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Number of items: 73.

Zhang, Jianguo and Milzetti, Jasmin and Leroy, Frederic and Mueller-Plathe, Florian (2017):
Formation of coffee-stain patterns at the nanoscale: The role of nanoparticle solubility and solvent evaporation rate.
In: The Journal of chemical physics, 146 (11), p. 114503, ISSN 0021-9606,
[Online-Edition: http://dx.doi.org/10.1063/1.4978284],
[Article]

Eslami, Hossein and Khanjari, Neda and Mueller-Plathe, Florian (2017):
A Local Order Parameter-Based Method for Simulation of Free Energy Barriers in Crystal Nucleation.
In: Journal of chemical theory and computation, 13 (3), pp. 1307-1316, ISSN 1549-9618,
[Online-Edition: http://dx.doi.org/10.1021/acs.jctc.6b01034],
[Article]

Liu, Shengyuan and Pfaller, Sebastian and Rahimi, Mohammad and Possart, Gunnar and Steinmann, Paul and Boehm, Michael C. and Mueller-Plathe, Florian (2017):
Uniaxial deformation of polystyrene-silica nanocomposites studied by hybrid molecular dynamics-finite element simulations.
In: Computational Materials Science, 129pp. 1-12, ISSN 0927-0256,
[Online-Edition: http://dx.doi.org/10.1016/j.commatsci.2016.11.031],
[Article]

Yang, Yong-Biao and Rahimi, Mahshid and Singh, Jayant K. and Boehm, Michael C. and Mueller-Plathe, Florian (2016):
Adsorption and Condensation of SO2 in Double-Walled Carbon Nanotube Arrays Studied by Monte Carlo Simulations and Simple Analytical Models.
In: Journal of Physical Chemistry C, 120 (14), pp. 7510-7521, ISSN 1932-7447,
[Online-Edition: http://dx.doi.org/10.1021/acs.jpcc.5b08910],
[Article]

Rahimi, Mahshid and Singha, Jayant K. and Mueller-Plathe, Florian (2016):
Adsorption and separation of binary and ternary mixtures of SO2, CO2 and N-2 by ordered carbon nanotube arrays: grand-canonical Monte Carlo simulations.
In: Physical Chemistry Chemical Physics, 18 (5), pp. 4112-4120, ISSN 1463-9076,
[Online-Edition: http://dx.doi.org/10.1039/c5cp06377a],
[Article]

Yang, Hua and Zhang, Jianguo and Mueller-Plathe, Florian (2016):
Extending reverse nonequilibrium molecular dynamics to the calculation of mutual diffusion coefficients in molecular fluid mixtures.
In: Molecular Simulation, 42 (16), pp. 1379-1384, ISSN 0892-7022,
[Online-Edition: http://dx.doi.org/10.1080/08927022.2015.1114178],
[Article]

De Nicola, Antonio and Kawakatsu, Toshihiro and Mueller-Plathe, Florian and Milano, Giuseppe (2016):
Fast relaxation of coarse-grained models of polymer interphases by hybrid particle-field molecular dynamics: Polystyrene-silica nanocomposites as an example.
In: European Physical Journal-Special Topics, 225 (8-9), pp. 1817-1841, ISSN 1951-6355,
[Online-Edition: http://dx.doi.org/10.1140/epjst/e2016-60127-0],
[Article]

Metya, Atanu K. and Singh, Jayant K. and Mueller-Plathe, Florian (2016):
Ice nucleation on nanotextured surfaces: the influence of surface fraction, pillar height and wetting states.
In: Physical Chemistry Chemical Physics, 18 (38), pp. 26796-26806, ISSN 1463-9076,
[Online-Edition: http://dx.doi.org/10.1039/c6cp04382h],
[Article]

Gao, Yangyang and Mueller-Plathe, Florian (2016):
Increasing the Thermal Conductivity of Graphene-Polyamide-6,6 Nanocomposites by Surface-Grafted Polymer Chains: Calculation with Molecular Dynamics and Effective-Medium Approximation.
In: Journal of Physical Chemistry B, 120 (7), pp. 1336-1346, ISSN 1520-6106,
[Online-Edition: http://dx.doi.org/10.1021/acs.jpcb.5b08398],
[Article]

