List of Publications

2025

Nonequilibrium friction and free energy estimates for kinetic coarse-graining -driven particles in responsive media

S. Milster, J. Dzubiella, G. Stock, and S. Wolf

The Journal of Chemical Physics, submitted (2025)

Nonadiabatic quantum dynamics of molecules scattering from metal surfaces

R. J. Preston, Y. Ke, S. L. Rudge, N. Hertl, R. Borrelli, R. J. Maurer, and M. Thoss
J. Chem. Theory Comput. 21, 1054 (2025)
doi.org/10.1021/acs.jctc.4c01586

Melting, bubblelike expansion and explosion of superheated plasmonic nanoparticles

S. Dold, T. Reichenbach, A. Colombo, J. Jordan, I. Barke, P. Behrens, N. Bernhardt, J. Correa, S. Düsterer, B. Erk, T. Fennel, L. Hecht, A. Heilrath, R. Irsig, N. Iwe, P. Kolb, B. Kruse, B. Langbehn, B. Manschwetus, P. Marienhagen, F. Martinez, K-H Meiwes Broer, K. Oldenburg, C. Passow, C. Peltz, M. Sauppe, F. Seel, R. Mayro, P. Tanyag, R. Treusch, A. Ulmer, S. Walz, M. Moseler, T. Möller, D. Rupp, and Bernd von Issendorff

Phys. Rev. Lett., submitted (2025)

2024

Nonadiabatic dynamics of molecules interacting with metal surfaces: A quantum-classical approach based on Langevin dynamics and the hierarchical equations of motion

S. L. Rudge, C. Kaspar, R. L. Grether, S. Wolf, G. Stock, and M. Thoss
J. Chem. Phys. 160, 184106 (2024)

DOI: 10.1063/5.0204307

Allosteric communication mediated by protein contact clusters: A dynamical model

A. Ali, E. Dorbath, G. Stock

J. Chem. Theory Comput. 20, 10731 (2024)

Learning Protein–Ligand Unbinding Pathways via Single-Parameter Community Detection.

V. Tänzel, M. Jäger, S. Wolf

J. Chem. Theory Comput. 20, 5058–5067 (2024)

Predicting Protein-Ligand Binding and Unbinding Kinetics with Biased MD Simulations and Coarse-Graining of Dynamics: Current State and Challenges.

S. Wolf

J. Chem. Inf. Model. 63, 2902–2910 (2023)

Accurate estimation of the normalized mutual information of multidimensional data

D. Nagel, G. Diez, G. Stock

J. Chem. Phys. 161, 054108 (2024)

Log-periodic oscillations as real-time signatures of hierarchical dynamics in proteins

E. Dorbath, A. Gulzar, G. Stock

J. Chem. Phys. 160, 074103 (2024)

High accuracy exponential decomposition of bath correlation functions for arbitrary and structured spectral densities: Emerging methodologies and new approaches

H. Tikahashi, S. Rudge, C. Kaspar, M. Thoss, and R. Borrelli
J. Chem. Phys. 160, 204105 (2024)

DOI: 10.1063/5.0209348

Nonadiabatic dynamics of molecules interacting with metal surfaces: Extending the hierarchical equations of motion and Langevin dynamics approach to position-dependent metal–molecule couplings

M. Mäck, M. Thoss, S. L. Rudge
J. Chem. Phys. 161, 064106 (2024)

DOI: 10.1063/5.0222076

Dynamically Emergent Quantum Thermodynamics: Non-Markovian Otto Cycle

I. Picatoste, A. Colla, H.-P. Breuer

Phys. Rev. Res. 6, 013258 (2024)

Classical Invasive Description of Informationally-Complete Quantum Processes

M. F. Richter, A. Smirne, W. T. Strunz, D. Egloff

Ann. Phys. (Berlin), 2300304 (2023)

Phase-space Measures of Information Flow in Open Systems: A quantum and classical perspective of non-Markovianity

M. F. Richter, H.-P. Breuer

Phys. Rev. A 110, 062401 (2024)

