Donor Numbers: Computational Estimates for the Lewis Basicity of Solvents.
J. Mol. Liquids 322 (114506), 2021.
DOI:10.1016/j.molliq.2020.114506
  • Oprzeska-Zingrebe, E. A.; Smiatek, J.
Interactions of a DNA G-quadruplex with TMAO and Urea: A Molecular Dynamics Study on Co-Solute Compensation Mechanisms.
Phys. Chem. Chem. Phys. 23 (1254-1264), 2020.
DOI:10.1039/D0CP05356B
  • Yang, J.-Y.; Knape, M. J.; Burkert, O.; Mazzini, V.; Jung, A.; Craig, V. S. J.; Miranda-Quintana, R. M.; Bluhmki, E.; Smiatek, J.
Artificial Neural Networks for the Prediction of Solvation Energies Based on Experimental and Computational Data.
Phys. Chem. Chem. Phys. 22 (24359-24364), 2020.
DOI:10.1039/D0CP03701J
  • Miranda-Quintana, R. A.; Smiatek, J.
Theoretical Insights into Specific Ion Effects and Strong-Weak Acid-Base Rules for Ions in Solution: Deriving the Law of Matching Solvent Affinities from First Principles.
ChemPhysChem 21 (2605-2617), 2020.
DOI:10.1002/cphc.202000644
  • Smiatek, J.; Jung, A.; Bluhmki, E.
Towards a Digital Bioprocess Replica: Computational Approaches in Biopharmaceutical Development and Manufacturing.
Trends Biotechnol. 38 (1141-1153), 2020.
DOI:10.1016/j.tibtech.2020.05.008
  • Solomun, T.; Hahn, M.-B.; Smiatek, J.
Raman Spectroscopic Signature of Ectoine Conformations in Bulk Solution and Crystalline State.
ChemPhysChem 21 (1945-1950), 2020.
DOI:10.1002/cphc.202000457
  • Smiatek, J.
Specific Ion Effects and the Law of Matching Solvent Affinities: A Conceptual Density Functional Theory Approach.
J. Phys. Chem. B 124 (2191-2197), 2020.
DOI:10.1021/acs.jpcb.9b10886
  • Wittmar, J.; Meyer, S.; Sieling, T.; Kunte, H.-J.; Smiatek, J.; Brand, I.
What does Ectoine to DNA? A Molecular Scale Picture of Compatible Solute – Biopolymer Interactions.
J. Phys. Chem. B 124 (7999-8011), 2020.
DOI:10.1021/acs.jpcb.0c05273
  • Smiatek, J.
Theoretical and Computational Insight into Solvent and Specific Ion Effects for Polyelectrolytes: The Crucial Role of Local Molecular Interactions.
Molecules 25 (1661-1683), 2020.
DOI:10.3390/molecules25071661
  • Sanchez, P. A.; Vögele, M.; Smiatek, J.; Qiao, B.; Sega, M.; Holm, C.
PDADMAC/PSS Oligoelectrolyte Multilayers: Internal Structure and Hydration Properties at Early Growth Stages from Atomistic Simulations.
Molecules 25 (1848-1864), 2020.
DOI:10.3390/molecules25081848
  • Zeman, J.; Holm, C.; Smiatek, J.
The Effect of Small Organic Co-Solutes on Water Structure and Dynamics.
J. Chem. Eng. Data 65 (1197-1210), 2020.
DOI:10.1021/acs.jced.9b00577
  • Hützler, W. H.; Mossou, E.; Vollrate, R.; Kohagen, M.; El Ghrissi, I.; Grininger, M.; Zaccai, G.; Smiatek, J.; Oesterhelt, D.
Complex Transitions between Dihydrate and Anhydrate Forms of Ectoine - Unexpected Behavior of A Highly Hygroscopic Compatible Solute in the Solid State.
CrystEngComm 22 (169-172), 2020.
DOI:10.1039/C9CE01599J
  • I. Cekic-Laskovic, N. von Aspern, M. Leissing, C. Wölke, D. Diddens, T. Kobayashi, M. Börner, O. Stubbmann-Kazakova, V. Kozel, G.-V. Röschenthaler, J. Smiatek, S. Nowak, M. Winter.
Non-flammable Fluorinated Phosphorus(III)-Based Co-Solvents for Advanced Lithium Ion Battery Performance.
ChemElectroChem 7 (1499-1508), 2020.
DOI:10.1002/celc.202000386
  • Smiatek, J.
Enthalpic Contributions to Solvent-Solute and Solvent-Ion Interactions: Electronic Perturbation as Key to the Understanding of Molecular Attraction.
J. Chem. Phys. 150 (174112), 2019.
DOI: 10.1063/1.5092567
  • Oprzeska-Zingrebe, E. A.; Smiatek, J.
Some Notes on the Thermodynamic Accuracy of Coarse-Grained Models.