Voyiatzis, Evangelos and Mueller-Plathe, Florian and Boehm, Michael C. (2016):
Influence of nanoparticle inclusion on the cavity size distribution and accessible volume in polystyrene - Silica nanocomposites.
In: Polymer, 101pp. 107-118, ISSN 0032-3861,
[Online-Edition: http://dx.doi.org/10.1016/j.polymer.2016.08.042],
[Article]

Pfaller, Sebastian and Possart, Gunnar and Steinmann, Paul and Rahimi, Mohammad and Mueller-Plathe, Florian and Boehm, Michael C. (2016):
Investigation of interphase effects in silica-polystyrene nanocomposites based on a hybrid molecular-dynamics-finite-element simulation framework.
In: Physical Review E, 93 (5), ISSN 2470-0045,
[Online-Edition: http://dx.doi.org/10.1103/PhysRevE.93.052505],
[Article]

Masubuchi, Yuichi and Langeloth, Michael and Boehm, Michael C. and Inoue, Tadashi and Mueller-Plathe, Florian (2016):
A Multichain Slip-Spring Dissipative Particle Dynamics Simulation Method for Entangled Polymer Solutions.
In: Macromolecules, 49 (23), pp. 9186-9191, ISSN 0024-9297,
[Online-Edition: http://dx.doi.org/10.1021/acs.macromol.6b01971],
[Article]

Rahimi, Mahshid and Singh, Jayant K. and Mueller-Plathe, Florian (2015):
CO2 Adsorption on Charged Carbon Nanotube Arrays: A Possible Functional Material for Electric Swing Adsorption.
In: Journal of Physical Chemistry C, 119 (27), pp. 15232-15239, ISSN 1932-7447,
[Online-Edition: http://dx.doi.org/10.1021/acs.jpcc.5b02874],
[Article]

Rahimi, Mahshid and Babu, Deepu J. and Singh, Jayant K. and Yang, Yong-Biao and Schneider, Joerg J. and Mueller-Plathe, Florian (2015):
Double-walled carbon nanotube array for CO2 and SO2 adsorption.
In: Journal of Chemical Physics, 143 (12), ISSN 0021-9606,
[Online-Edition: http://dx.doi.org/10.1063/1.4929609],
[Article]

Rahimi, Mahshid and Babu, Deepu J. and Singh, Jayant K. and Yang, Yong-Biao and Schneider, Joerg J. and Mueller-Plathe, Florian (2015):
Double-walled carbon nanotube array for CO2 and SO2 adsorption (vol 143, 124701, 2015).
In: Journal of Chemical Physics, 143 (16), ISSN 0021-9606,
[Online-Edition: http://dx.doi.org/10.1063/1.4935057],
[Article]

Leroy, Frederic and Mueller-Plathe, Florian (2015):
Dry-Surface Simulation Method for the Determination of the Work of Adhesion of Solid-Liquid Interfaces.
In: Langmuir : the ACS journal of surfaces and colloids, 31 (30), pp. 8335-8345, ISSN 0743-7463,
[Online-Edition: http://dx.doi.org/10.1021/acs.langmuir.5b01394],
[Article]

Zhang, Jianguo and Mueller-Plathe, Florian and Leroy, Frederic (2015):
Pinning of the Contact Line during Evaporation on Heterogeneous Surfaces: Slowdown or Temporary Immobilization? Insights from a Nanoscale Study.
In: Langmuir : the ACS journal of surfaces and colloids, 31 (27), pp. 7544-7552, ISSN 0743-7463,
[Online-Edition: http://dx.doi.org/10.1021/acs.langmuir.5b01097],
[Article]

Zhang, Kai and Geissler, Andreas and Chen, Xuelian and Rosenfeldt, Sabine and Yang, Yongbiao and Foerster, Stephan and Mueller-Plathe, Florian (2015):
Polymeric Flower-Like Microparticles from Self-Assembled Cellulose Stearoyl Esters.
In: Acs Macro Letters, 4 (2), pp. 214-219, ISSN 2161-1653,
[Article]

Liu, Shengyuan and Gerisch, Alf and Rahimi, Mohammad and Lang, Jens and Boehm, Michael C. and Mueller-Plathe, Florian (2015):
Robustness of a new molecular dynamics-finite element coupling approach for soft matter systems analyzed by uncertainty quantification.
In: Journal of Chemical Physics, 142 (10), ISSN 0021-9606,
[Article]

