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Mapping Atomistic to Coarse-Grained Polymer Models Using Automatic Simplex Optimization To Fit Structural Properties

https://doi.org/10.1021/ma001499k
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inferredcites →https://doi.org/10.1002/(sici)1096-987x(19990730)20:10<1009::aid-jcc3>3.0.co;2-copenalex-snapshot
Automatic parameterization of force fields for liquids by simplex optimization
inferredcites →https://doi.org/10.1007/3-540-46778-5_2openalex-snapshot
Bridging the Gap Between Atomistic and Coarse-Grained Models of Polymers: Status and Perspectives
inferredcites →https://doi.org/10.1016/0010-4655(93)90144-2openalex-snapshot
YASP: A molecular simulation package
inferredcites →https://doi.org/10.1016/0167-7322(88)80022-9openalex-snapshot
Computer Simulation of Liquids
inferredcites →https://doi.org/10.1016/s0032-3861(96)00773-2openalex-snapshot
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inferredcites →https://doi.org/10.1016/s0376-7388(97)00289-5openalex-snapshot
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inferredcites →https://doi.org/10.1021/ma00023a041openalex-snapshot
Structure-property correlation of polymers, a Monte Carlo approach
inferredcites →https://doi.org/10.1021/ma00187a030openalex-snapshot
The bond fluctuation method: a new effective algorithm for the dynamics of polymers in all spatial dimensions
inferredcites →https://doi.org/10.1021/ma961009hopenalex-snapshot
Living Anionic Homopolymerization and Block Copolymerization of (Dimethylamino)ethyl Methacrylate
inferredcites →https://doi.org/10.1021/ma970297uopenalex-snapshot
Reverse Mapping of Coarse-Grained Polyethylene Chains from the Second Nearest Neighbor Diamond Lattice to an Atomistic Model in Continuous Space
inferredcites →https://doi.org/10.1039/ft9959100041openalex-snapshot
Rotational Brownian motion of a two-dimensional rigid rotator: relaxation and steady-state regimes
inferredcites →https://doi.org/10.1039/ft9959102435openalex-snapshot
New high-coordination lattice model for rotational isomeric state polymer chains
inferredcites →https://doi.org/10.1063/1.1308542openalex-snapshot
Coarse graining of nonbonded inter-particle potentials using automatic simplex optimization to fit structural properties
inferredcites →https://doi.org/10.1063/1.1330744openalex-snapshot
A structure-based coarse-grained model for polymer melts
inferredcites →https://doi.org/10.1063/1.461826openalex-snapshot
On the construction of coarse-grained models for linear flexible polymer chains: Distribution functions for groups of consecutive monomers
inferredcites →https://doi.org/10.1063/1.469037openalex-snapshot
Accelerated equilibration of polymer melts by time-coarse-graining
inferredcites →https://doi.org/10.1063/1.474784openalex-snapshot
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inferredcites →https://doi.org/10.1063/1.477889openalex-snapshot
Spatial correlations in polycarbonates: Neutron scattering and simulation
inferredcites →https://doi.org/10.1093/oso/9780198803195.001.0001openalex-snapshot
Computer Simulation of Liquids
inferredcites →https://doi.org/10.1111/j.1524-4725.1975.tb00081.xopenalex-snapshot
MANUSCRIPT PREPARATION
inferredcites →https://doi.org/10.1122/1.550713openalex-snapshot
Computer simulation of dilute polymer solutions with the dissipative particle dynamics method
inferredcites →https://doi.org/10.1142/s0129183197000771openalex-snapshot
Coarse-Graining of a Fluid and its Relation with Dissipative Particle Dynamics and Smoothed Particle Dynamic
inferredcites →https://doi.org/10.1209/0295-5075/19/3/001openalex-snapshot
Simulating Microscopic Hydrodynamic Phenomena with Dissipative Particle Dynamics

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inferred← citeshttps://doi.org/10.2139/ssrn.4848482openalex-extracted
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inferred← citeshttps://doi.org/10.1002/0471440264.pst205openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/9781118541838.ch6openalex-snapshot
Computer Modeling of Polymer Crystallization
inferred← citeshttps://doi.org/10.1002/9783527630257.ch7openalex-snapshot
Multiscale Modeling and Coarse Graining of Polymer Dynamics: Simulations Guided by Statistical Beyond‐Equilibrium Thermodynamics
inferred← citeshttps://doi.org/10.1002/9783527631209.ch53openalex-snapshot
An Introduction to Coarse‐Graining Approaches: Linking Atomistic and Mesoscales
inferred← citeshttps://doi.org/10.1002/9783527631315.ch2openalex-snapshot
An Introduction to Coarse‐Graining Approaches: Linking Atomistic and Mesoscales
inferred← citeshttps://doi.org/10.1002/9783527631421.ch34openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/9783527839247.ch11openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/adfm.202315177openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/adma.202207916openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/jcc.10307openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/jcc.26131openalex-snapshot
