OOIR: Observatory of International Research

Papers

(The median citation count of Macromolecular Theory and Simulations is 0. 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 2020-11-01 to 2024-11-01.)

Article	Citations
Translating Simulated Chain Length and Molar Mass Distributions in Chain‐Growth Polymerization for Experimental Comparison and Mechanistic Insight	20
NNI‐SMOTE‐XGBoost: A Novel Small Sample Analysis Method for Properties Prediction of Polymer Materials	17
Mechanical and Damping Properties Analyses of Small Molecular Modifiers/Nitrile‐Butadiene Rubber Composite: Molecular Dynamics Simulation	16
Binary Blends of Diblock Copolymers: An Effective Route to Novel Bicontinuous Phases	15
Binary Blends of Diblock Copolymers: An Efficient Route to Complex Spherical Packing Phases	14
Stochastic Modeling of Poly(acrylate) Distributions Obtained by Radical Polymerization under High‐Temperature Semi‐Batch Starved‐Feed Conditions: Investigation of Model Predictions versus Experimental	12
Translating Simulated Chain Length and Molar Mass Distributions in Chain‐Growth Polymerization for Experimental Comparison and Mechanistic Insight	12
Simulation of Polymer Melt Injection Molding Filling Flow Based on an Improved SPH Method with Modified Low‐Dissipation Riemann Solver	11
Effect of Cross‐Linked Structures on Mechanical Properties of Styrene‐Butadiene Rubber via Molecular Dynamics Simulation	9
Exploiting (Multicomponent) Semibatch and Jacket Temperature Procedures to Safely Tune Molecular Properties for Solution Free Radical Polymerization of n‐Butyl Acrylate	9
A Comparative Assessment of Human Serum Proteins Interactions with Hemodialysis Clinical Membranes using Molecular Dynamics Simulation	9
Predicting Polyethylene Molecular Weight and Composition Distributions Obtained Using a Multi‐Site Catalyst in a Gas‐Phase Lab‐Scale Reactor	8
Prediction of the Oligomer Distribution after Degradation of (Co)Polymers with Inserted Break Points	8
Polymer Vesicles in a Nanochannel under Flow Fields: A DPD Simulation Study	8
Coarse‐Grained Molecular Simulation of Polymers Supported by the Use of the SAFT‐γ$\gamma$ Mie Equation of State	8
Piston Compression of Semiflexible Ring Polymers in Channels	8
Dimensions of Crosslinked Polymers without Rings	8
Physical Origin of Distinct Mechanical Properties of Polymer Tethered Graphene Nanosheets Reinforced Polymer Nanocomposites Revealed by Nonequilibrium Molecular Dynamics Simulations	7
Molecular Weight Distribution in Di Metal Cyanide Catalyzed Polymerization 2: Numerical Simulation of Chain Activation/Deactivation and Diffusion Effects	7
Simple Model for the Spreading of Inks in Bioprinting—Revealing Relevant Scaling Laws—Part I Theory	7
Molcular Weight Distribution in Di Metal Cyanide Catalyzed Polymerization 1: Fundamental Distribution for Length Dependent Propagation Constant and Segments	6
Kinetic Monte Carlo Simulations as a Tool for Unraveling the Impact of Solvent and Temperature on Polymer Topology for Self‐Initiated Butyl Acrylate Radical Polymerizations at High Temperatures	6
Modeling Study of Propane/Propylene Membrane Separation Using CFD Method	6
Self‐Assembly of Nonfrustrated ABCBA Linear Pentablock Terpolymers	6
Hugoniostat and Direct Shock Simulations in cis‐1,4‐Polybutadiene Melts	5

Kinetic Monte Carlo Tool for Kinetic Modeling of Linear Step‐Growth Polymerization: Insight into Recycling of Polyurethanes	5
Predicting Multi‐Component Phase Equilibria of Polymers using Approximations to Flory–Huggins Theory	5
On the Effective Lifetime of Reversible Bonds in Transient Networks	5
The Influence of Microstructure on Sound Absorption of Polyurethane Foams through Numerical Simulation	5
Dimensions of Network Polymers: Universal Relationship for the Ratio between Mean‐Square Radius of Gyration and Graph Diameter	5
