1. Generic Model for Lamellar Self-Assembly in Conjugated Polymers: Linking Mesoscopic Morphology and Charge Transport in P3HT
    C. Greco, A. Melnyk, K. Kremer, D. Andrienko, and K. Ch. Daoulas, Macromolecules (2019), ASAP article, DOI: 10.1021/acs.macromol.8b01863

  2. Hierarchical Modelling of Polystyrene Melts: from Soft Blobs to Atomistic Resolution
    G. Zhang, A. Chazirakis, V. A. Harmandaris, T. Stuehn, K. Ch. Daoulas, and K. Kremer, Soft Matter (2019), Vol. 15, pages 289-302, DOI: 10.1039/C8SM01830H

  3. Studying Polymer Solutions with Particle-based Models Linked to Classical Density Functionals: Co-non-solvency
    J. Zhang, D. Mukherji, K. Kremer, and K. Ch. Daoulas, Soft Matter (2018), Vol. 14, pages 9282-9295, DOI: 10.1039/C8SM01358F

  4. Top-Down Hybrid Models of Polymers
    K. Ch. Daoulas, in "Handbook of Materials Modeling" (2nd edition), Vol. 1, Methods: Theory and Modeling, edited by W. Andreoni and S. Yip, Springer (2018), DOI: 10.1007/978-3-319-42913-7_37-1

  5. Splay–Density Coupling in Semiflexible Main-Chain Nematic Polymers with Hairpins
    A. Popadić, D. Svenšek, R. Podgornik, K. Ch. Daoulas, and M. Praprotnik, Soft Matter (2018), Vol. 14, pages 5898-5905, DOI: 10.1039/c8sm00835c

  6. Equilibrating High-Molecular-Weight Symmetric and Miscible Polymer Blends with Hierarchical Back-Mapping
    T. Ohkuma, K. Kremer, and K. Ch. Daoulas, Journal of Physics: Condensed Matter (2018) (Special Issue on Liquid Matter 2017), Vol. 30, Article number 174001, DOI: 10.1088/1361-648X/aab684

  7. Temperature-Dependence of Persistence Length Affects Phenomenological Descriptions of Aligning Interactions in Nematic Semiconducting Polymers
    J. Martin, E. C. Davidson, C. Greco, W. Xu, J. H. Bannock, A. Agirre, J. de Mello, R. A. Segalman, N. Stingelin, and K. Ch. Daoulas, Chemistry of Materials (2018), Vol. 30, pages 748-761, DOI: 10.1021/acs.chemmater.7b04194

  8. Thermodynamics of a Compressible Maier-Saupe Model Based on the Self-Consistent Field Theory of Wormlike Polymer
    Y. Jiang, C. Greco, K. Ch. Daoulas, and J.Z.Y. Chen, Polymers (2017), Vol. 9, Article number 48, DOI: 10.3390/polym9020048

  9. Maier-Saupe Model of Polymer Nematics: Comparing Free Energies Calculated with Self Consistent Field Theory and Monte Carlo Simulations
    C. Greco, Y. Jiang, J.Z.Y. Chen, K. Kremer, and K. Ch. Daoulas, Journal of Chemical Physics (2016), Vol. 145, Article number 184901, DOI: 10.1063/1.4966919

  10. The Cassie-Wenzel Transition of Fluids on Nanostructured Substrates: Macroscopic Force Balance Versus Microscopic Density-Functional Theory
    N. Tretyakov, P. Papadopoulos, D. Vollmer, H.-J. Butt, B. Dünweg (equal contribution), and K.Ch. Daoulas (equal contribution), Journal of Chemical Physics (2016), Vol. 145, Article number 134703, DOI: 10.1063/1.4963792

  11. Studying PMMA Films on Silica Surfaces with Generic Microscopic and Mesoscale Models
    J. Zhang, D. Mukherji, and K. Ch. Daoulas, The European Physical Journal Special Topics (2016), Vol. 225, pages 1423-1440, DOI: 10.1140/epjst/e2016-60155-2

  12. Communication: One Size Fits All: Equilibrating Chemically Different Polymer Liquids Through Universal Long-Wavelength Description
    G. Zhang, T. Stuehn, K. Ch. Daoulas, and K. Kremer, Journal of Chemical Physics (2015), Vol. 142, Article number 221102, DOI: 10.1063/1.4922538