Front. Mol. Biosci. 6 (87), 2019.
DOI:10.3389/fmolb.2019.00087
  • Nandy, A.; Smiatek, J.
Mixtures of LiTFSI and Urea: Ideal Thermodynamic Behavior as Key to the Formation of Deep Eutectic Solvents?
Phys. Chem. Chem. Phys. 21 (12279-12287), 2019.
DOI:10.1039/C9CP01440C
  • Kobayashi, T.; Kemna, A.; Fyta, M.; Braunschweig, B.; Smiatek, J.
Aqueous Mixtures of Room-Temperature Ionic Liquids: Entropy-Driven Accumulation of Water Molecules at Interfaces.
J. Phys. Chem. C 123 (13795-13803), 2019.
DOI: 10.1021/acs.jpcc.9b04098
  • Sanchez, P. A.; Vögele, M.; Qiao, B.; Smiatek, J.; Sega, M.; Holm, C.
Atomistic simulation of PDADMAC/PSS oligoelectrolyte multilayers: overall comparison of tri- and tetra-layer system.
Soft Matter 15, (9437-9451), 2019.
DOI: 10.1039/C9SM02010A
  • Oprzeska-Zingrebe, E. A.; Smiatek, J.
Aqueous Mixtures of Urea and Trimethylamine-N-oxide: Evidence for Kosmotropic or Chaotropic Behavior?
J. Phys. Chem. B 123 (4415-4424), 2019.
DOI: 10.1021/acs.jpcb.9b02598
  • Oldiges, K.; Michalowsky, J.; Grünebaum, M.; von Aspern, N.; Cekic-Laskovic, I.; Smiatek, J.; Winter, M.; Brunklaus, G.
Tetrahydrothiophene 1-Oxide as Highly Effective Co-Solvent for Propylene Carbonate-Based Electrolytes.
J. Power Sources 437 (226881), 2019.
DOI: /10.1016/j.jpowsour.2019.226881
  • Otero-Mato, J. M.; Montes Campos, H.; Lesch, V.; Smiatek, J.; Diddens, D.; Cabeza, O.; Gallego, L. J.; Varela, L. M.
Solvation in Ionic Liquid-Water mixtures: A Computational Study.
J. Mol. Liquids 229 (11273), 2019.
DOI: 10.1016/j.molliq.2019.111273
  • Jia, H.; Billmann, B.; Onishi, H.; Smiatek, J.; Roser, S.; Wiemers-Meyer, S.; Wagner, R.; Winter, M.; Cekic-Laskovic, I.
LiPF6 stabilizer and transition metal cation scavenger: a bi-functional bipyridine-based ligand for lithium ion batteries application.
Chem. Mater. 31 (4025-4033), 2019.
DOI: 10.1021/acs.chemmater.9b00555
  • von Aspern, N.; Diddens, D..; Kobayashi, T.; Börner, M.; Stubbmann-Kazakova, O.; Kozel, V.; Röschenthaler, G.-V.; Smiatek, J.; Winter, M.; Cekic-Laskovic, I.
Fluorinated Cyclic Phosphorus(III)-based Electrolyte Additives for High-Voltage Application in Lithium Ion Batteries: Impact of Structure-Reactivity Relationships on CEI Formation and Cell Performance.
ACS Appl. Mater. Interfaces 11 (16605-16618), 2019.
DOI: 10.1021/acsami.9b0335
  • Kohagen, M.; Uhlig, F.; Smiatek, J.
On the nature of ion-stabilized cytosine pairs in DNA i-motifs: the importance of charge transfer processes.
Int. J. Quant. Chem. 119 (e25933), 2019.
DOI:10.1002/qua.25933
  • Oprzeska-Zingrebe, E. A.; Kohagen, M.; Kästner, J.; Smiatek, J.
Unfolding of DNA by co-solutes: insights from Kirkwood-Buff integrals and transfer free energies.
Europ. Phys. J. Spec. Top. 227 (1665-1679), 2019.
DOI:10.1140/epjst/e2019-800163-5
  • Roy, T.; Szuttor, K.; Smiatek, J.; Holm, C.; Hardt, S.
Conformation and dynamics of long-chain end-tethered polymers in micro channels.
Polymers 11 (488), 2019.
DOI: 10.3390/polym11030488
  • Smiatek, J.; Heuer, A.; Winter, M.
Properties of ion complexes and their impact on charge transport in organic solvent-based electrolyte solutions for lithium batteries: insights from a theoretical perspective.
Batteries 4 (62), 2018.
DOI: 10.3390/batteries4040062
  • Oprzeska-Zingrebe, E. A.; Meyer, S.; Rohloff, A.; Kunte, H.-J.; Smiatek, J.
Influence of compatible solute ectoine on distinct DNA structures: thermodynamic insights into molecular binding mechanisms and destabilization effects.