Effect of Initiator Structure on Thiol‐Ene Polymerization: A DFT Study	5
Molecular Simulation and Experimental Study on the Damping and Aging Properties of 4010NA/Hydrogenated Nitrile Butadiene/Nitrile Butadiene Rubber Composites	5
Study on the Thermal Stability of Urea‐Formaldehyde Resin Microcapsules with Nanosilica Incorporation by Molecular Dynamics Simulation and Experiments	5
Fraenkel Springs as an Efficient Approximation to Rods for Brownian Dynamics Simulations and Modeling of Polymer Chains	5
Deterministic and Stochastic Parameter Estimation for Polymer Reaction Kinetics I: Theory and Simple Examples	5
On the Possibility of Different Reactivity of Growing Radicals in Controlled and Free Radical Polymerizations. The Concept of the Reaction Cage in Controlled Radical Polymerization	4
Molecular Weight Distribution in Ring‐Opening Polymerization of Propylene Oxide Catalyzed by Double Metal Complex: A Model Simulation	4
Coalescence of Sessile Polymer Droplets: A Molecular Dynamics Study	4
Dynamics Responses of Graphene Nanoplatelets‐Reinforced Polydimethylsiloxane Nanocomposites: A Molecular Dynamics Study	4
Refining Reactivity Ratios in the Copolymerization of Styrene and Methyl Methacrylate by EasySpin/MATLAB Simulations and Electron Paramagnetic Resonance Spectroscopy	4
Atomistic MD Simulations of n‐Alkanes in a Phospholipid Bilayer: CHARMM36 versus Slipids	4
Linear Relationship between Mean‐Square Radius of Gyration and Graph Diameter, and Its Application to Network Polymers	4
Toward Olefin Multiblock Copolymers with Tailored Properties: A Molecular Perspective	4
Dimensions of Network Polymers	4
Mesoscale Simulation on the Hydrated Morphologies of SPEEK Membrane	4
Influence of Process Parameters on the Gas Phase Polymerization of Ethylene: RSM or ANN Statistical Methods?	4
Stochastic Resonance of a Confined Flexible Polymer	3
Modeling Local Oscillatory Shear Dynamics of Functionalized Polymer Grafted Nanoparticles	3
Compositional Distribution of Binary Living Copolymers and Their End Sequences	3
Molecular Simulation Study on Electronic Property and Thermal Conductivity of Graphyne/Polypyrrole Composite	3
Modeling and Numerical Studies of Three‐Dimensional Conically Shaped Microwells Using Non‐Uniform Photolithography	3
Step‐Growth Polymerized Systems of Type “A1+A2+A3”: A Method to Calculate the Bivariate (Molecular Size) × (Path Length) Distribution	3
Accounting for Temperature Effects When Predicting Molecular Weight and Composition Distribution for Gas‐Phase Polyethylene Produced using a Multisite Catalyst	3
Mathematical Modeling of Free Radical Solution Terpolymerization Reactions in a Batch and Continuous Flow Stirred Tank Reactors	3
Volumetric and Energetic Properties of Polystyrene and Polyethylene Oxide Affected by Thermal Cycling	3
Diagnosing Parameter Estimability Problems in Polymerization Models	3
Reduced Plastic Dilatancy in Polymer Glasses	3
Copolymerization Reactivity Ratio Inference: Determining Confidence Contours in Parameter Space via a Bayesian Hierarchical Approach	3
Numerical Analysis of the Blade Coating Process Using Non‐Newtonian Nanofluid with Magnetohydrodynamic (MHD) and Slip Effects	3
Effect of Structure and Hydration Level on Water Diffusion in Chitosan Membranes	3
Molecular‐Level Insights into the Diffusion of a Hydrophobic Drug in a Disordered Block Copolymer Micelle by Molecular Dynamics Simulation	3
Master Curve for the Dimensions of Statistical Network Polymers	3
Numerical Simulations of Gas Sorption Experiments in Polymers: Influence of Aspect Ratio and Pressure Increase Rate on the Determination of Diffusion Coefficient	2
Molecular Simulation and Experimental Study on the Damping and Aging Properties of 4010NA/Hydrogenated Nitrile Butadiene/Nitrile Butadiene Rubber Composites	2