Development of Coarse‐Grained Force Field by Combining Multilinear Interpolation Technique and Simplex Algorithm
inferred← citeshttps://doi.org/10.1002/macp.200700245openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/masy.202100443openalex-snapshot
An Efficient Method to Generate Dense Amorphous Structures for Molecular Simulation of Vinyl Polymers
inferred← citeshttps://doi.org/10.1002/mats.200300054openalex-snapshot
Molecular Dynamics Simulations of Cellulose Oligomers: Conformational Analysis
inferred← citeshttps://doi.org/10.1002/mats.200600060openalex-snapshot
Brownian Dynamics Simulation of Self‐Consistently Coarse‐Grained Dilute Aggregated Polymer Suspensions
inferred← citeshttps://doi.org/10.1002/mats.200900075openalex-snapshot
A Predictive Coarse‐Grained Model for Semiflexible Polymers in Specific Solvents
inferred← citeshttps://doi.org/10.1002/mats.201100110openalex-snapshot
Analytical and Numerical Methods for Capturing the Thermal Fluctuations of Semiflexible Polymers
inferred← citeshttps://doi.org/10.1002/mats.201500079openalex-snapshot
Scalability of Coarse‐Grained Potentials Generated from Iterative Boltzmann Inversion for Polymers: Case Study on Polycarbonates
inferred← citeshttps://doi.org/10.1002/mats.201700066openalex-snapshot
Multiscale Modeling Scheme for Simulating Polymeric Melts: Application to Poly(Ethylene Oxide)
inferred← citeshttps://doi.org/10.1002/pi.6402openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/pol.20210555openalex-snapshot
Chemically specific coarse‐graining of polymers: Methods and prospects
inferred← citeshttps://doi.org/10.1002/polb.20380openalex-snapshot
Multicentered Gaussian‐based potentials for coarse‐grained polymer simulations: Linking atomistic and mesoscopic scales
inferred← citeshttps://doi.org/10.1002/polb.22104openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/polb.23976openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/polb.24142openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/polb.24425openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/polb.24721openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/polb.24789openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/128_2010_122openalex-snapshot
Coarse-Grained Modeling for Macromolecular Chemistry
inferred← citeshttps://doi.org/10.1007/12_2010_82openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/3-540-45837-9_5openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/3-540-45851-4_10openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/978-3-030-68523-2_3openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/978-3-031-48439-1_3openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/978-3-642-18756-8_7openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/978-981-19-0912-2_7openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/978-981-97-9468-3_12openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/bf03218940openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s00396-022-04975-1openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s00397-008-0298-8openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s10965-021-02453-wopenalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s13367-014-0003-7openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s13726-017-0577-2openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/b978-0-12-822291-1.00001-4openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/b978-0-443-13665-8.00004-4openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/bs.aams.2019.04.002openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.carbon.2015.10.058openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.carbon.2016.05.033openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.carbpol.2015.04.003openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.cis.2021.102545openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.compositesb.2015.05.038openalex-snapshot
Mechanical properties of carbon nanotube reinforced polymer nanocomposites: A coarse-grained model
inferred← citeshttps://doi.org/10.1016/j.compositesb.2016.03.044openalex-snapshot
A coarse-grained model for the elastic properties of cross linked short carbon nanotube/polymer composites
inferred← citeshttps://doi.org/10.1016/j.compositesb.2018.11.052openalex-snapshot
A computer simulation of stress transfer in carbon nanotube/polymer nanocomposites
inferred← citeshttps://doi.org/10.1016/j.compscitech.2026.111781openalex-snapshot
Bridging atomistic simulations and experiments: A potential-energy-landscape-based analytical model for the strain-rate-dependent mechanical behaviour of epoxy resins
