Macromolecular Theory and Simulations

Most Accessed 04/2025

• Sung Jin Pai, Eung Jun Kang, Won Min Ahn, Jae Sung Kim, Young Chan Bae, Ji Won Kwon, Jeong Seok Oh
  Swelling Behaviors of Natural Rubber/Solvent Systems Based on the Extended Modified Double Lattice Model [Research Article]
  Macromol. Theory Simul. 2024, vol. 33, eLoc. 2400015
• Hwan Woo Choi, Sung Jun Lee, Ye Jin Son, Zheng Min Huang, Young Seok Song
  Quantified Phase Diagram of PCL/PDO Using the Cole-Cole Plot Analysis [Research Article]
  Macromol. Theory Simul. 2025, eLoc. 2500011
• V. Medvid, H. Steiner, C. Irrenfried, M. Feuchter, G. Brenn
  Computational Modeling of the Continuous Separation of a Molten Polymer Mixture in a Centrifugal Field [Research Article]
  Macromol. Theory Simul. 2025, eLoc. 2400109
• Stijn H. M. van Leuken, Rolf A. T. M. van Benthem, Remco Tuinier, Mark Vis
  Predicting Multi-Component Phase Equilibria of Polymers using Approximations to Flory-Huggins Theory [Research Article]
  Macromol. Theory Simul. 2023, vol. 32, eLoc. 2300001
• Hwan Woo Choi, Young Seok Song
  Rheological Equivalent Circuit Model Using Electrochemical Impedance Analysis [Research Article]
  Macromol. Theory Simul. 2025, vol. 34, eLoc. 2400069
• Yinfeng Xia, Takushi Saito, Tatsuya Kawaguchi
  Experimental Study on Polymer-Polymer Interfacial Thermal Resistance [Research Article]
  Macromol. Theory Simul. 2025, vol. 34, eLoc. 2400088
• Lizong Dai, Birong Zeng, Guorong Chen, Conghui Yuan, Hongchao Wang, Chaohua Peng, Junwen Huang, Yingzhu Wang, Weiang Luo
  Simplification of Hyperelastic Constitutive Model and Finite Element Analysis of Thermoplastic Polyurethane Elastomers [Full Paper]
  Macromol. Theory Simul. 2020, vol. 29, eLoc. 2000009
• Ivan Fortelný, Josef Jůza
  Theories of the Effects of Copolymer Addition on the Interfacial Tension between Polymer Blend Components: A Review [Review]
  Macromol. Theory Simul. 2025, eLoc. 2400105
• Benoit Minisini, Armand Soldera
  Volumetric and Energetic Properties of Polystyrene and Polyethylene Oxide Affected by Thermal Cycling [Research Article]
  Macromol. Theory Simul. 2023, vol. 32, eLoc. 2300008
• Yoshitake Suganuma, James A. Elliott
  Isolating the Effect of Crosslink Densities on Mechanical Properties of Isotactic Polypropylene Using Dissipative Particle Dynamics [Research Article]
  Macromol. Theory Simul. 2023, vol. 32, eLoc. 2300014
• Dimitris S. Achilias
  A Review of Modeling of Diffusion Controlled Polymerization Reactions [Review]
  Macromol. Theory Simul. 2007, vol. 16, no. 4, p. 319
• Maziar Fayaz-Torshizi, Erich A. Müller
  Coarse-Grained Molecular Simulation of Polymers Supported by the Use of the SAFT-γ... Mie Equation of State [Research Article]
  Macromol. Theory Simul. 2022, vol. 31, eLoc. 2100031
• Sachin Shanbhag
  pyReSpect: A Computer Program to Extract Discrete and Continuous Spectra from Stress Relaxation Experiments [Full Paper]
  Macromol. Theory Simul. 2019, vol. 28, eLoc. 1900005
• Naveen Kumar Vasudevan, Dongyang Li, Li Xi