Helical Microdomains with Homochirality Trapped in a Gyroid Network from Symmetric AB₁CB₂D Pentablock Quaterpolymer Melt Studied by Monte Carlo Simulation	2
Atomistic Modeling of Mechanical Properties and Creep Behavior of Graphene Oxide Reinforced Natural Rubber Composites	2
Spatial Dimension Determined Stability of Hierarchical Structures in A(BC)₂B Multiblock Copolymers	2
Relationship between Branched Structure and Viscoelastic Properties of Highly Branched Polyethylene Derived by Monte Carlo Molecular Simulation and the BoB‐Rheology Simulation Methods	2
Polyimide/Silica Nanocomposites with Enhanced Tensile Strength: Size Effects and Covalently Bonded Interface	2
Thermal Simulation and Warping Deformation Experimental Study of PEEK in Material Extrusion	2
Parallel Hybrid Simulations of Block Copolymer Nanocomposites using Coarray Fortran	2
Molecular Dynamics Simulation Study on Thermal Transport in Graphyne/Polyaniline Composite System	2
Fully Atomistic Molecular Dynamics Simulation of the Structure and Morphology of Small‐Molecular Additives in Rubber Matrices	2
Thermal Simulation and Warping Deformation Experimental Study of PEEK in Material Extrusion	2
Effects of Primary Structure of Reactive Polymers on Network Structure and Mechanical Properties of Gels	2

Random Branching and Cross‐linking of Polymer Chains, Analytical Functions for the Bivariate Molecular Weight Distributions	2
A Coarse‐Grained Model for cis‐Polyisoprene: Thermal Expansion and Glass Transition Temperature	2
A Comprehensive Monte Carlo Model of the Grafting of Maleic Anhydride onto Polypropylene with Experimental Validation	2
Controllable Power‐Law Distribution in Free‐Radical Vinyl/Divinyl Copolymerization by Using a Continuous Stirred Tank Reactor	2
Microscopic Carriers of Plasticity in Glassy Polystyrene	2
Understanding the Self‐Healing Mechanism of Polyurethane Elastomer Based on Hydrogen Bonding Interactions through Molecular Dynamics Simulation	2
End‐Pulled Translocation of a Star Polymer Out of a Confining Cylindrical Cavity	2
Linear and Ring Polymer Brushes: A Density Functional Theory Study	2
Deterministic and Stochastic Parameter Estimation for Polymer Reaction Kinetics I: Theory and Simple Examples	1
Monte Carlo Simulation of Long Hard‐Sphere Polymer Chains in Two to Five Dimensions	1
A Multiscale Approach for Estimating Permeability and Migration of Large Permeants through Poly(Phenylene Ether)	1
Investigation of Self‐Assembly of Symmetric and Asymmetric Peptide Bolaamphiphiles by COSMO‐RS and Atomistic Simulations and Their Interactions with POPC Bilayers	1
Isolating the Effect of Crosslink Densities on Mechanical Properties of Isotactic Polypropylene Using Dissipative Particle Dynamics	1
Thiol‐Ene Polymerization of Natural Monomers: A DFT Study	1
The Influence of Microstructure on Sound Absorption of Polyurethane Foams through Numerical Simulation	1
Mesoscopic Simulation of Centrifugal Melt Electrospinning of PPESK	1
Clarifying the Effect of Drafting Conditions on Structure and Properties of Polyimide Fibers at Molecular Dynamic Level	1
A Molecular Dynamics Study of the Mechanical Properties of Ionic Copolymers during Tension–Recovery Deformation	1
Understanding the Self‐Healing Mechanism of Polyurethane Elastomer Based on Hydrogen Bonding Interactions through Molecular Dynamics Simulation	1
Model Simulation of Creep and Thermal Ratcheting of Engineering Polymers	1
Dimerization of Polyglutamine within the PRIME20 Model using Stochastic Approximation Monte Carlo	1
Phase Behavior of Partially Charged Polyelectrolyte Solutions with Salt: A Theoretical Study	1
Numerical Modeling of the Blend Morphology Evolution in Twin‐Screw Extruders	1
Effectiveness of DPD Simulations to Predict the Dynamics of Polymer Chains in Solutions at Equilibrium and Steady Shear Flows	1