Sugii, Taisuke and Ishii, Eiji and Mueller-Plathe, Florian (2015):
Solubility of Carbon Dioxide in Pentaerythritol Hexanoate: Molecular Dynamics Simulation of a Refrigerant-Lubricant Oil System.
In: Journal of Physical Chemistry B, 119 (37), pp. 12274-12280, ISSN 1520-6106,
[Online-Edition: http://dx.doi.org/10.1021/acs.jpcb.5b06459],
[Article]

Voyiatzis, Evangelos and Boehm, Michael C. and Mueller-Plathe, Florian (2015):
A geometric approach to identify cavities in particle systems.
In: Computer Physics Communications, 196pp. 247-254, ISSN 0010-4655,
[Online-Edition: http://dx.doi.org/10.1016/j.cpc.2015.06.011],
[Article]

Yang, Hua and Zhang, Jianguo and Mueller-Plathe, Florian and Yang, Yongbiao (2015):
A reverse nonequilibrium molecular dynamics method for calculating the mutual diffusion coefficient for binary fluids.
In: Chemical Engineering Science, 130pp. 1-7, ISSN 0009-2509,
[Article]

Riccardi, Enrico and Boehm, Michael C. and Mueller-Plathe, Florian (2014):
Molecular dynamics approach to locally resolve elastic constants in nanocomposites and thin films: Mechanical description of solid-soft matter interphases via Young's modulus, Poisson's ratio and shear modulus.
In: European Physical Journal E, 37[Article]

Korbus, Michael and Balasubramanian, Ganesh and Mueller-Plathe, Florian and Kolmar, Harald and Meyer-Almes, Franz-Josef (2014):
Azobenzene switch with a long-lived cis-state to photocontrol the enzyme activity of a histone deacetylase-like amidohydrolase.
In: Biological Chemistry, 395pp. 401-412, [Article]

Butler, Simon N. and Mueller-Plathe, Florian (2014):
Nanostructures of ionic liquids do not break up under shear: A molecular dynamics study.
In: Journal of Molecular Liquids, 192pp. 114-117, [Article]

Singh, Jayant K. and Mueller-Plathe, Florian (2014):
On the characterization of crystallization and ice adhesion on smooth and rough surfaces using molecular dynamics.
In: Applied Physics Letters, 104[Article]

Voyiatzis, Evangelos and Mueller-Plathe, Florian and Boehm, Michael C. (2014):
Excess entropy scaling for the segmental and global dynamics of polyethylene melts.
In: Physical Chemistry Chemical Physics, 16pp. 24301-24311, [Article]

Langeloth, Michael and Sugii, Taisuke and Boehm, Michael C. and Mueller-Plathe, Florian (2014):
Formation of the Interphase of a Cured Epoxy Resin Near a Metal Surface: Reactive Coarse-Grained Molecular Dynamics Simulations.
In: Soft Materials, 12pp. S71-S79, ISSN 1539-445X,
[Article]

Voyiatzis, Evangelos and Rahimi, Mohammad and Mueller-Plathe, Florian and Boehm, Michael C. (2014):
How Thick Is the Polymer Interphase in Nanocomposites? Probing It by Local Stress Anisotropy and Gas Solubility.
In: Macromolecules, 47 (22), pp. 7878-7889, ISSN 0024-9297,
[Article]

Ramirez, Rafael and Singh, Jayant K. and Mueller-Plathe, Florian and Boehm, Michael C. (2014):
Ice and water droplets on graphite: A comparison of quantum and classical simulations.
In: Journal of Chemical Physics, 141 (20), ISSN 0021-9606,
[Article]

Langeloth, Michael and Masubuchi, Yuichi and Boehm, Michael C. and Mueller-Plathe, Florian (2014):
Reptation and constraint release dynamics in bidisperse polymer melts.
In: Journal of Chemical Physics, 141 (19), ISSN 0021-9606,
[Article]

Davydov, Denis and Voyiatzis, Evangelos and Chatzigeorgiou, George and Liu, Shengyuan and Steinmann, Paul and Boehm, Michael C. and Mueller-Plathe, Florian (2014):
Size Effects in a Silica-Polystyrene Nanocomposite: Molecular Dynamics and Surface-enhanced Continuum Approaches.
In: Soft Materials, 12pp. S142-S151, ISSN 1539-445X,
[Article]