Dynamical signatures of non-markovianity in a dissipative-driven qubit

G. Amati

Phys. Rev. A 109, 052433 (2024)

Analysis of the dynamics in linear chain models by means of generalized langevin equations

F. Koch, S. Mandal, and T. Schilling

J. Stat. Phys. 191, 57 (2024)

Tracer dynamics in polymer networks: Generalized langevin description

S. Milster, F. Koch, C. Widder, T. Schilling, and J. Dzubiella

J. Chem. Phys. 160, 052433 (2024).

Evolution equations for open systems and collective variables: Which equation would you like to solve by molecular dynamics simulation?

T. Schilling

J. Chem. Phys. 161 (2024), 10.1063/5.0239400.

Nonequilibrium solvent response force: What happens if you push a brownian particle

F. Koch, J. Erle, and T. Schilling

Phys. Rev. Research 6, L012032 (2024).

Calculating High-Pressure PAO4 Viscosity with Equilibrium Molecular Dynamics Simulations

L.B. Kruse, K. Falk, and M. Moseler

Tribol Lett 72, 40 (2024)

Vibrational lifetimes and viscoelastic properties of ultrastable glasses

J. Grießer and L. Pastewka

Phys. Rev. E. 110, 025001 (2024)

Multiscale parametrization of a friction model for metal cutting using contact mechanics, atomistic simulations, and experiments

H. Holey, F. Sauer, P. Babu Ganta, L. Mayrhofer, M. Dienwiebel, V. Schulze, and M. Moseler

Tribo. Lett. 72:113 (2024)

Surface depassivation via B-O dative bonds affects the friction performance of B-doped carbon coatings

S. Peeters, T. Kuwahara, F. Härtwig, S. Makowski, V. Weihnacht, A. Lasagni, M. Moseler, and G. Moras

ACS Materials and Interfaces 16, 18112 (2024)

Superlubricity of silicon-based ceramics sliding against hydrogenated amorphous carbon in ultrahigh vacuum: mechanisms of transfer film formation

T. Kuwahara, Y. Long, T. Reichenbach, JM Martin, M.-I. De Barros Bouchet, M. Moseler, and G. Moras

ACS Materials and Interfaces 16, 8032 (2024)

How Does the Pore Solution Chemistry Influence the Passivation of Reinforced Alkali- and Salt-Activated Slag Materials?

J. P. Gevaudan, Y. Timounay, L. Mayrhofer, M. Zarshenas, and M. Moseler,

J. Am. Ceram. Soc. 107, 1625 (2024)

High voltage rock’n’roll – a complex approach to protein electron transfer far from equilibrium

M. Castellano, C. Kaspar, M. Thoss, and T. Koslowski

Biochimica et Biophysica Acta (BBA) - Bioenergetics 1865, 149229 (2024), EBEC2024 Abstract Book.

2023

Periodically driven open quantum systems with vibronic interaction: Resonance effects and vibrationally mediated decoupling

J. Bätge, Y. Wang, A. Levy, W. Dou, and M. Thoss
Phys. Rev. B 108, 195412 (2023),
DOI: 10.1103/PhysRevB.108.195412

Protein charge transfer far from equilibrium: a theoretical perspective

M. Castellano, C. Kaspar, M. Thoss, and T. Koslowski
Phys. Chem. Chem. Phys. 25, 30887 (2023),
DOI: 10.1039/D3CP03847E

Synergistic chemomechanical dynamics of feedback-controlled microreactors

S. Milster, A. Darwish, N. Goeth, and J. Dzubiella
Phys. Rev. E 108, L042601 (2023)

Towards a continuum description of lubrication in highly pressurized nanometer-wide constrictions: the importance of accurate slip laws

A. Codrignani, S. Peeters, H. Holey, F. Stief, D. Savio, L. Pastewka, G. Moras, K. Falk and M. Moseler;

Science Advances 9, 48 (2023)

Quantifying the influence of the initial state on the dynamics of an open quantum system