Formation of Ordered Patterns in Electroresponsive Polymer Ionic Liquid Blends	1
Size and Shape Characteristics of Polystyrene and Poly(ethylene oxide) Star Polymer Melts Studied By Atomistic Simulations	1
Intramolecular Hydrogen Bonding in DIBMA Model Compounds	1
Coarse‐Grained Molecular Simulation of Polymers Supported by the Use of the SAFT‐γ Mie Equation of State	1
Retrosynthetic and Synthetic Reaction Prediction Model Based on Sequence‐to‐Sequence with Attention for Polymer Designs	1
Three‐Dimensional Finite Element Modeling of a Viscous Fluid Flowing through an External Gear Pump	1
The Presence of a Wall Enhances the Probability for Ring‐Closing Metathesis: Insights from Classical Polymer Theory and Atomistic Simulations	1
Molecular Dynamics Simulation for Selecting Proportion of G2/CIIR Composite with Optimal Damping Properties	1
Numerical Study of Residual Stresses Due to External Cooling in Extruded Polymer Profiles	1
Effects of Primary Structure of Reactive Polymers on Network Structure and Mechanical Properties of Gels	1
Modeling the Enthalpy Relaxation Kinetics of Glassy Polystyrene Using Different Fictive Temperatures for Different Properties	1
Effect of Highly Crosslinked Domains on the Dimensions of Network Polymers	1
Ring Homopolymers Prefer Crumpling into Odd‐Length Segments	0
Comparison of Linear and Ring Polymers Partitioning into Pores Using Random Walks and Self‐Avoiding Walks Models	0
Microstructural Simulations of Polymer Composites by a Viscoelastic Spring Lattice Model	0
Mechanical Effect Produced by Photo‐Switchable Reactions: Insights from Molecular Simulations	0
Toward a Better Understanding of Activation Volume and Dynamic Decoupling of Glass‐Forming Liquids under Compression	0
Quantitative Structure‐Property Relations for Polyester Materials via Statistical Learning	0
Masthead: Macromol. Theory Simul. 6/2021	0
Freely Suspended Semiflexible Chains in a Strong Aligning Field: Simple Closed‐Form Solutions for the Small‐Angle Approximation	0
Modeling the Interface Between Phases in Dense Polymer‐Carbon Black Nanoparticle Composites by Dielectric Spectroscopy: Where Are We Now and What are the Opportunities?	0
Secondary Structure Formation in Hybrid Synthetic/Peptide Polymers: Insights from Molecular Dynamics Simulations	0
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Masthead: Macromol. Theory Simul. 4/2022	0
Masthead: Macromol. Theory Simul. 3/2022	0
Molecular Dynamics Simulation for Separation Performance of PDMS/Fluorosilane Membrane with Different Mass Ratios in Acetone–Water Mixture	0
Theory of Y‐ and Comb‐Shaped Polymer Brushes: The Parabolic Potential Framework	0
Masthead: Macromol. Theory Simul. 6/2020	0
Investigating the Effect of Rheological Parameter Ratios on the Mixing Properties of TPU Blends	0
Potential of Mean Force of Short‐Chain Surface Adsorption using Non‐Uniform Sampling Windows for Optimal Computational Efficiency	0
Masthead: Macromol. Theory Simul. 2/2024	0
Influence of Specific Structure on the Dielectric and Thermal Performance of Bulk Polymers: Atomistic Molecular Dynamics Simulations of XNBR	0
Masthead: Macromol. Theory Simul. 6/2023	0
A Theoretical Investigation of the Electrical and Dielectric Properties of PDMS‐CNT	0
Masthead: Macromol. Theory Simul. 2/2022	0
Heat Transfer Analysis of the Blade Coating Process Using Oldroyd 4‐Constant Nanofluid Model With Non‐Linear Slip and Magnetohydrodynamics (MHD) Effects	0
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Front Cover: Macromol. Theory Simul. 4/2024	0
Potential of Phenylalanine‐, Tryptophan‐, and Tyrosine‐MOF‐5 Composites for Selective Carbon Dioxide and Methane Adsorption	0
Effect of Topology on the Collapse Transition and the Instantaneous Shape of a Model Heteropolymer	0
Distributions	0