Mueller-Plathe, Florian (2014):
Special Issue Polymer Interfaces and Interphases.
In: Soft Materials, 12pp. S1-S3, ISSN 1539-445X,
[Article]

Zhang, Zidan and Wang, Long and Wang, Zilu and He, Xuehao and Chen, Yu and Mueller-Plathe, Florian and Boehm, Michael C. (2014):
A coarse-grained molecular dynamics - reactive Monte Carlo approach to simulate hyperbranched polycondensation.
In: Rsc Advances, 4pp. 56625-56636, [Article]

Voyiatzis, Evangelos and Mueller-Plathe, Florian and Boehm, Michael C. (2013):
Do Transport Properties of Entangled Linear Polymers Scale with Excess Entropy?
In: Macromolecules, 46pp. 8710-8723, [Article]

Eslami, Hossein and Rahimi, Mohammad and Mueller-Plathe, Florian (2013):
Molecular Dynamics Simulation of a Silica Nanoparticle in Oligomeric Poly(methyl methacrylate): A Model System for Studying the lnterphase Thickness in a Polymer-Nanocomposite via Different Properties.
In: Macromolecules, 46pp. 8680-8692, [Article]

Mueller-Plathe, Florian (2013):
Multiscale simulation of soft matter: Possibilities and challenges.
In: Abstracts of Papers of the American Chemical Society, 246[Article]

Eslami, Hossein and Kesik, Melis and Karimi-Varzaneh, Hossein Ali and Mueller-Plathe, Florian (2013):
Sorption and diffusion of carbon dioxide and nitrogen in poly(methyl methacrylate).
In: Journal of Chemical Physics, 139[Article]

Zhang, Jianguo and Leroy, Frederic and Mueller-Plathe, Florian (2013):
Evaporation of Nanodroplets on Heated Substrates: A Molecular Dynamics Simulation Study.
In: Langmuir, 29pp. 9770-9782, [Article]

Rahimi, Mahshid and Singh, Jayant K. and Babu, Deepu J. and Schneider, Joerg J. and Mueller-Plathe, Florian (2013):
Understanding Carbon Dioxide Adsorption in Carbon Nanotube Arrays: Molecular Simulation and Adsorption Measurements.
In: Journal of Physical Chemistry C, 117pp. 13492-13501, [Article]

Eslami, Hossein and Mueller-Plathe, Florian (2013):
How Thick is the Interphase in an Ultrathin Polymer Film? Coarse-Grained Molecular Dynamics Simulations of Polyamide-6,6 on Graphene.
In: Journal of Physical Chemistry C, 117pp. 5249-5257, [Article]

Langeloth, Michael and Masubuchi, Yuichi and Boehm, Michael C. and Mueller-Plathe, Florian (2013):
Recovering the reptation dynamics of polymer melts in dissipative particle dynamics simulations via slip-springs.
In: Journal of Chemical Physics, 138[Article]

Balasubramanian, Ganesh and Schulte, Joachim and Mueller-Plathe, Florian and Boehm, Michael C. (2012):
Structural and thermochemical properties of a photoresponsive spiropyran and merocyanine pair: Basis set and solvent dependence in density functional predictions.
In: Chemical Physics Letters, 554pp. 60-66, [Article]

Leroy, Frederic and Mueller-Plathe, Florian (2012):
Can Continuum Thermodynamics Characterize Wenzel Wetting States of Water at the Nanometer Scale?
In: Journal of Chemical Theory and Computation, 8pp. 3724-3732, [Article]

Riccardi, Enrico and Boehm, Michael C. and Mueller-Plathe, Florian (2012):
Molecular dynamics method to locally resolve Poisson's ratio: Mechanical description of the solid-soft-matter interphase.
In: Physical Review E, 86[Article]

Rahimi, Mohammad and Iriarte-Carretero, Irene and Ghanbari, Azadeh and Boehm, Michael C. and Mueller-Plathe, Florian (2012):
Mechanical behavior and interphase structure in a silica-polystyrene nanocomposite under uniaxial deformation.
In: Nanotechnology, 23[Article]

Butler, Simon N. and Mueller-Plathe, Florian (2012):
A Molecular Dynamics Study of Viscosity in Ionic Liquids Directed by Quantitative Structure-Property Relationships.
In: ChemPhysChem, 13pp. 1791-1801, [Article]