Phys. Chem. Chem. Phys. 20 (25861-25874), 2018.
DOI: 10.1039/C8CP03543A
  • Krishnamoorthy, A. N.; Oldiges, K.; Winter, M.; Heuer, A.; Cekic-Laskovic, I.; Holm, C.; Smiatek, J.
Electrolyte solvents for high voltage lithium ion batteries: ion correlation and specific anion effects in adiponitrile.
Phys. Chem. Chem. Phys. 20 (25701-25715), 2018.
DOI: 10.1039/C8CP04102D
  • Krishnamoorthy, A. N.; Holm, C.; Smiatek, J.
Specific ion effects for polyelectrolytes in aqueous and non-aqueous media: the importance of the ion solvation behavior.
Soft Matter 14 (6243-6255), 2018.
DOI: 10.1039/C8SM00600H
  • Hartmann, J. J.; Roy, T; Szuttor, K.; Smiatek, J.; Holm, C.; Hardt, S.
Relaxation of surface-tethered polymers under moderate confinement.
Soft Matter 14 (7926-7933), 2018.
DOI: 10.1039/C8SM00600H
  • Michalowsky, J.; Zeman, J.; Holm, C.; Smiatek, J.
A polarizable MARTINI model for monovalent ions in aqueous solution.
J. Chem. Phys. 149 (163319), 2018.
DOI: 10.1063/1.5028354
  • Smiatek, J.; Holm C. (2018)
From the Atomistic to the Macromolecular Scale: Distinct Simulation Approaches for Polyelectrolyte Solutions.
In: Andreoni W., Yip S. (eds.) Handbook of Materials Modeling. Springer Press, 2018.
DOI: https://doi.org/10.1007/978-3-319-42913-7_33-1
  • Krishnamoorthy, A. N.; Holm, C.; Smiatek, J.
The influence of co-solutes on the chemical equilibrium - a Kirkwood-Buff theory for ion pair association-dissociation processes in ternary electrolyte solutions.
J. Phys. Chem. C 122 (10293-10392), 2018.
DOI: 10.1021/acs.jpcc.7b12255
  • Oprzeska-Zingrebe, E. A.; Smiatek, J.
Aqueous ionic liquids in comparison with standard co-solutes - Differences and common principles in their interaction with protein and DNA structures.
Biophys. Rev. 10 (809-824), 2018.
DOI: 10.1007/s12551-018-0414-7 DOI:10.1007/s12551-018-0414-7
  • Oprzeska-Zingrebe, E. A.; Smiatek, J.
Preferential binding of urea to single-stranded DNA structures: a molecular dynamics study.
Biophys. J. 114 (1551-1562), 2018.
DOI:10.1016/j.bpj.2018.02.013
  • Weyman, A.: Bier, M.; Holm, C.; Smiatek, J.
Microphase separation and the formation of ion conductivity channels in poly(ionic liquid)s: a coarse-grained molecular dynamics study.
J. Chem. Phys. 148 (193824), 2018.
DOI: 10.1063/1.5016814
  • Markthaler, D.; Zeman, J.; Baz, J.; Smiatek, J.; Hansen, N.
Validation of Trimethylamine-N-Oxide (TMAO) Force Fields Based on Thermophysical Properties of Aqueous TMAO Solutions.
J. Phys. Chem. B 121 (10674-10688), 2017.
DOI: 10.1021/acs.jpcb.7b07774
  • Belyanchikov, M. A.; Zhukov, E. S.; Tertia, S.; Zhugayevych, A.; Dressel, M.; Uhlig, F.; Smiatek, J.; Fyta, M.; Thomas, V. G.; Gorshunov, B. P.
Vibrational states of nano-confined water molecules in beryl based on first principles calculations and optical experiments.
Phys. Chem. Chem. Phys. 19 (30740-30748), 2017.
DOI: 10.1039/C7CP06472A


Submitted Manuscripts (all available on request)

  • Weik, F.; Holm, C; Smiatek, J.
Polymer translocation through thin nanopores: Equilibrium assumptions and essential dynamics for finite chain lengths.
submitted, 2021.
  • Smiatek, J.; Clemens, C.; Montano Herrera, L.; Arnold, S.; Knapp, B.; Presser, B.; Jung, A.; Wucherpfennig, T.; Bluhmki, E.
Generic and Specific Recurrent Neural Network Models: Applications for Large and Small Scale Biopharmaceutical Upstream Processes.
submitted, 2021
  • Miranda-Quintana, R. A.; Smiatek, J.
Beneficial Properties of Solvents and Ions for Lithium Ion and Post-Lithium Ion Batteries: Implications from Charge Transfer Models.
submitted, 2021
  • Miranda-Quintana, R. A.; Craig, V. S. J; Smiatek, J.
Quantitative Solvation Energies from Gas-Phase Calculations: First Principles Charge Transfer and Perturbation Approaches.
submitted, 2020