Macromolecular Theory and Simulations

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 2021-04-01 to 2025-04-01.)
ArticleCitations
Diagnosing Parameter Estimability Problems in Polymerization Models22
Master Curve for the Dimensions of Statistical Network Polymers20
Modeling and Numerical Studies of Three‐Dimensional Conically Shaped Microwells Using Non‐Uniform Photolithography17
Thiol‐Ene Polymerization of Natural Monomers: A DFT Study15
Molecular Weight Distribution in Di Metal Cyanide Catalyzed Polymerization 2: Numerical Simulation of Chain Activation/Deactivation and Diffusion Effects14
Spatial Dimension Determined Stability of Hierarchical Structures in A(BC)2B Multiblock Copolymers14
Emergence and Stability of Hierarchical Structures under Cylindrical Confinement11
Theory of Y‐ and Comb‐Shaped Polymer Brushes: The Parabolic Potential Framework11
Masthead: Macromol. Theory Simul. 5/202110
9
Masthead: Macromol. Theory Simul. 2/20229
Numerical Modeling of the Blend Morphology Evolution in Twin‐Screw Extruders8
Binary Blends of Diblock Copolymers: An Efficient Route to Complex Spherical Packing Phases8
Ligand‐Mediated Interaction of Nanoparticles with Lipid Membranes8
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Numerical Study of Residual Stresses Due to External Cooling in Extruded Polymer Profiles8
Masthead: Macromol. Theory Simul. 2/20248
Front Cover: Macromol. Theory Simul. 4/20218
Quantitative Structure‐Property Relations for Polyester Materials via Statistical Learning7
Copolymer Randomization by End‐Group Interchain Exchange Reactions7
Modeling the Interface Between Phases in Dense Polymer‐Carbon Black Nanoparticle Composites by Dielectric Spectroscopy: Where Are We Now and What are the Opportunities?7
Dimerization of Polyglutamine within the PRIME20 Model using Stochastic Approximation Monte Carlo7
Effect of In‐Plane Electric Field on the Microphase Separation in Thin Films of a Symmetric ABA Triblock Copolymer6
The z‐Average of Cross‐Linked Polymers6
Molecular Simulation Study on Electronic Property and Thermal Conductivity of Graphyne/Polypyrrole Composite5
Molecular Dynamics Simulation for Selecting Proportion of G2/CIIR Composite with Optimal Damping Properties5
Linear Relationship between Mean‐Square Radius of Gyration and Graph Diameter, and Its Application to Network Polymers5
Do Entangled Polymer Chains Reptate?5
Understanding the Self‐Healing Mechanism of Polyurethane Elastomer Based on Hydrogen Bonding Interactions through Molecular Dynamics Simulation5
The Logistic Function in Glass Transition Models of Amorphous Polymers: A Theoretical Framework for Isobaric Cooling Processes5
Numerical Modeling and Simulation of the Nonisothermal Double Quench Phase Separation Process for the Production of Polymeric Membranes Using Polystyrene‐Cyclohexanol Polymer Solution5
Simulation of Polymer Melt Injection Molding Filling Flow Based on an Improved SPH Method with Modified Low‐Dissipation Riemann Solver5
Investigation of Self‐Assembly of Symmetric and Asymmetric Peptide Bolaamphiphiles by COSMO‐RS and Atomistic Simulations and Their Interactions with POPC Bilayers5
Numerical Modeling of the Blend Morphology Evolution in Twin‐Screw Extruders5
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Potential of Mean Force of Short‐Chain Surface Adsorption using Non‐Uniform Sampling Windows for Optimal Computational Efficiency4
Molcular Weight Distribution in Di Metal Cyanide Catalyzed Polymerization 1: Fundamental Distribution for Length Dependent Propagation Constant and Segments4
Numerical Simulation on Chain Dynamic of Polymer Solution in Microchannels: A Dissipative Particle Dynamics Study4
Three‐Dimensional Finite Element Modeling of a Viscous Fluid Flowing through an External Gear Pump4
Comment on Copolymer Randomization by End‐Group Interchain Exchange Reactions4
Isolating the Effect of Crosslink Densities on Mechanical Properties of Isotactic Polypropylene Using Dissipative Particle Dynamics4
The Influence of Length‐Diameter Ratio of Cellulose on Friction Characteristics of Screw Surface Investigated by EDEM Simulation4
4
Microstructural Simulations of Polymer Composites by a Viscoelastic Spring Lattice Model4
Quantified Phase Diagram of PCL/PDO Using the Cole–Cole Plot Analysis4
Model Simulation of Creep and Thermal Ratcheting of Engineering Polymers4
Coalescence of Sessile Polymer Droplets: A Molecular Dynamics Study3
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On the Effective Lifetime of Reversible Bonds in Transient Networks3
Improvement of the Mathematical Model for Quality Assurance in the Determination of Kinetic Parameters of Thermal Degradation of Polypropylene Through Thermogravimetric Analysis3
Potential of Mean Force of Short‐Chain Surface Adsorption using Non‐Uniform Sampling Windows for Optimal Computational Efficiency3
The Logistic Function in Glass Transition Models of Amorphous Polymers: A Theoretical Framework for Isobaric Cooling Processes3
Front Cover: Macromol. Theory Simul. 6/20233
Conformational Effects of Mutations and Spherical Confinement in Small Peptides through Hybrid Multi‐Population Genetic Algorithms2
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Masthead: Macromol. Theory Simul. 2/20232
Simulation on Critical Frequency of Polymer in Electrostrictive Properties2
A Study on How Conformation Entropy of Attached Macromolecules Drives Polymeric Collapse and Protein Folding2
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Masthead: Macromol. Theory Simul. 1/20242
Microscopic Carriers of Plasticity in Glassy Polystyrene2
Improving Mixing by Changing Topology Through Intermeshed Perturbation Rings in A Co‐Rotating Non‐Twin Screw Channel2
A Theoretical Investigation of the Electrical and Dielectric Properties of PDMS‐CNT2
Dissipative Particle Dynamics Study on the Phase Region of Spatial Gradient Materials Produced by Photoinduced Isomerization2
Atomistic Modeling of Mechanical Properties and Creep Behavior of Graphene Oxide Reinforced Natural Rubber Composites2
Volumetric and Energetic Properties of Polystyrene and Polyethylene Oxide Affected by Thermal Cycling2
Investigations of Microstructures and Properties of SPEEK‐[BMIm][OTf] Ionic Liquid Composite Membrane for Fuel Cells2
Masthead: Macromol. Theory Simul. 3/20212
Issue Information: Macromol. Theory Simul. 1/20252
Compositional Distribution of Binary Living Copolymers and Their End Sequences2
Front Cover: Macromol. Theory Simul. 4/20242
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