Difference between revisions of "Jens Smiatek"

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{{Person
 
{{Person
 
|name=Smiatek, Jens
 
|name=Smiatek, Jens
|title=Dr.
+
|title=Priv.-Doz. Dr.
 
|status=Group leader
 
|status=Group leader
 
|category=smiatek
 
|category=smiatek
|phone=63757
+
|phone=
|room=1.032
+
|room=
 
|email=smiatek
 
|email=smiatek
|image=jens_neu1.jpg
+
|image=Smiatek_DNA1.jpg
 
|researcherid=G-9933-2012
 
|researcherid=G-9933-2012
|topical=sampling
 
|topical2=electrokinetics
 
|topical3=atomistics
 
|topical4=gel
 
|topical5=nanopore
 
 
|ordering=1
 
|ordering=1
 
}}
 
}}
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== Research interests ==
 
== Research interests ==
  
* Biomolecules and specific DNA structures: i-motif and g-quadruplex
+
* Molecular Theories of Solutions and Extensions of Kirkwood-Buff Theory
  
* Solvent effects
+
* Specific Ion and Co-Solute Effects
  
* Free energy landscapes
+
* Conceptual Density Functional Theory
  
* Solvent-solute interactions
+
* Principles of Chemical Reactions
  
* Osmolytes and co-solutes
+
* Solvent Effects and Principles of Solvation
 +
 
 +
* Polyelectrolytes
 +
 
 +
* Ionic Liquids
 +
 
 +
* Biomolecules and Specific DNA Structures: I-motif and G-quadruplex
 +
 
 +
* Bioprocess Models
 +
 
 +
* Diffusive Motion: Connection between Structural and Dynamic Properties
 +
 
 +
* Free Energy Landscapes and High-dimensional Design Spaces
 +
 
 +
* Hierarchical Bayes Models
  
 
* Electrohydrodynamics
 
* Electrohydrodynamics
  
* Polyelectrolytes and interactions with ions
+
== Curriculum Vitae ==
 
* Microscale flows
 
  
* Method development
+
A detailed CV can be found [[Media:cv_smiatek_public.pdf|here]].
  
== Curriculum Vitae ==
+
== Newspaper articles and interviews about our work ==
 +
 
 +
:* [https://www.genengnews.com/topics/bioprocessing/deeper-process-knowledge-bodes-well-for-better-biopharmaceuticals/ "Deeper Process Knowledge Bodes Well for Better Biopharmaceuticals" in Genetic Engineering and Biotechnology News, July 14th, 2020].
 +
:* [https://www.genengnews.com/topics/bioprocessing/translational-microbiomics-offsets-ecological-disruptions/ "Translational Microbiomics Offsets Ecological Disruptions" in Genetic Engineering and Biotechnology News, July 21st, 2020]
  
A detailed CV can be found [[Media:cv_smiatek_ICP_022106.pdf|here]].
+
== Journal Covers ==
 +
A recently published journal cover by us is shown below.
 +
[[Image:Batteries_Coverartwork.jpg|thumb|center|250px|Cover for Batteries, Volume 4 (2018). More information can be found [https://www.mdpi.com/2313-0105/4/4/62 here]. ]]
  
 
== Publications ==
 
== Publications ==
My profile at [http://scholar.google.de/citations?user=-RgaRekAAAAJ "Scholar Google"]
+
My profile at [http://scholar.google.de/citations?user=-RgaRekAAAAJ "Scholar Google"] or follow me on [https://www.researchgate.net/profile/Jens_Smiatek "ResearchGate"].
 