Farah, Karim and Mueller-Plathe, Florian and Boehm, Michael C. (2012):
Classical Reactive Molecular Dynamics Implementations: State of the Art.
In: ChemPhysChem, 13pp. 1127-1151, [Article]

Ndoro, Tinashe V. M. and Boehm, Michael C. and Mueller-Plathe, Florian (2012):
Interface and Interphase Dynamics of Polystyrene Chains near Grafted and Ungrafted Silica Nanoparticles.
In: Macromolecules, 45pp. 171-179, [Article]

Ghanbari, Azadeh and Ndoro, Tinashe V. M. and Leroy, Frederic and Rahimi, Mohammad and Boehm, Michael C. and Mueller-Plathe, Florian (2012):
Interphase Structure in Silica-Polystyrene Nanocomposites: A Coarse-Grained Molecular Dynamics Study.
In: Macromolecules, 45pp. 572-584, [Article]

Karimi-Varzaneh, Hossein Ali and Mueller-Plathe, Florian (2012):
Coarse-Grained Modeling for Macromolecular Chemistry.
In: Topics in Current Chemistry, In: Multiscale Molecular Methods in Applied Chemistry, pp. 295-321, [Book Section]

Algaer, Elena A. and Mueller-Plathe, Florian (2012):
Molecular dynamics calculations of the thermal conductivity of molecular liquids, polymers, and carbon nanotubes.
In: Soft Materials, 10pp. 42-80, [Article]

Farah, Karim and Langeloth, Michael and Boehm, Michael C. and Mueller-Plathe, Florian (2012):
Surface-Induced Interphases During Curing Processes Between Bi- and Pentafunctional Components: Reactive Coarse-Grained Molecular Dynamics Simulations.
In: Journal of Adhesion, 88pp. 903-923, [Article]

Alaghemandi, Mohammad and Mueller-Plathe, Florian and Boehm, Michael C. (2011):
Thermal conductivity of carbon nanotube-polyamide-6,6 nanocomposites: Reverse non-equilibrium molecular dynamics simulations.
In: Journal of Chemical Physics, 135[Article]

Farah, Karim and Leroy, Frederic and Mueller-Plathe, Florian and Boehm, Michael C. (2011):
Interphase Formation during Curing: Reactive Coarse Grained Molecular Dynamics Simulations.
In: Journal of Physical Chemistry C, 115pp. 16451-16460, [Article]

Eslami, Hossein and Mueller-Plathe, Florian (2011):
Molecular Dynamics Simulation of Water Influence on Local Structure of Nanoconfined Polyamide-6,6.
In: Journal of Physical Chemistry B, 115pp. 9720-9731, [Article]

Ghanbari, Azadeh and Boehm, Michael C. and Mueller-Plathe, Florian (2011):
A Simple Reverse Mapping Procedure for Coarse-Grained Polymer Models with Rigid Side Groups.
In: Macromolecules, 44pp. 5520-5526, [Article]

Karimi-Varzaneh, Hossein Ali and Qian, Hu-Jun and Chen, Xiaoyu and Carbone, Paola and Mueller-Plathe, Florian (2011):
IBIsCO: A Molecular Dynamics Simulation Package for Coarse-Grained Simulation.
In: Journal of Computational Chemistry, 32pp. 1475-1487, [Article]

Eslami, Hossein and Karimi-Varzaneh, Hossein Ali and Mueller-Plathe, Florian (2011):
Coarse-Grained Computer Simulation of Nanoconfined Polyamide-6,6.
In: Macromolecules, 44pp. 3117-3128, [Article]

Ndoro, Tinashe V. M. and Voyiatzis, Evangelos and Ghanbari, Azadeh and Theodorou, Doros N. and Boehm, Michael C. and Mueller-Plathe, Florian (2011):
Interface of Grafted and Ungrafted Silica Nanoparticles with a Polystyrene Matrix: Atomistic Molecular Dynamics Simulations.
In: Macromolecules, 44pp. 2316-2327, [Article]

Rahimi, Mohammad and Karimi-Varzaneh, Hossein Ali and Boehm, Michael C. and Mueller-Plathe, Florian and Pfaller, Sebastian and Possart, Gunnar and Steinmann, Paul (2011):
Nonperiodic stochastic boundary conditions for molecular dynamics simulations of materials embedded into a continuum mechanics domain.
In: Journal of Chemical Physics, 134[Article]