S. Wenderoth, H.-P. Breuer, and M. Thoss

Phys. Rev. A 107, 022211 (2023)

Current-induced forces in nanosystems: A hierarchical equations of motion approach

Samuel L. Rudge, Yaling Ke, and Michael Thoss

Phys. Rev. B 107, 115416 (2023)

Formation of intermittent covalent bonds at high contact pressure limits super-low friction on epitaxial graphene

Bartosz Szczefanowicz, Takuya Kuwahara, Tobin Filleter, Andreas Klemenz, Leonhard Mayrhofer, Roland Bennewitz and Michael Moseler

Phys. Rev. Research 5, L012049 (2023)

Feedback-controlled solute transport through chemo-responsive polymer membranes
S. Milster, W. K. Kim, and J. Dzubiella

J. Chem. Phys. 158, 104903 (2023)

Z. Rahimi, T. Koslowski, and A. Lohrasebi,

Water purification by functionalized hourglass-shape mulitilayer nanochannel,

J. Mol. Graphics Modelling 125, 108599 (2023)

S. Wolf,

Predicting Protein-Ligand Binding and Unbinding Kinetics with Biased MD Simulations and Coarse-Graining of Dynamics: Current State and Challenges.,

J. Chem. Inf. Model. 63, 2902–2910 (2023).

M. Post, S. Wolf, and G. Stock,

Investigation of Rare Protein Conformational Transitions via Dissipation-Corrected Targeted Molecular Dynamics,

J. Chem. Theory Comput. 19, 8978 (2023)

Classical Invasive Description of Informationally-Complete Quantum Processes

M. F. Richter, A. Smirne, W. T. Strunz, D. Egloff

Ann. Phys. (Berlin), 2300304 (2023)

Multiscale simulation approach to predict the penetration depth of oil between chip and tool during orthogonal cutting of AISI 4140,

F. Sauer, A. Codrignani, M. Haber, K. Falk, L. Mayrhofer, C. Schwitzke, M. Moseler, H.J. Bauer, and V. Schulze,

Procedia CIRP, 117, 426-431 (2023)

An All-Atom Force Field for Dry and Water-Lubricated Carbon Tribological Interfaces,

T. Reichenbach, S. Sylla, L. Mayrhofer, P. A. Romero, P. Schwarz, M. Moseler, and G. Moras

JPCC 128, 4699 (2023)

Mayrhofer, Mechanochemical Activation of Anthracene [4+4] Cyclo-Adducts

M Walter, D. Linsler, T. König, C. Gäbert, S. Reinicke, M. Moseler, L.,

The Journal of Physical Chemistry Letters 14, 1445 (2023)

Multiwall Carbon Nanotubes for Solid Lubrication of Highly Loaded Contacts

T. MacLucas, A. Klemenz, P. Grünewald, V. Presser, L. Mayrhofer, G. Moras, S. Suarez, M. Dienwiebel, F. Mücklich, and M. Moseler

ACS Applied Nano Materials 6, 1755 (2023)

A trick of the tail: computing the entropic contribution to the energetics of quinone-protein unbinding

J. Haxhija, F. Guischard, and T. Koslowski

Phys. Chem. Chem. Phys. 25, 27498 (2023).

2022

Witnessing non-Markovianity by Quantum Quasi-Probability Distributions

M.F. Richter, R. Wiedenmann, and H.P. Breuer

New J. Phys. 24, 123022 (2022)

Ligand Unbinding Pathway and Mechanism Analysis Assisted by Machine Learning and Graph Methods

S. Bray, V. Tänzel, and S. Wolf

J. Chem. Inf. Model. 62, 4591 (2022)

Nonequilibrium Modeling of the Elementary Step in PDZ3 Allosteric Communication

A. Ali, A. Gulzar, S. Wolf, and G. Stock

J. Phys. Chem. Lett. 13, 9862 (2022)

Energy Transport and its Function in Heptahelical Transmembrane Proteins

N. Helmer, S. Wolf, and G. Stock

J. Phys. Chem. 126, 8735 (2022)

Cooperative protein allosteric transition mediated by a fluctuating transmission network