+
:* Smiatek, J.; Jung, A.; Bluhmki, E.
:* Smiatek, J.; Hansen, N.; Kästner, J.
+
:: '''Towards a Digital Bioprocess Replica: Computational Approaches in Biopharmaceutical Development and Manufacturing.'''
:: '''"Free energy calculation methods and rare event sampling techniques for bimolecular simulations"'''
+
:: ''Trends Biotechnol.'', DOI:10.1016/j.tibtech.2020.05.008 (at press), '''2020'''.
::accepted for publication in ''Simulating Enzyme Reactivity'' (RSC Publishing) (2016)
+
:: [https://www.cell.com/trends/biotechnology/pdf/S0167-7799(20)30142-6.pdf?_returnURL=https%3A%2F%2Flinkinghub.elsevier.com%2Fretrieve%2Fpii%2FS0167779920301426%3Fshowall%3Dtrue 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'', DOI:10.1002/cphc.202000457 (at press), '''2020'''.
 +
::[https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/cphc.202000457 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'''.
 +
:: [https://pubs.acs.org/doi/10.1021/acs.jpcb.9b10886 DOI:10.1021/acs.jpcb.9b10886]
 +
:* 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'''.
 +
:: [https://www.mdpi.com/1420-3049/25/7/1661 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'''.
 +
:: [https://www.mdpi.com/1420-3049/25/8/1848 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'''.
 +
:: [https://doi.org/10.1021/acs.jced.9b00577 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'''.
 +
:: [https://pubs.rsc.org/en/content/articlelanding/2019/ce/c9ce01599j#!divAbstract 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'''.
 +
:: [https://onlinelibrary.wiley.com/doi/abs/10.1002/celc.202000386 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'''.
 +
:: [https://aip.scitation.org/doi/pdf/10.1063/1.5092567 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'''.
 +
:: [https://www.frontiersin.org/articles/10.3389/fmolb.2019.00087/full 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'''.
 +
:: [https://pubs.rsc.org/en/content/articlepdf/2019/CP/C9CP01440C?page=search 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'''.
 +
:: [https://pubs.acs.org/doi/pdf/10.1021/acs.jpcc.9b04098 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'''.
 +
:: [https://pubs.rsc.org/en/Content/ArticleLanding/2019/SM/C9SM02010A#!divAbstract 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'''.
 +
:: [https://pubs.acs.org/doi/pdf/10.1021/acs.jpcb.9b02598 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'''.
 +
:: [https://doi.org/10.1016/j.jpowsour.2019.226881 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'''.
 +
:: [https://doi.org/10.1016/j.molliq.2019.111273 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'''.
 +
:: [https://pubs.acs.org/doi/pdfplus/10.1021/acs.chemmater.9b00555 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'''.
 +
:: [https://pubs.acs.org/doi/abs/10.1021/acsami.9b03359 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'''.
 +
:: [https://doi.org/10.1002/qua.25933 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'''.
 +
:: [https://doi.org/10.1140/epjst/e2019-800163-5 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'''.
 +
:: [https://www.mdpi.com/2073-4360/11/3/488 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'''.
 +
:: [https://www.mdpi.com/2313-0105/4/4/62 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'''.
 +
:: [http://pubs.rsc.org/en/content/articlepdf/2014/CP/C8CP03543A?page=search 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'''.
 +
:: [http://pubs.rsc.org/en/content/articlelanding/2018/cp/c8cp04102d/unauth#!divAbstract 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'''.
 +
:: [http://pubs.rsc.org/en/content/articlelanding/2018/sm/c8sm00600h/unauth#!divAbstract  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'''.
 +
:: [https://pubs.rsc.org/en/content/articlehtml/2018/sm/c8sm01246f  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'''.
 +
:: [https://aip.scitation.org/doi/10.1063/1.5028354  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'''.
 +
:: [https://link.springer.com/referenceworkentry/10.1007/978-3-319-42913-7_33-1  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'''.
 +
:: [https://pubs.acs.org/doi/10.1021/acs.jpcc.7b12255  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'''.
 +
::  [http://rdcu.be/Kt73 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'''.
 +
:: [https://www.sciencedirect.com/science/article/pii/S0006349518302169?via%3Dihub  DOI:10.1016/j.bpj.2018.02.013]
 +
<bibentry>
 +
uhlig18a
 +
</bibentry>
 +
:* 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'''.
 +
:: [http://aip.scitation.org/doi/full/10.1063/1.5016814  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'''.
 +
:: [http://pubs.acs.org/doi/abs/10.1021/acs.jpcb.7b07774  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'''.
 +
:: [http://pubs.rsc.org/en/content/articlelanding/2017/cp/c7cp06472a#!divAbstract| DOI: 10.1039/C7CP06472A]
 
<bibentry>
 
<bibentry>
 +
zeman17a,
 +
uhlig17a,
 +
roy17b,
 +
niskanen17a,
 +
roy17a,
 +
kobayashi17a,
 +
diddens17a,
 +
szuttor17a,
 +
smiatek17b,
 +
landsgesell17b,
 +
landsgesell17a,
 +
michalowsky17a,
 +
smiatek17a,
 +
schroer16a,
 +
krishnamoorthy16a,
 +
lesch16b,
 +
hahn16a,
 +
breitsprecher16a,
 
sanchez16a,
 
sanchez16a,
 
micciulla16a,
 
micciulla16a,
Line 87: Line 252:
 
</bibentry>
 
</bibentry>
  
''Submitted Manuscripts''
+
== Submitted Manuscripts (all available on request) ==
* Ribeiro Tzaras, E.; Weik, F.; Holm, C.; Smiatek, J.
+
:* Miranda-Quintana, R. A.; Smiatek, J.
*: Polymer translocation through thin nano pores: An unbiased perspective on free energy landscapes and essential dynamics, submitted (2016)
+
:: '''Calculation of Donor Numbers: Computational Estimates for the Lewis Basicity of Solvents.'''
 