Kohagen, Miriam and Brehm, Martin and Thar, Jens and Zhao, Wei and Mueller-Plathe, Florian and Kirchner, Barbara (2011):
Performance of Quantum Chemically Derived Charges and Persistence of Ion Cages in Ionic Liquids. A Molecular Dynamics Simulations Study of 1-n-Butyl-3-methylimidazolium Bromide.
In: Journal of Physical Chemistry B, 115pp. 693-702, [Article]

Alaghemandi, Mohammad and Schulte, Joachim and Leroy, Frederic and Mueller-Plathe, Florian and Boehm, Michael C. (2011):
Correlation between Thermal Conductivity and Bond Length Alternation in Carbon Nanotubes: A Combined Reverse Nonequilibrium Molecular Dynamics-Crystal Orbital Analysis.
In: Journal of Computational Chemistry, 32pp. 121-133, [Article]

Leroy, Frederic and Mueller-Plathe, Florian (2011):
Rationalization of the Behavior of Solid-Liquid Surface Free Energy of Water in Cassie and Wenzel Wetting States on Rugged Solid Surfaces at the Nanometer Scale.
In: Langmuir, 27pp. 637-645, [Article]

Farah, Karim and Fogarty, Aoife Catherine and Boehm, Michael Christian and Mueller-Plathe, Florian (2011):
Temperature dependence of coarse-grained potentials for liquid hexane.
In: Physical Chemistry Chemical Physics, 13pp. 2894-2902, [Article]

Farah, Karim and Karimi-Varzaneh, Hossein A. and Mueller-Plathe, Florian and Boehm, Michael C. (2010):
Reactive Molecular Dynamics with Material-Specific Coarse-Grained Potentials: Growth of Polystyrene Chains from Styrene Monomers.
In: Journal of Physical Chemistry B, 114pp. 13656-13666, [Article]

Sarangi, Soumya S. and Zhao, Wei and Mueller-Plathe, Florian and Balasubramanian, Sundaram (2010):
Correlation between Dynamic Heterogeneity and Local Structure in a Room-Temperature Ionic Liquid: A Molecular Dynamics Study of bmim PF6.
In: ChemPhysChem, 11pp. 2001-2010, [Article]

Heggen, Berit and Zhao, Wei and Leroy, Frederic and Dammers, Anton J. and Mueller-Plathe, Florian (2010):
Interfacial Properties of an Ionic Liquid by Molecular Dynamics.
In: Journal of Physical Chemistry B, 114pp. 6954-6961, [Article]

Weiss, Volker C. and Heggen, Berit and Mueller-Plathe, Florian (2010):
Critical Parameters and Surface Tension of the Room Temperature Ionic Liquid bmim PF6 : A Corresponding-States Analysis of Experimental and New Simulation Data.
In: Journal of Physical Chemistry C, 114pp. 3599-3608, [Article]

Alaghemandi, Mohammad and Leroy, Frederic and Mueller-Plathe, Florian and Boehm, Michael C. (2010):
Thermal rectification in nanosized model systems: A molecular dynamics approach.
In: Physical Review B, 81[Article]

Alaghemandi, Mohammad and Leroy, Frederic and Algaer, Elena and Boehm, Michael C. and Mueller-Plathe, Florian (2010):
Thermal rectification in mass-graded nanotubes: a model approach in the framework of reverse non-equilibrium molecular dynamics simulations.
In: Nanotechnology, 21[Article]

Carbone, Paola and Karimi-Varzaneh, Hossein Ali and Mueller-Plathe, Florian (2010):
Fine-graining without coarse-graining: an easy and fast way to equilibrate dense polymer melts.
In: Faraday Discussions, 144pp. 25-42, [Article]

Karimi-Varzaneh, Hossein Ali and Mueller-Plathe, Florian and Balasubramanian, Sundaram and Carbone, Paola (2010):
Studying long-time dynamics of imidazolium-based ionic liquids with a systematically coarse-grained model.
In: Physical Chemistry Chemical Physics, 12pp. 4714-4724, [Article]

This list was generated on Sat Jul 4 02:22:49 2020 CEST.