  13. Fluctuation Spectra in Polymer Nematics and Frank Elastic Constants: A Coarse-Grained Modelling Study
    P. Gemünden and K. Ch. Daoulas, Soft Matter (2015), Vol. 11, pages 532-544, DOI: 10.1039/c4sm02075h

  14. Effect of Mesoscale Order on the Density of States of Polymeric Semiconductors
    P. Gemünden, C. Poelking, K. Kremer, K. Ch. Daoulas, and D. Andrienko, Macromolecular Rapid Communications (2015), Vol. 36, pages 1047-1053, DOI: 10.1002/marc.201400725

  15. Morphology and Charge Transport in P3HT: A Theorist's Perspective
    C. Poelking, K. Ch. Daoulas, A. Troisi, and D. Andrienko, Advances in Polymer Science (2014), Vol. 265, pages 139-180, DOI: 10.1007/12_2014_277

  16. Equilibration of High Molecular Weight Polymer Melts: A Hierarchical Strategy
    G. Zhang, L. A. Moreira, T. Stuehn, K. Ch. Daoulas, and K. Kremer, ACS Macro Letters (2014), Vol. 3, pages 198-203, DOI: 10.1021/mz5000015

  17. Nematic Ordering, Conjugation, and Density of States of Soluble Polymeric Semiconductors
    P. Gemünden, C. Poelking, K. Kremer, D. Andrienko, and K. Ch. Daoulas, Macromolecules (2013), Vol. 46, pages 5762-5774, DOI: 10.1021/ma400646a

  18. A New Coarse Grained Particle-To-Mesh Scheme for Modeling Soft Matter
    G. Zhang, K. Ch. Daoulas, and K. Kremer, Special Issue: Dedicated to the 70th Anniversary of Macromolecular Chemistry and Physics (2013), Vol. 214, pages 214-224, DOI: 10.1002/macp.201200520

  19. Exploring Thermodynamic Stability of the Stalk Fusion-Intermediate with Three-Dimensional Self-Consistent Field Theory Calculations
    K. Ch. Daoulas and M. Müller, Soft Matter (2013), Vol. 9, pages 4097-4102, DOI: 10.1039/C3SM00098B

  20. Simulations of Nematic Homopolymer Melts Using Particle-Based Models with Interactions Expressed Through Collective Variables
    K. Ch. Daoulas, V. Rühle, and K. Kremer, Journal of Physics: Condensed Matter (2012), Vol. 24, Article number 284121, DOI: 10.1088/0953-8984/24/28/284121

  21. Quasi-Block Copolymers: Design, Synthesis, and Evidence for their Formation in Solution and in the Melt
    E. Weiss, K. Ch. Daoulas, M. Müller, and R. Shenhar, Macromolecules (2011), Vol. 44, pages 9773-9781, DOI: 10.1021/ma201395h

  22. Speeding Up Intrinsically Slow Collective Processes in Particle Simulations by Concurrent Coupling to a Continuum Description
    M. Müller and K. Ch. Daoulas, Physical Review Letters (2011), Vol. 107, pages 227801-227805, DOI: 10.1103/PhysRevLett.107.227801

  23. Polymer-Solid Contacts Described by Soft, Coarse-Grained Models
    M. Müller, B. Steinmüller, K. Ch. Daoulas, A. Ramirez-Hernandez, and J.J. de Pablo, Physical Chemistry Chemical Physics, Vol. 13, pages 10491-10502, DOI: 10.1039/c0cp02868a

  24. Directed Assembly of Supramolecular Copolymers in Thin Films: Thermodynamic and Kinetic Advantages
    K. Ch. Daoulas, A. Cavallo, R. Shenhar, and M. Müller, Physical Review Letters (2010), Vol. 105, pages 108301-108304, DOI: 10.1103/PhysRevLett.105.108301

  25. Self-Assembly in Thin Films of Mixtures of Block Copolymers and Homopolymers Interacting by Hydrogen Bonds
    N. Lefèvre (shared first authorship), K. Ch. Daoulas (shared first authorship), M. Müller, J.-F. Gohy, and C.-A. Fustin, Macromolecules (2010), Vol. 43, pages 7734-7743, DOI: 10.1021/ma100925c

  26. Remediation of Line Edge Roughness in Chemical Nanopatterns by the Directed Assembly of Overlying Block Copolymer Films
    M. P. Stoykovich, K. Ch. Daoulas, M. Müller, H. Kang, J.J. de Pablo, and P. F. Nealey, Macromolecules (2010), Vol. 43, pages 2334-2342, DOI: 10.1021/ma902494v