+
:: ''submitted'', '''2020'''.
* Smiatek, J.; Riedl, D.; Heuer, A.
+
:* Miranda-Quintana, R. A.; Smiatek, J.
*: Statistical properties of soccer, basketball and handball - A quantitative comparison, submitted (2016)
+
:: '''Theoretical Insights into Specific Ion Effects and Generalized Strong-Weak Acid-Base Rules for Ions in Solution: Deriving the Law of Matching Solvent Affinities from First Principles.'''
 
+
:: ''submitted'', '''2020'''.
== Multimedia ==
+
:* Yang, J.-Y.; Knape, M. J.; Burkert, O.; Mazzini, V.; Jung, A.; Craig, V. S. J.; Bluhmki, E.; Smiatek, J.  
* '''High temperature unfolding dynamics of a single-stranded deprotonated DNA i-motif'''
+
:: '''Artificial Neural Networks for the Prediction of Solvation Energies Based on Experimental and Computational Data.'''
{{#widget:YouTube|id=PLgswwOen1Q|width=670|height=500}}
+
:: ''submitted'', '''2020'''.
<br>
+
:* Wittmar, J.; Meyer, S.; Sieling, T.; Kunte, H.-J.; Smiatek, J.; Brand, I.
* '''Forward flux sampling simulations of polymer translocation through a nano pore (Courtesy of Evangelos Ribeiro Tzaras)'''
+
:: '''What does Ectoine to DNA? A Molecular Scale Picture of the Compatible Solute – Biopolymer Interactions.'''
{{#widget:YouTube|id=ql_ajOfs0hk|width=670|height=500}}
+
:: ''submitted'', '''2020'''.
 +
:* Kobayashi, T.; Smiatek, J; Fyta, M.
 +
:: '''A Microstructural Insight into Ionic Liquids Solutions Based on Energetic Arguments.'''
 +
:: ''submitted'', '''2020'''.

Revision as of 11:34, 31 July 2020

Smiatek DNA1.jpg
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 Solutions and Extensions of Kirkwood-Buff Theory
  • Specific Ion and Co-Solute Effects
  • Conceptual Density Functional Theory
  • Principles of Chemical Reactions
  • Solvent Effects and Principles of Solvation
  • Polyelectrolytes
  • Ionic Liquids
  • Biomolecules and Specific DNA Structures: I-motif and G-quadruplex
  • Bioprocess Models
  • Diffusive Motion: Connection between Structural and Dynamic Properties
  • Free Energy Landscapes and High-dimensional Design Spaces
  • Hierarchical Bayes Models
  • Electrohydrodynamics

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.
Towards a Digital Bioprocess Replica: Computational Approaches in Biopharmaceutical Development and Manufacturing.
Trends Biotechnol., DOI:10.1016/j.tibtech.2020.05.008 (at press), 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, DOI:10.1002/cphc.202000457 (at press), 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
  • 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)

  • Miranda-Quintana, R. A.; Smiatek, J.
Calculation of Donor Numbers: Computational Estimates for the Lewis Basicity of Solvents.
submitted, 2020.
  • Miranda-Quintana, R. A.; Smiatek, J.
Theoretical Insights into Specific Ion Effects and Generalized Strong-Weak Acid-Base Rules for Ions in Solution: Deriving the Law of Matching Solvent Affinities from First Principles.
submitted, 2020.
  • Yang, J.-Y.; Knape, M. J.; Burkert, O.; Mazzini, V.; Jung, A.; Craig, V. S. J.; Bluhmki, E.; Smiatek, J.
Artificial Neural Networks for the Prediction of Solvation Energies Based on Experimental and Computational Data.
submitted, 2020.
  • Wittmar, J.; Meyer, S.; Sieling, T.; Kunte, H.-J.; Smiatek, J.; Brand, I.
What does Ectoine to DNA? A Molecular Scale Picture of the Compatible Solute – Biopolymer Interactions.
submitted, 2020.
  • Kobayashi, T.; Smiatek, J; Fyta, M.
A Microstructural Insight into Ionic Liquids Solutions Based on Energetic Arguments.
submitted, 2020.