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Combining ¹³C‐NMR Triad Sequence Data with Joint Molecular Weight and Composition Data to Estimate Parameters in a Gas‐Phase Polyethylene Reactor Model	0
An Algorithm for Computing Entanglements in an Ensemble of Linear Polymers	0
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Isolating the Effect of Crosslink Densities on Mechanical Properties of Isotactic Polypropylene Using Dissipative Particle Dynamics	0
Diffusing Diffusivityin Dynamics of Unentangled Polymer Melts	0
Masthead: Macromol. Theory Simul. 4/2023	0
Cylindrical Super‐Lattice Structures with Three‐Contrasts from Pentablock Binary Blends Studied by Monte Carlo Simulation	0
Potential of Mean Force of Short‐Chain Surface Adsorption using Non‐Uniform Sampling Windows for Optimal Computational Efficiency	0
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Step‐Growth Polymerized Systems of General Type “AfiBgi”: A Method to Calculate the Bivariate (Molecular Size) × (Path Length) Distribution	0
Masthead: Macromol. Theory Simul. 3/2023	0
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Complexation of a Polyelectrolyte Brush with Oppositely Charged AB Diblock Copolymers: The Zipper Brushes	0
Marginal Distributions at the Tip of a Grafted Stiff Polymer: Analytical and Monte Carlo Investigations	0

Do Entangled Polymer Chains Reptate?	0
Effect of Hydrolyzed Polyacrylamide on the Emulsion Stability by Multiple Light Scattering and Molecular Dynamics Simulation	0
Parallel Hybrid Simulations of Block Copolymer Nanocomposites using Coarray Fortran	0
Front Cover: Macromol. Theory Simul. 4/2021	0
Lignin‐Based Multilamellar Aggregates for Removing Ofloxacin Antibiotic: A Dissipative Particle Dynamics Simulation Study	0
Brownian Dynamics Investigations of the Scattering Functions of Ideal and Excluded Volume Linear Polymers in Higher Dimensions	0
The z‐Average of Cross‐Linked Polymers	0
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Effect of In‐Plane Electric Field on the Microphase Separation in Thin Films of a Symmetric ABA Triblock Copolymer	0
Masthead: Macromol. Theory Simul. 6/2022	0
Step‐Growth Polymerized Systems of type “A3 + A1”: A Method to Calculate the Bivariate (Molecular size) × (Square Radius of Gyration) Number Distribution	0
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Masthead: Macromol. Theory Simul. 5/2021	0
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Rheological Equivalent Circuit Model Using Electrochemical Impedance Analysis	0
Conformational Effects of Mutations and Spherical Confinement in Small Peptides through Hybrid Multi‐Population Genetic Algorithms	0
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Helical Microdomains with Homochirality Trapped in a Gyroid Network from Symmetric AB₁CB₂D Pentablock Quaterpolymer Melt Studied by Monte Carlo Simulation	0
Masthead: Macromol. Theory Simul. 1/2022	0
Dissipative Particle Dynamics Study on the Phase Region of Spatial Gradient Materials Produced by Photoinduced Isomerization	0
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Swelling Behaviors of Natural Rubber/Solvent Systems Based on the Extended Modified Double Lattice Model	0
Kelvin's Tetrakaidecahedron as a Wigner–Seitz Cell Found in Spherically Microphase‐Separated BCC Lattice from AB Diblock Copolymer by Monte Carlo Simulation	0
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Masthead: Macromol. Theory Simul. 5/2023	0
Modeling the Interface Between Phases in Dense Polymer‐Carbon Black Nanoparticle Composites by Dielectric Spectroscopy: Where Are We Now and What are the Opportunities?	0
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Masthead: Macromol. Theory Simul. 2/2023	0
Emergence and Stability of Hierarchical Structures under Cylindrical Confinement	0
The Importance of the Knowledge of Errors in the Measurements in the Determination of Copolymer Reactivity Ratios from Composition Data	0