M. Post, B. Lickert, G. Diez, S. Wolf, and G. Stock

J. of Mol. Biology 434, 167679 (2022)

Molecular Origin of Driving-Dependent Friction in Fluids

M. Post, S. Wolf, and G. Stock

J. of Chem. Theory and Comput. 18, 2816 (2022)

Correlation-based feature selection to identify functional dynamics in proteins

G. Diez, D. Nagel and G. Stock

J. of Chem. Theory and Comput. 18, 5079 (2022)

Coarse-grained modelling out of equilibrium

T. Schilling
Physics Reports 972, 1-45 (2022)

Generalized Langevin dynamics simulation with non-stationary memory kernels: How to make noise

C. Widder, F. Glatzel, and T. Schilling
Journal of Chemical Physics 157 194107 (2022)

"TanjaSchilling/LangevinSimulator: LangevinSimulator 1.0 (v1.0)"

C. Widder and T. Schilling (2022)

10.5281/zenodo.7310755

Humidity-dependent lubrication of highly loaded contacts by graphite and a structural transition to turbostratic carbon

C.E. Morstein, A. Klemenz, M. Dienwiebel, and M. Moseler

Nature Communications 13, 1 (2022)

Relating dry friction to interdigitation of surface passivation species: a molecular dynamics study on amorphous carbon

K. Falk, T. Reichenbach, K. Gkagkas, M. Moseler, and G. Moras

MDPI Materials 15, 2347 (2022)

Nonadiabatically driven open quantum systems under out-of-equilibrium conditions: Effect of electron-phonon interaction

J. Bätge, A. Levy, W. Dou, and M. Thoss
Phys. Rev. B 106, 075419 (2022)

Active responsive colloids coupled to different thermostats
P. Gaindrik, U. Baul, and J. Dzubiella

Phys. Rev. E 106, 014613 (2022)

Permeability of polymer membranes beyond linear response
W. K. Kim, S. Milster, R. Roa, M. Kanduc, and J.Dzubiella

Macromolecules 55, 7327 (2022).

Nonequilibrium free energy during polymer chain growth
M. Bley and J. Dzubiella

J. Chem. Phys. 156, 084902 (2022)

Predicting ion channel conductance via dissipation-corrected targeted molecular dynamics and Langevin equation simulations,

M. Jäger, T. Koslowski, and S. Wolf

Journal of Chemical Theory and Computation 18, 494 (2022)

The interplay between memory and potentials of mean force: A discussion on the structure of equations of motion for coarse-grained observables

F. Glatzel and T. Schilling

EPL 136, 36001 (2022)

Low-Energy Hydrogen Ions Enable Efficient Room-Temperature and Rapid Plasma Hydrogenation of TiO2 Nanorods with Controllable Disordered Shell for Enhanced Photoelectrochemical Activity

X. Wang, L. Mayrhofer, M. Keunecke, S. Estrade, L. Lopez-Conesa, M. Moseler, A. Waag, L. Schaefer, W. Shi, X. Meng, J. Chu, Z. Fan, and H. Shen

Small 18, 2204136 (2022)

Graphite lubrication of highly loaded contacts: humidity-dependent friction and structural transition to turbostratic carbon

C.E. Morstein, A. Klemenz, M. Dienwiebel, and M. Moseler

Nature Communications 13, 1 (2022)

Ab-initio Modeling of the ZnO-Cu(111) Interface

K. Mondal, Megha, A. Banerjee, A. Fortunelli, M. Walter, and M. Moseler,

The Journal of Physical Chemistry 126, 764 (2022)

2021

Predicting ion channel conductance via dissipation-corrected targeted molecular dynamics and Langevin equation simulations

M. Jäger, T. Koslowski, and S. Wolf

J. Chem. Theory Comput. 18, 494-502 (2021).

Through Bonds or Contacts? Mapping Protein Vibrational Energy Transfer Using Non-canonical Amino Acids

