OOIR: Observatory of International Research

Papers

(The TQCC of Macromolecular Theory and Simulations is 3. 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
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
Effect of Cross‐Linked Structures on Mechanical Properties of Styrene‐Butadiene Rubber via Molecular Dynamics Simulation	9
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
Predicting Polyethylene Molecular Weight and Composition Distributions Obtained Using a Multi‐Site Catalyst in a Gas‐Phase Lab‐Scale Reactor	8
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
Physical Origin of Distinct Mechanical Properties of Polymer Tethered Graphene Nanosheets Reinforced Polymer Nanocomposites Revealed by Nonequilibrium Molecular Dynamics Simulations	7
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
Molcular Weight Distribution in Di Metal Cyanide Catalyzed Polymerization 1: Fundamental Distribution for Length Dependent Propagation Constant and Segments	6
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
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
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
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
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
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