Masthead: Macromol. Theory Simul. 2/2021	0
Improvement of the Mathematical Model for Quality Assurance in the Determination of Kinetic Parameters of Thermal Degradation of Polypropylene Through Thermogravimetric Analysis	0
Scaling Behavior and Structure–Property Relationships of Multifunctional Ternary‐Hydrogels Based on N‐Alkyl Methacrylate Esters: Property Tunability through Versatile Synthesis	0
Morphological Transitions of Block Copolymer Micelles: Implications for Mesoporous Materials Ordering	0
Percolation in Polydisperse Polymer Systems: A Computer Simulation Study	0
Masthead: Macromol. Theory Simul. 1/2024	0
Topological Characteristics of Chain Molecules with Branching and Molar‐Mass Distributions	0
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Influence of Specific Structure on the Dielectric and Thermal Performance of Bulk Polymers: Atomistic Molecular Dynamics Simulations of XNBR	0
Numerical Characterization of Mixing in a Kneading Element Channel of Dual‐Speed Corotating Non‐Twin Screws Using Lagrangian Statistics Method	0
Numerical Modeling and Simulation of the Nonisothermal Double Quench Phase Separation Process for the Production of Polymeric Membranes Using Polystyrene‐Cyclohexanol Polymer Solution	0
Time–Temperature‐Transformation (TTT) Cure Diagram of an Epoxy–Amine System	0
New Leadership, New Layout	0
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Masthead: Macromol. Theory Simul. 4/2024	0
Masthead: Macromol. Theory Simul. 1/2021	0
Masthead: Macromol. Theory Simul. 4/2021	0
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Emergence and Stability of Hierarchical Structures under Cylindrical Confinement	0
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Masthead: Macromol. Theory Simul. 5/2024	0
The Logistic Function in Glass Transition Models of Amorphous Polymers: A Theoretical Framework for Isobaric Cooling Processes	0
Ligand‐Mediated Interaction of Nanoparticles with Lipid Membranes	0
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Simulation on Critical Frequency of Polymer in Electrostrictive Properties	0
Numerical Modeling of the Blend Morphology Evolution in Twin‐Screw Extruders	0
An Alternative Explanation of the Microscopic Dynamics of Cyclic Polymers	0
Single‐Step Kinetic Predictions Based on a Constructed Isoconversional State Diagram	0
A Study on How Conformation Entropy of Attached Macromolecules Drives Polymeric Collapse and Protein Folding	0
Investigating the Effect of Rheological Parameter Ratios on the Mixing Properties of TPU Blends	0
Processing Properties and Thermal Stability of Poly(vinyl chloride‐co‐vinyl acetate) by Experiments and Molecular Dynamics Simulations	0
Masthead: Macromol. Theory Simul. 5/2022	0
Improving Mixing by Changing Topology Through Intermeshed Perturbation Rings in A Co‐Rotating Non‐Twin Screw Channel	0
Kelvin's Tetrakaidecahedron as a Wigner–Seitz Cell Found in Spherically Microphase‐Separated BCC Lattice from AB Diblock Copolymer by Monte Carlo Simulation	0
Structure and Dynamics of Ions in a Poly(ethylene oxide) Matrix Near a Graphite Surface	0
30 Years of Macromolecular Theory and Simulations	0
Masthead: Macromol. Theory Simul. 3/2021	0
Numerical Characterization of Mixing in a Kneading Element Channel of Dual‐Speed Corotating Non‐Twin Screws Using Lagrangian Statistics Method	0
Improving Mixing by Changing Topology Through Intermeshed Perturbation Rings in A Co‐Rotating Non‐Twin Screw Channel	0
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Front Cover: Macromol. Theory Simul. 6/2023	0
Masthead: Macromol. Theory Simul. 3/2024	0
Role of Cyclic Ketene Dithioacetals in Free Radical Polymerization of Vinyl Chloride	0
Masthead: Macromol. Theory Simul. 1/2023	0
Rouse Mode Analysis of Relaxation in Polymer Blends	0