inferred← citeshttps://doi.org/10.1016/j.compstruct.2015.09.001openalex-snapshot
Tensile fracture behavior of short carbon nanotube reinforced polymer composites: A coarse-grained model
inferred← citeshttps://doi.org/10.1016/j.comptc.2025.115228openalex-snapshot
Multiscale molecular modeling of structural properties of amorphous perfluoro-poly(ethylene oxide)
inferred← citeshttps://doi.org/10.1016/j.cpc.2009.01.028openalex-snapshot
Coding coarse grained polymer model for LAMMPS and its application to polymer crystallization
inferred← citeshttps://doi.org/10.1016/j.cplett.2015.12.032openalex-snapshot
Dissipative Particle Dynamics interaction parameters from ab initio calculations
inferred← citeshttps://doi.org/10.1016/j.drudis.2017.10.002openalex-snapshot
Molecular dynamics simulation strategies for designing carbon-nanotube-based targeted drug delivery
inferred← citeshttps://doi.org/10.1016/j.eurpolymj.2016.10.051openalex-snapshot
Coarse-grained simulations on the crystallization, melting and annealing processes of short chain branched polyolefins
inferred← citeshttps://doi.org/10.1016/j.eurpolymj.2021.110945openalex-snapshot
Fabrication and molecular dynamics studies of layer-by-layer polyelectrolytic films
inferred← citeshttps://doi.org/10.1016/j.ijengsci.2011.03.018openalex-snapshot
Assessment of atomistic coarse-graining methods
inferred← citeshttps://doi.org/10.1016/j.jcis.2021.07.076openalex-snapshot
Inducing pH control over the critical micelle concentration of zwitterionic surfactants via polyacids adsorption: Effect of chain length and structure
inferred← citeshttps://doi.org/10.1016/j.molliq.2023.121434openalex-snapshot
Molecular simulation of the structural formation of mono- and bidisperse polyethylene upon cooling from the melts
inferred← citeshttps://doi.org/10.1016/j.molliq.2023.122650openalex-snapshot
Molecular simulation for the effect of chain stiffness on polymer crystallization from the melts
inferred← citeshttps://doi.org/10.1016/j.molliq.2024.126492openalex-snapshot
Multiscale molecular modeling of bulk amorphous structure of poly(propylene oxide)
inferred← citeshttps://doi.org/10.1016/j.molliq.2024.126733openalex-snapshot
Monte Carlo simulation for the role of intermolecular interaction on polymer crystallization from the melts
inferred← citeshttps://doi.org/10.1016/j.mtcomm.2021.103029openalex-snapshot
A multiscale simulation of amorphous poly(vinyl alcohol)
inferred← citeshttps://doi.org/10.1016/j.nanoen.2023.108925openalex-snapshot
All-polymer nanocomposites having superior strength, toughness and ultralow energy dissipation
inferred← citeshttps://doi.org/10.1016/j.polymer.2003.11.053openalex-snapshot
Automatic coarse graining of polymers
inferred← citeshttps://doi.org/10.1016/j.polymer.2005.05.044openalex-snapshot
Developing coarse-grained force fields for cis-poly(1,4-butadiene) from the atomistic simulation
inferred← citeshttps://doi.org/10.1016/j.polymer.2007.04.018openalex-snapshot
Influence of the adjustable parameters of the DPD on the global and local dynamics of a polymer melt
inferred← citeshttps://doi.org/10.1016/j.polymer.2009.06.055openalex-snapshot
A systematic procedure to build a relaxed dense-phase atomistic representation of a complex amorphous polymer using a coarse-grained modeling approach
inferred← citeshttps://doi.org/10.1016/j.polymer.2025.128552openalex-snapshot
Molecular simulations for the effect bidispersity and crystallization temperature on the initial stage of structural formation of polyethylene oligomers upon instantaneous deep quench from their melts
inferred← citeshttps://doi.org/10.1016/j.polymer.2026.130134openalex-snapshot
A Monte Carlo study on molecular synergy facilitating crystallization in bimodal long alkane mixtures
inferred← citeshttps://doi.org/10.1016/s0009-2614(02)01856-0openalex-snapshot
A coarse-grained model for particle dynamics simulations of complex fluids
inferred← citeshttps://doi.org/10.1016/s0010-4655(02)00562-3openalex-snapshot
CG-OPT: A software package for automatic force field design
inferred← citeshttps://doi.org/10.1016/s0894-9166(12)60023-8openalex-snapshot
Coarse-grained atomistic modeling and simulation of inelastic material behavior
inferred← citeshttps://doi.org/10.1016/s1089-3156(01)00013-7openalex-snapshot
Modeling of poly(isoprene) melts on different scales
inferred← citeshttps://doi.org/10.1021/acs.jctc.0c00954openalex-snapshot
Combination of Hybrid Particle-Field Molecular Dynamics and Slip-Springs for the Efficient Simulation of Coarse-Grained Polymer Models: Static and Dynamic Properties of Polystyrene Melts
inferred← citeshttps://doi.org/10.1021/acs.jctc.5b00056openalex-snapshot
Automated Parametrization of the Coarse-Grained Martini Force Field for Small Organic Molecules
inferred← citeshttps://doi.org/10.1021/acs.jctc.5c00580openalex-snapshot
