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 2021-03-01 to 2025-03-01.)
ArticleCitations
Copolymer Randomization by End‐Group Interchain Exchange Reactions20
Thiol‐Ene Polymerization of Natural Monomers: A DFT Study17
Emergence and Stability of Hierarchical Structures under Cylindrical Confinement16
Theory of Y‐ and Comb‐Shaped Polymer Brushes: The Parabolic Potential Framework15
Masthead: Macromol. Theory Simul. 5/202114
Masthead: Macromol. Theory Simul. 2/202212
11
Numerical Study of Residual Stresses Due to External Cooling in Extruded Polymer Profiles11
Modeling and Numerical Studies of Three‐Dimensional Conically Shaped Microwells Using Non‐Uniform Photolithography9
Binary Blends of Diblock Copolymers: An Efficient Route to Complex Spherical Packing Phases9
Front Cover: Macromol. Theory Simul. 4/20218
Spatial Dimension Determined Stability of Hierarchical Structures in A(BC)2B Multiblock Copolymers8
8
Molecular Weight Distribution in Di Metal Cyanide Catalyzed Polymerization 2: Numerical Simulation of Chain Activation/Deactivation and Diffusion Effects8
Thermal Simulation and Warping Deformation Experimental Study of PEEK in Material Extrusion8
Quantitative Structure‐Property Relations for Polyester Materials via Statistical Learning7
Numerical Modeling of the Blend Morphology Evolution in Twin‐Screw Extruders7
Ligand‐Mediated Interaction of Nanoparticles with Lipid Membranes7
Masthead: Macromol. Theory Simul. 2/20247
Phase Behavior of Partially Charged Polyelectrolyte Solutions with Salt: A Theoretical Study6
The z‐Average of Cross‐Linked Polymers6
Dimerization of Polyglutamine within the PRIME20 Model using Stochastic Approximation Monte Carlo6
Modeling the Interface Between Phases in Dense Polymer‐Carbon Black Nanoparticle Composites by Dielectric Spectroscopy: Where Are We Now and What are the Opportunities?6
Understanding the Self‐Healing Mechanism of Polyurethane Elastomer Based on Hydrogen Bonding Interactions through Molecular Dynamics Simulation5
Linear Relationship between Mean‐Square Radius of Gyration and Graph Diameter, and Its Application to Network Polymers5
Master Curve for the Dimensions of Statistical Network Polymers5
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
The Logistic Function in Glass Transition Models of Amorphous Polymers: A Theoretical Framework for Isobaric Cooling Processes5
Molecular Dynamics Simulation for Selecting Proportion of G2/CIIR Composite with Optimal Damping Properties5
Effect of In‐Plane Electric Field on the Microphase Separation in Thin Films of a Symmetric ABA Triblock Copolymer5
Diagnosing Parameter Estimability Problems in Polymerization Models5
Molecular Simulation Study on Electronic Property and Thermal Conductivity of Graphyne/Polypyrrole Composite4
Do Entangled Polymer Chains Reptate?4
4
Masthead: Macromol. Theory Simul. 1/20244
Numerical Modeling of the Blend Morphology Evolution in Twin‐Screw Extruders4
Numerical Modeling and Simulation of the Nonisothermal Double Quench Phase Separation Process for the Production of Polymeric Membranes Using Polystyrene‐Cyclohexanol Polymer Solution4
Three‐Dimensional Finite Element Modeling of a Viscous Fluid Flowing through an External Gear Pump4
Numerical Simulation on Chain Dynamic of Polymer Solution in Microchannels: A Dissipative Particle Dynamics Study4
Microstructural Simulations of Polymer Composites by a Viscoelastic Spring Lattice Model4
4
Molcular Weight Distribution in Di Metal Cyanide Catalyzed Polymerization 1: Fundamental Distribution for Length Dependent Propagation Constant and Segments3
Potential of Mean Force of Short‐Chain Surface Adsorption using Non‐Uniform Sampling Windows for Optimal Computational Efficiency3
On the Effective Lifetime of Reversible Bonds in Transient Networks3
Isolating the Effect of Crosslink Densities on Mechanical Properties of Isotactic Polypropylene Using Dissipative Particle Dynamics3
Coalescence of Sessile Polymer Droplets: A Molecular Dynamics Study3
Potential of Mean Force of Short‐Chain Surface Adsorption using Non‐Uniform Sampling Windows for Optimal Computational Efficiency3
3
Model Simulation of Creep and Thermal Ratcheting of Engineering Polymers3
The Logistic Function in Glass Transition Models of Amorphous Polymers: A Theoretical Framework for Isobaric Cooling Processes3
Front Cover: Macromol. Theory Simul. 6/20233
3
Improvement of the Mathematical Model for Quality Assurance in the Determination of Kinetic Parameters of Thermal Degradation of Polypropylene Through Thermogravimetric Analysis3
Compositional Distribution of Binary Living Copolymers and Their End Sequences2
Masthead: Macromol. Theory Simul. 2/20232
Simulation on Critical Frequency of Polymer in Electrostrictive Properties2
A Theoretical Investigation of the Electrical and Dielectric Properties of PDMS‐CNT2
Front Cover: Macromol. Theory Simul. 4/20242
Conformational Effects of Mutations and Spherical Confinement in Small Peptides through Hybrid Multi‐Population Genetic Algorithms2
Comment on Copolymer Randomization by End‐Group Interchain Exchange Reactions2
Microscopic Carriers of Plasticity in Glassy Polystyrene2
Improving Mixing by Changing Topology Through Intermeshed Perturbation Rings in A Co‐Rotating Non‐Twin Screw Channel2
Investigations of Microstructures and Properties of SPEEK‐[BMIm][OTf] Ionic Liquid Composite Membrane for Fuel Cells2
Dissipative Particle Dynamics Study on the Phase Region of Spatial Gradient Materials Produced by Photoinduced Isomerization2
2
Fully Atomistic Molecular Dynamics Simulation of the Structure and Morphology of Small‐Molecular Additives in Rubber Matrices2
Molecular‐Level Insights into the Diffusion of a Hydrophobic Drug in a Disordered Block Copolymer Micelle by Molecular Dynamics Simulation2
Masthead: Macromol. Theory Simul. 3/20212
Issue Information: Macromol. Theory Simul. 1/20252
Translating Simulated Chain Length and Molar Mass Distributions in Chain‐Growth Polymerization for Experimental Comparison and Mechanistic Insight2
A Study on How Conformation Entropy of Attached Macromolecules Drives Polymeric Collapse and Protein Folding2
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
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