  Potential of Mean Force of Short-Chain Surface Adsorption using Non-Uniform Sampling Windows for Optimal Computational Efficiency [Research Article]
  Macromol. Theory Simul. 2024, vol. 33, eLoc. 2300057
• Christian Brosseau
  Modeling the Interface Between Phases in Dense Polymer-Carbon Black Nanoparticle Composites by Dielectric Spectroscopy: Where Are We Now and What are the Opportunities? [Perspective]
  Macromol. Theory Simul. 2024, vol. 33, eLoc. 2400009

Most Accessed 05/2024 to 04/2025

• Sung Jin Pai, Eung Jun Kang, Won Min Ahn, Jae Sung Kim, Young Chan Bae, Ji Won Kwon, Jeong Seok Oh
  Swelling Behaviors of Natural Rubber/Solvent Systems Based on the Extended Modified Double Lattice Model [Research Article]
  Macromol. Theory Simul. 2024, vol. 33, eLoc. 2400015
• Stijn H. M. van Leuken, Rolf A. T. M. van Benthem, Remco Tuinier, Mark Vis
  Predicting Multi-Component Phase Equilibria of Polymers using Approximations to Flory-Huggins Theory [Research Article]
  Macromol. Theory Simul. 2023, vol. 32, eLoc. 2300001
• Hwan Woo Choi, Young Seok Song
  Rheological Equivalent Circuit Model Using Electrochemical Impedance Analysis [Research Article]
  Macromol. Theory Simul. 2025, vol. 34, eLoc. 2400069
• Dimitris S. Achilias
  A Review of Modeling of Diffusion Controlled Polymerization Reactions [Review]
  Macromol. Theory Simul. 2007, vol. 16, no. 4, p. 319
• Lizong Dai, Birong Zeng, Guorong Chen, Conghui Yuan, Hongchao Wang, Chaohua Peng, Junwen Huang, Yingzhu Wang, Weiang Luo
  Simplification of Hyperelastic Constitutive Model and Finite Element Analysis of Thermoplastic Polyurethane Elastomers [Full Paper]
  Macromol. Theory Simul. 2020, vol. 29, eLoc. 2000009
• Maziar Fayaz-Torshizi, Erich A. Müller
  Coarse-Grained Molecular Simulation of Polymers Supported by the Use of the SAFT-γ... Mie Equation of State [Research Article]
  Macromol. Theory Simul. 2022, vol. 31, eLoc. 2100031
• Claudio Corbisieri
  The Logistic Function in Glass Transition Models of Amorphous Polymers: A Theoretical Framework for Isobaric Cooling Processes [Research Article]
  Macromol. Theory Simul. 2024, vol. 33, eLoc. 2400052
• Anika Wurl, Tiago M. Ferreira
  Atomistic MD Simulations of n-Alkanes in a Phospholipid Bilayer: CHARMM36 versus Slipids [Research Article]
  Macromol. Theory Simul. 2023, vol. 32, eLoc. 2200078
• Christian Brosseau
  Modeling the Interface Between Phases in Dense Polymer-Carbon Black Nanoparticle Composites by Dielectric Spectroscopy: Where Are We Now and What are the Opportunities? [Perspective]
  Macromol. Theory Simul. 2024, vol. 33, eLoc. 2400009
• Shunnian Wu, Hua Li, J. Paul Chen, K. Y. Lam
  Modeling Investigation of Hydrogel Volume Transition [Review]
  Macromol. Theory Simul. 2004, vol. 13, no. 1, p. 13
• Orlando Villegas, Marta Serrano Martínez, Laura Le Bras, Alistar Ottochian, Nicolas Pineau, Aurélie Perrier, Claire A. Lemarchand
  Mechanical Effect Produced by Photo-Switchable Reactions: Insights from Molecular Simulations [Research Article]
  Macromol. Theory Simul. 2024, vol. 33, eLoc. 2400033
• Pramod Kumar Patel, Sumit Basu
