OOIR: Observatory of International Research

Papers

(The TQCC of Macromolecular Theory and Simulations is 2. The table below lists those papers that are above that threshold based on CrossRef citation counts [max. 250 papers]. The publications cover those that have been published in the past four years, i.e., from 2021-08-01 to 2025-08-01.)

Article	Citations
Theory of Y‐ and Comb‐Shaped Polymer Brushes: The Parabolic Potential Framework	24
Numerical Modeling of the Blend Morphology Evolution in Twin‐Screw Extruders	21
Numerical Modeling of the Blend Morphology Evolution in Twin‐Screw Extruders	15
Potential of Mean Force of Short‐Chain Surface Adsorption using Non‐Uniform Sampling Windows for Optimal Computational Efficiency	14
Simulation on Critical Frequency of Polymer in Electrostrictive Properties	13
Modeling of Roll Coating Phenomena of Magnetohydrodynamic Hybrid Nanomaterial Polymer Under Lubrication Theory	12
Front Cover: Macromol. Theory Simul. 6/2023	12
Numerical Characterization of Mixing in a Kneading Element Channel of Dual‐Speed Corotating Non‐Twin Screws Using Lagrangian Statistics Method	11
	11
Coarse‐Grained Molecular Simulation of Polymers Supported by the Use of the SAFT‐γ Mie Equation of State	10
	10
Dimensions of Crosslinked Polymers without Rings	9
Rheological Equivalent Circuit Model Using Electrochemical Impedance Analysis	8
Intramolecular Hydrogen Bonding in DIBMA Model Compounds	7
Computational Modeling of the Continuous Separation of a Molten Polymer Mixture in a Centrifugal Field	7
Masthead: Macromol. Theory Simul. 6/2021	7
Kelvin's Tetrakaidecahedron as a Wigner–Seitz Cell Found in Spherically Microphase‐Separated BCC Lattice from AB Diblock Copolymer by Monte Carlo Simulation	7
Effect of Cross‐Linked Structures on Mechanical Properties of Styrene‐Butadiene Rubber via Molecular Dynamics Simulation	7
Ring Homopolymers Prefer Crumpling into Odd‐Length Segments	6
	6
	6
Influence of Process Parameters on the Gas Phase Polymerization of Ethylene: RSM or ANN Statistical Methods?	5
Microstructural Simulations of Polymer Composites by a Viscoelastic Spring Lattice Model	5
Molecular Simulation Study on Electronic Property and Thermal Conductivity of Graphyne/Polypyrrole Composite	5
Do Entangled Polymer Chains Reptate?	5

Masthead: Macromol. Theory Simul. 4/2024	5
Effect of In‐Plane Electric Field on the Microphase Separation in Thin Films of a Symmetric ABA Triblock Copolymer	5
Emergence and Stability of Hierarchical Structures under Cylindrical Confinement	5
The z‐Average of Cross‐Linked Polymers	5
	5
	5
The Logistic Function in Glass Transition Models of Amorphous Polymers: A Theoretical Framework for Isobaric Cooling Processes	4
Molecular‐Level Insights into the Diffusion of a Hydrophobic Drug in a Disordered Block Copolymer Micelle by Molecular Dynamics Simulation	4
Understanding the Self‐Healing Mechanism of Polyurethane Elastomer Based on Hydrogen Bonding Interactions through Molecular Dynamics Simulation	4
Front Cover: Macromol. Theory Simul. 4/2024	4
Molecular Dynamics Simulation for Separation Performance of PDMS/Fluorosilane Membrane with Different Mass Ratios in Acetone–Water Mixture	4
Modeling the Interface Between Phases in Dense Polymer‐Carbon Black Nanoparticle Composites by Dielectric Spectroscopy: Where Are We Now and What are the Opportunities?	4
Dissipative Particle Dynamics Study on the Phase Region of Spatial Gradient Materials Produced by Photoinduced Isomerization	4
Quantified Phase Diagram of PCL/PDO Using the Cole–Cole Plot Analysis	4
Molecular Dynamics Simulation Study on Thermal Transport in Graphyne/Polyaniline Composite System	4
30 Years of Macromolecular Theory and Simulations	4
Kinetic Monte Carlo Tool for Kinetic Modeling of Linear Step‐Growth Polymerization: Insight into Recycling of Polyurethanes	3
Masthead: Macromol. Theory Simul. 5/2023	3
Investigation of Self‐Assembly of Symmetric and Asymmetric Peptide Bolaamphiphiles by COSMO‐RS and Atomistic Simulations and Their Interactions with POPC Bilayers	3
Issue Information: Macromol. Theory Simul. 3/2025	3
Modeling the Enthalpy Relaxation Kinetics of Glassy Polystyrene Using Different Fictive Temperatures for Different Properties	3
Accounting for Temperature Effects When Predicting Molecular Weight and Composition Distribution for Gas‐Phase Polyethylene Produced using a Multisite Catalyst	3
Deterministic and Stochastic Parameter Estimation for Polymer Reaction Kinetics I: Theory and Simple Examples	3
Masthead: Macromol. Theory Simul. 1/2022	3
Coarse‐Grained Molecular Simulation of Polymers Supported by the Use of the SAFT‐γ$\gamma$ Mie Equation of State	3
Diagnosing Parameter Estimability Problems in Polymerization Models	3
Linear and Ring Polymer Brushes: A Density Functional Theory Study	3
Numerical Study of Residual Stresses Due to External Cooling in Extruded Polymer Profiles	2
Modeling the Interface Between Phases in Dense Polymer‐Carbon Black Nanoparticle Composites by Dielectric Spectroscopy: Where Are We Now and What are the Opportunities?	2
Fraenkel Springs as an Efficient Approximation to Rods for Brownian Dynamics Simulations and Modeling of Polymer Chains	2
Investigations of Microstructures and Properties of SPEEK‐[BMIm][OTf] Ionic Liquid Composite Membrane for Fuel Cells	2
Comparison of Linear and Ring Polymers Partitioning into Pores Using Random Walks and Self‐Avoiding Walks Models	2
Coalescence of Sessile Polymer Droplets: A Molecular Dynamics Study	2
Linear Relationship between Mean‐Square Radius of Gyration and Graph Diameter, and Its Application to Network Polymers	2
	2
Efficient Computation of Single‐Chain Partition Functions in Field‐Theoretic Simulations of Polymers With Nested Tree‐Like Topologies	2
Physical Origin of Distinct Mechanical Properties of Polymer Tethered Graphene Nanosheets Reinforced Polymer Nanocomposites Revealed by Nonequilibrium Molecular Dynamics Simulations	2
The Influence of Length‐Diameter Ratio of Cellulose on Friction Characteristics of Screw Surface Investigated by EDEM Simulation	2
Masthead: Macromol. Theory Simul. 5/2021	2
Ligand‐Mediated Interaction of Nanoparticles with Lipid Membranes	2
Isolating the Effect of Crosslink Densities on Mechanical Properties of Isotactic Polypropylene Using Dissipative Particle Dynamics	2
Volumetric and Energetic Properties of Polystyrene and Polyethylene Oxide Affected by Thermal Cycling	2
Helical Microdomains with Homochirality Trapped in a Gyroid Network from Symmetric AB₁CB₂D Pentablock Quaterpolymer Melt Studied by Monte Carlo Simulation	2