Data-Driven Coarse-Graining with Simple Functional Forms
inferred← citeshttps://doi.org/10.1021/acs.jctc.5c02092openalex-snapshot
From Quantum Mechanics to Coarse-Grained Models: Bridging the Gap toward Polymer Rational Design
inferred← citeshttps://doi.org/10.1021/acs.jctc.6c01363openalex-snapshot
Coarse-Grained Nonadiabatic Dynamics in Disordered Condensed Phases
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b01229openalex-snapshot
Persistence Length, End-to-End Distance, and Structure of Coarse-Grained Polymers
inferred← citeshttps://doi.org/10.1021/acs.jctc.9b01088openalex-snapshot
Predicting the Mobility Increase of Coarse-Grained Polymer Models from Excess Entropy Differences
inferred← citeshttps://doi.org/10.1021/acs.jpcb.4c05637openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jpcb.5c07850openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jpcb.6b02555openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jpcb.7b02502openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jpcb.7b09019openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jpcb.9b09725openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jpcc.6b11552openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.macromol.1c01606openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.macromol.1c01939openalex-snapshot
Polybutadiene Copolymers via Atomistic and Systematic Coarse-Grained Simulations
inferred← citeshttps://doi.org/10.1021/acs.macromol.2c00938openalex-snapshot
Role of Short Chain Branching in Crystalline Model Polyethylenes
inferred← citeshttps://doi.org/10.1021/acs.macromol.2c01414openalex-snapshot
Substantial Effect of Terminal Groups in cis-Polyisoprene: A Multiscale Molecular Dynamics Simulation Study
inferred← citeshttps://doi.org/10.1021/acs.macromol.2c01786openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.macromol.3c00461openalex-snapshot
Nucleation and Crystallization of Polymer Melts under Cyclic Stretching: Entanglement Effect
inferred← citeshttps://doi.org/10.1021/acs.macromol.4c00346openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.macromol.4c02182openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.macromol.4c02209openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.macromol.4c03146openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.macromol.5b00259openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.macromol.5c02521openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.macromol.7b00125openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.macromol.9b00615openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.macromol.9b02549openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acsapm.5c00997openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acsmacrolett.5b00826openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acsomega.9b01959openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/cr300461dopenalex-snapshot
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inferred← citeshttps://doi.org/10.1021/ct0502099openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/ct0503264openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/ct300582yopenalex-snapshot
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inferred← citeshttps://doi.org/10.1021/ct500080hopenalex-snapshot
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inferred← citeshttps://doi.org/10.1021/ie901957ropenalex-snapshot
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inferred← citeshttps://doi.org/10.1021/jp0523571openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/jp0644558openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/jp066212lopenalex-snapshot
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inferred← citeshttps://doi.org/10.1021/jp077054gopenalex-snapshot
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inferred← citeshttps://doi.org/10.1021/jp208138topenalex-snapshot
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inferred← citeshttps://doi.org/10.1021/jp3028947openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/jp501323popenalex-snapshot
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inferred← citeshttps://doi.org/10.1021/jp511277copenalex-snapshot
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inferred← citeshttps://doi.org/10.1021/jp805770qopenalex-snapshot
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inferred← citeshttps://doi.org/10.1021/jp8069964openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/jp9073976openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/ma011309lopenalex-snapshot
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inferred← citeshttps://doi.org/10.1021/ma025877sopenalex-snapshot
Properties of Poly(isoprene): Model Building in the Melt and in Solution