E. Deniz, L. Valiño-Borau, J. Löffler, K. Eberl, A. Gulzar, S. Wolf, P. Durkin, R. Kaml, N. Budisa, G. Stock, J. Bredenbeck

Nat. Comm. 12, 3284 (2021)

The Interplay between Memory and Potentials of Mean Force: A Discussion on the Structure of Equations of Motion for Coarse Grained Observables

F. Glatzel and T. Schilling
Europhysics Letters 136 36001 (2021).

Generating functions for message-passing on weighted networks: directed bond percolation and SIR epidemics

C. Widder and T. Schilling
Physical Review E 104, 054305 (2021).

Nanosecond structural dynamics of the chaperone Hsp90
B. Sohmen, C. Beck, T. Seydel, I. Hoffmann, B. Hermann, M. Nüesch, M. Grimaldo, F. Schreiber, S. Wolf, F. Roosen-Runge, and T. Hugel

arXiv:2110.10483

Hierarchical dynamics in allostery following ATP hydrolysis monitored by single molecule FRET measurements and MD simulations,

S. Wolf, B. Sohmen, B. Hellenkamp, J. Thurn, G. Stock, and T. Hugel

Chem. Sci., 1–10 (2021)

Non-Markovian effects in the spin-boson model at zero temperature

S. Wenderoth, H.-P. Breuer, and M. Thoss

Phys. Rev. A 104, 012213 (2021).

Hierarchical dynamics in allostery following ATP hydrolysis monitored by single molecule FRET measurements and MD simulations

S. Wolf, B. Sohmen, B. Hellenkamp, J. Thurn, G. Stock, and T. Hugel

Chem. Sci., 1–10 (2021)

Superlow friction of a-C:H coatings in vacuum: passivation regimes and structural characterization of the sliding interfaces

T. Kuwahara, Y. Long, M-I.De Barros Bouchet, JM Martin, G.Moras, and M.Moseler

MDPI Coatings 11, 1069 (2021)

A combined experimental and atomistic investigation of PTFE double transfer film formation and lubrication in rolling point contacts

S. von Goeldel, T.Reichenbach, F.König, L.Mayrhofer, G.Moras, G.Jacobs, and M. Moseler

Tribo. Lett. 69, 1-16 (2021)

Solid-phase silicon homoepitaxy via shear induced amorphization and recrystallization

T. Reichenbach, G. Moras, L. Pastewka, and M. Moseler

Phys. Rev. Lett. 127, 126101 (2021)

Interplay of mechanics and chemistry governs wear of diamond-like carbon coatings interacting with ZDDP-additivated lubricants

V.R. Salinas Ruiz, T.Kuwahara, J. Galipaud, K. Masenelli-Varlot, Mohamed Ben Hassine, C. Héau, M. Stoll, L.Mayrhofer, G. Moras, J. M. Martin, M. Moseler, and M.-I. de Barros Bouchet

Nature Communications 12, 4550 (2021)

Multiscale friction simulation of dry polymer contacts: reaching experimental length scales by coupling molecular dynamics and contact mechanics

D. Savio, J. Hamann, PA. Romero, C. Klingshirn, R. Bactavatchalou, M. Dienwiebel, and M. Moseler

Tribo. Lett. 69:70 (2021)

On the influence of microtopography on the sliding performance of cross country skis

M.Scherge, M.Stoll and M.Moseler

Frontiers Tribology 7, 31 (2021)

In situ synthesis of graphene nitride nanolayers on glycerol-lubricated Si3N4 surfaces leads to superlubricity

Y. Long, T. Kuwahara, MI De Barros Bouchet, A. Ristić, N. Dörr, T. Lubrecht, L. Dupuy, G. Moras, JM. Martin, and M. Moseler

ACS Applied Nano Materials 4, 2721 (2021)

Carbon Nanotubes as Fillers for Composites with Enhanced Thermal Conductivity

A. Klemenz, L. Mayrhofer, B. Lenczowski, and M. Moseler