  27. Comparison of Simulations of Lipid Membranes with Membranes of Block Copolymers
    K. Ch. Daoulas and M. Müller, Advances in Polymer Science (2010), Vol. 224, pages 197-233, DOI: 10.1007/12_2008_7

  28. Measuring Excess Free Energies of Self-Assembled Membrane Structures
    Y. Norizoe, K. Ch. Daoulas, and M. Müller, Faraday Discussion: Multiscale Modeling of Soft Matter (2010), Vol. 144, pages 369-391, DOI: 10.1039/B901657K

  29. Phase Behaviour of Quasi-Block Copolymers: A DFT-Based Monte-Carlo Study
    K. Ch. Daoulas, A. Cavallo, R. Shenhar, and M. Müller, Soft Matter (2009), Vol. 5, pages 4499-4509, DOI: 10.1039/B911364A

  30. Computing Free Energies of Interfaces in Self-Assembling Systems
    M. Müller, K. Ch. Daoulas, and Y. Norizoe, Physical Chemistry Chemical Physics (2009), Vol. 11, pages 2087-2097, DOI: 10.1039/B818111J

  31. Monte Carlo Simulations of a Coarse Grain Model for Block Copolymer Systems
    F. A. Detcheverry, K. Ch. Daoulas, M. Müller, P. F. Nealey, and J. J. de Pablo, Chapter 24 in "Coarse-Graining of Condensed Phase and Biomolecular Systems", G.A. Voth (edt), pages 361-378, CRC Press, Boca Raton, FL (2009) ISBN 1420059556

  32. Monte Carlo Simulations of a Coarse Grain Model for Block Copolymers and Nanocomposites
    F. A. Detcheverry, H. Kang, K. Ch. Daoulas, M. Müller, P. F. Nealey, and J. J. de Pablo, Macromolecules (2008), Vol. 41, pages 4989-5001, DOI: 10.1021/ma702514v

  33. Hierarchical Assembly of Nanoparticle Superstructures from Block Copolymer-Nanoparticle Composites
    H. Kang, F. A. Detcheverry, A. N. Mangham, M. P. Stoykovich, K. Ch. Daoulas, R. J. Hamers, M. Müller, P. F. Nealey, and J. J. de Pablo, Physical Review Letters (2008), Vol. 100, pages 148303-148306, DOI: 10.1103/PhysRevLett.100.148303

  34. Directed Copolymer Assembly on Chemical Substrate Patterns:. A Phenomenological and Single-Chain-in-Mean-Field Simulations Study of the Influence of Roughness in the Substrate Pattern
    K. Ch. Daoulas, M. Müller, M. P. Stoykovich, H. Kang, J. J. de Pablo, and P. F. Nealey, Langmuir (2008), Vol. 24, pages 1284-1295, DOI: 10.1021/la702482z

  35. Single-chain Dynamics in a Homogeneous Melt and a Lamellar Microphase: A Comparison between Smart Monte Carlo Dynamics, Slithering-Snake Dynamics, and Slip-Link Dynamics
    M. Müller and K. Ch. Daoulas, Journal of Chemical Physics (2008), Vol. 129, Article number 164906, DOI: 10.1063/1.2997345

  36. An Efficient Monte Carlo Algorithm for the Fast Equilibration and Atomistic Simulation of Alkanethiol Self-Assembled Monolayers on a Au(111) Substrate
    O. Alexiadis, K. Ch. Daoulas, and V.G. Mavrantzas, Journal of Physical Chemistry B (2008), Vol. 112, pages 1198-1211, DOI: 10.1021/jp076417+

  37. Calculating the Free Energy of Self-Assembled Structures by Thermodynamic Integration
    M. Müller and K. Ch. Daoulas, Journal of Chemical Physics (2008), Vol. 128, Article number 024903, DOI: 10.1063/1.2818565

  38. Directed Self-Assembly of Block Copolymers for Nanolithography: Fabrication of Isolated Features and Essential Integrated Circuit Geometries
    M. P. Stoykovich, H. Kang, K. Ch. Daoulas, G. Liu, C. Liu, J. J. de Pablo, M. Müller, and P.F. Nealey, ACS Nano (2007), Vol. 1, pages 168-175, DOI: 10.1021/nn700164p