  An Algorithm for Computing Entanglements in an Ensemble of Linear Polymers [Research Article]
  Macromol. Theory Simul. 2024, vol. 33, eLoc. 2400035
• Isa Degirmenci
  Effect of Initiator Structure on Thiol-Ene Polymerization: A DFT Study [Research Article]
  Macromol. Theory Simul. 2022, vol. 31, eLoc. 2100040
• Jonas Mätzig, Marco Drache, Georg Drache, Sabine Beuermann
  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 [Research Article]
  Macromol. Theory Simul. 2023, vol. 32, eLoc. 2300007
• Yoshitake Suganuma, James A. Elliott
  Isolating the Effect of Crosslink Densities on Mechanical Properties of Isotactic Polypropylene Using Dissipative Particle Dynamics [Research Article]
  Macromol. Theory Simul. 2023, vol. 32, eLoc. 2300014
• Stephen McCoy, Damilola Ojedeji, Brendan Abolins, Cameron Brown, Manolis Doxastakis, Ioannis Sgouralis
  Quantitative Structure-Property Relations for Polyester Materials via Statistical Learning [Research Article]
  Macromol. Theory Simul. 2024, vol. 33, eLoc. 2400008
• Sachin Shanbhag
  pyReSpect: A Computer Program to Extract Discrete and Continuous Spectra from Stress Relaxation Experiments [Full Paper]
  Macromol. Theory Simul. 2019, vol. 28, eLoc. 1900005
• Juan Enrique Romero-Hernández, Alfredo Cruz-Rosado, Mikhail G. Zolotukhin, Eduardo Vivaldo-Lima
  Modeling of Superacid Catalyzed Step-Growth Polymerization of Isatin and Biphenyl or Terphenyl Monomers [Full Paper]
  Macromol. Theory Simul. 2017, vol. 26, eLoc. 1700031
• Naveen Kumar Vasudevan, Dongyang Li, Li Xi
  Potential of Mean Force of Short-Chain Surface Adsorption using Non-Uniform Sampling Windows for Optimal Computational Efficiency [Research Article]
  Macromol. Theory Simul. 2024, vol. 33, eLoc. 2300057
• Kia L. Ngai
  Do Entangled Polymer Chains Reptate? [Research Article]
  Macromol. Theory Simul. 2024, vol. 33, eLoc. 2400024
• Cameron F. Abrams, Jan W. Andzelm, Timothy W. Sirk, Changwoon Jang
  Comparison of Crosslinking Algorithms in Molecular Dynamics Simulation of Thermosetting Polymers [Full Paper]
  Macromol. Theory Simul. 2015, vol. 24, no. 3, p. 260
• Claire Strasser, Elena Moukhina, Jürgen Hartmann
  Time-Temperature-Transformation (TTT) Cure Diagram of an Epoxy-Amine System [Research Article]
  Macromol. Theory Simul. 2024, vol. 33, eLoc. 2400039
• Yinfeng Xia, Takushi Saito, Tatsuya Kawaguchi
  Experimental Study on Polymer-Polymer Interfacial Thermal Resistance [Research Article]
  Macromol. Theory Simul. 2025, vol. 34, eLoc. 2400088
• Jurgen Lange, Fernando Gomes de Souza, Marcio Nele, Frederico Wanderley Tavares, Iuri Soter Viana Segtovich, Guilherme Carnerio Queiroz da Silva, José Carlos Pinto
  Molecular Dynamic Simulation of Oxaliplatin Diffusion in Poly(lactic acid‐co‐glycolic acid). Part A: Parameterization and Validation of the Force‐Field CVFF [Full Paper]
  Macromol. Theory Simul. 2016, vol. 25, no. 1, p. 45
• Nicolas Moreno, Suzana Nunes, Victor Calo
  Morphological Transitions of Block Copolymer Micelles: Implications for Mesoporous Materials Ordering [Research Article]
  Macromol. Theory Simul. 2025, vol. 34, eLoc. 2400046