  39. Single Chain in Mean Field Simulations: Quasi-Instantaneous Field Approximation and Quantitative Comparison with Monte Carlo Simulations
    K. Ch. Daoulas and M. Müller, Journal of Chemical Physics (2006), Vol. 125, Article number 184904, DOI: 10.1063/1.2364506

  40. Directed Assembly of Copolymer Materials on Patterned Substrates: Balance of Simple Symmetries in Complex Structures
    K. Ch. Daoulas, M. Müller, M. P. Stoykovich, Y. J. Papakonstantopoulos, J. J. de Pablo, P.F. Nealey, S. M. Park, and H. H. Solak, Journal of Polymer Science, Part B: Polymer Physics (2006), Vol. 44, pages 2589-2604, DOI: 10.1002/polb.20904

  41. Morphology of Multi-Component Polymer Systems: Single Chain in Mean Field Simulation Studies
    K. Ch. Daoulas, M. Müller, J. J. de Pablo, P. F. Nealey, and G. D. Smith, Soft Matter (2006), Vol. 2, pages 573-583, DOI: 10.1039/B602610A

  42. Fabrication of Complex Three-Dimensional Nanostructures from Self-Assembling Block Copolymer Materials on Two-Dimensional Chemically Patterned Templates with Mismatched Symmetry
    K. Ch. Daoulas, M. Müller, M. P. Stoykovich, S. M. Park, Y. J. Papakonstantopoulos, J.J. de Pablo, P. F. Nealey, and H. H. Solak, Physical Review Letters (2006), Vol. 96, pages 36104-36107, DOI: 10.1103/PhysRevLett.96.036104

  43. Self-Consistent-Field Study of Compressible Semiflexible Melts Adsorbed on a Solid Substrate and Comparison with Atomistic Simulations
    K. Ch. Daoulas, D. N. Theodorou, V. A. Harmandaris, N. Ch. Karayiannis, and V. G. Mavrantzas, Macromolecules (2005), Vol. 38, pages 7134-7149, DOI: 10.1021/ma050218b

  44. Molecular Dynamics Simulation of a Polymer Melt/Solid Interface: Local Dynamics and Chain Mobility in a Thin Film of Polyethylene Melt Adsorbed on Graphite
    V. A. Harmandaris, K. Ch. Daoulas, and V. G. Mavrantzas, Macromolecules (2005), Vol. 38, pages 5796-5809, DOI: 10.1021/ma050177j

  45. Detailed Atomistic Simulation of a Polymer Melt/Solid Interface: Structure, Density, and Conformation of a Thin Film of Polyethylene Melt Adsorbed on Graphite
    K. Ch. Daoulas, V. A. Harmandaris, and V. G. Mavrantzas, Macromolecules (2005), Vol. 38, pages 5780-5795, DOI: 10.1021/ma050176r

  46. Experimental and Self-Consistent-Field Theoretical Study of Styrene Block Copolymer Self-Adhesive Materials
    K. Ch. Daoulas, D. N. Theodorou, A. Roos, and C. Creton, Macromolecules (2004), Vol. 37, pages 5093-5109, DOI: 10.1021/ma035383a

  47. Variable Connectivity Methods for the Atomistic Monte Carlo Simulation of Inhomogeneous and/or Anisotropic Polymer Systems of Precisely Defined Chain Length Distribution:. Tuning the Spectrum of Chain Relative Chemical Potentials
    K. Ch. Daoulas, A. F. Terzis, and V. G. Mavrantzas, Macromolecules (2003), Vol. 36, pages 6674-6682, DOI: 10.1021/ma021570h

  48. Detailed Atomistic Monte Carlo Simulation of Grafted Polymer Melts: II. Orientational Order and Nuclear Magnetic Resonance Spectra
    K. Ch. Daoulas, V. G. Mavrantzas, and D. J. Photinos, Journal of Chemical Physics (2003), Vol. 118, pages 1521-1532, DOI: 10.1063/1.1526466

  49. Detailed Atomistic Monte Carlo Simulation of Grafted Polymer Melts: I. Thermodynamic and Conformational Properties
    K. Ch. Daoulas, A. F. Terzis, and V. G. Mavrantzas, Journal of Chemical Physics (2002), Vol. 116, pages 11028-11038, DOI: 10.1063/1.1478055

  50. Topological Properties of the Sequence Space and their Role in Macromolecular Evolution
    N.V. Khroustova, K. Daulas (K. Ch. Daoulas), and A. Yu. Grosberg, Biofizika (1995), Vol. 40, pages 5-18, ISSN: 0006-3029 (in Russian)

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