inferred← citeshttps://doi.org/10.1021/ma035821dopenalex-snapshot
Preparing Relaxed Systems of Amorphous Polymers by Multiscale Simulation: Application to Cellulose
inferred← citeshttps://doi.org/10.1021/ma060191bopenalex-snapshot
Crystallization of Isotactic Polypropylene from Prequenched Mesomorphic Phase
inferred← citeshttps://doi.org/10.1021/ma100070popenalex-snapshot
Quantitative Analysis on the Validity of a Coarse-Grained Model for Nonequilibrium Polymeric Liquids under Flow
inferred← citeshttps://doi.org/10.1021/ma102348gopenalex-snapshot
Hybrid Solvents Incubated π−π Stacking in Quenched Conjugated Polymer Resolved by Multiscale Computation
inferred← citeshttps://doi.org/10.1021/ma200128copenalex-snapshot
Construction and Validation of All-Atom Bulk-Phase Models of Amorphous Polymers Using the TIGER2/TIGER3 Empirical Sampling Method
inferred← citeshttps://doi.org/10.1021/ma2005958openalex-snapshot
A Simple Reverse Mapping Procedure for Coarse-Grained Polymer Models with Rigid Side Groups
inferred← citeshttps://doi.org/10.1021/ma3004778openalex-snapshot
Structure of Hydrated Poly( d , l -lactic acid) Studied with X-ray Diffraction and Molecular Simulation Methods
inferred← citeshttps://doi.org/10.1021/ma301280bopenalex-snapshot
Coarse-Grained Modeling of Polystyrene in Various Environments by Iterative Boltzmann Inversion
inferred← citeshttps://doi.org/10.1021/ma302056vopenalex-snapshot
Systematic Coarse-Graining of Microscale Polymer Models as Effective Elastic Chains
inferred← citeshttps://doi.org/10.1021/ma500320nopenalex-snapshot
Simultaneous Iterative Boltzmann Inversion for Coarse-Graining of Polyurea
inferred← citeshttps://doi.org/10.1021/ma9017058openalex-snapshot
Crystallization of Poly(butylene terephthalate) from the Glass
inferred← citeshttps://doi.org/10.1023/a:1022118610890openalex-snapshot
Computer Simulations of Polymers Close to Solid Interfaces: Some Selected Topics
inferred← citeshttps://doi.org/10.1038/s41524-022-00914-4openalex-snapshot
A machine learning enabled hybrid optimization framework for efficient coarse-graining of a model polymer
inferred← citeshttps://doi.org/10.1039/b818051bopenalex-snapshot
Multiscale modeling of emergent materials: biological and soft matter
inferred← citeshttps://doi.org/10.1039/b905361aopenalex-snapshot
Predicting polymer dynamics at multiple length and time scales
inferred← citeshttps://doi.org/10.1039/c0cp01333aopenalex-snapshot
Temperature dependence of coarse-grained potentials for liquid hexane
inferred← citeshttps://doi.org/10.1039/c1ee01508gopenalex-snapshot
Multiscale molecular simulations of the nanoscale morphologies of P3HT:PCBM blends for bulk heterojunction organic photovoltaic cells
inferred← citeshttps://doi.org/10.1039/c2ee23372jopenalex-snapshot
Correlation of nanoscale organizations of polymer and nanocrystals in polymer/inorganic nanocrystal bulk heterojunction hybrid solar cells: insights from multiscale molecular simulations
inferred← citeshttps://doi.org/10.1039/c2fd20037fopenalex-snapshot
A multiscale approach to triglycerides simulations: from atomistic to coarse-grained models and back
inferred← citeshttps://doi.org/10.1039/c4sm02618gopenalex-snapshot
Electrospinning polyelectrolyte complexes: pH-responsive fibers
inferred← citeshttps://doi.org/10.1039/c9cp07018dopenalex-snapshot
A comparative study of semi-flexible linear and ring polymer conformational change in an anisotropic environment
inferred← citeshttps://doi.org/10.1039/d0sm01572eopenalex-snapshot
Assessment of an anisotropic coarse-grained model for cis -1,4-polybutadiene: a bottom-up approach
inferred← citeshttps://doi.org/10.1039/d3cp03641copenalex-snapshot
Simulation study on the effect of polydisperse nanoparticles on polymer diffusion in crowded environments
inferred← citeshttps://doi.org/10.1063/1.1415456openalex-snapshot
Formation of chain-folded structures in supercooled polymer melts
inferred← citeshttps://doi.org/10.1063/1.1445107openalex-snapshot
Effects of excluded volume and bond length on the dynamics of dense bead-spring polymer melts
inferred← citeshttps://doi.org/10.1063/1.1471901openalex-snapshot
How does the chain extension of poly (acrylic acid) scale in aqueous solution? A combined study with light scattering and computer simulation
inferred← citeshttps://doi.org/10.1063/1.1483296openalex-snapshot
Corrections to scaling in the hydrodynamic properties of dilute polymer solutions
inferred← citeshttps://doi.org/10.1063/1.1574800openalex-snapshot
Electrostatic interactions in dissipative particle dynamics—simulation of polyelectrolytes and anionic surfactants
inferred← citeshttps://doi.org/10.1063/1.1786917openalex-snapshot
Dissipative particle dynamics simulations of polymer melts. I. Building potential of mean force for polyethylene and cis-polybutadiene
inferred← citeshttps://doi.org/10.1063/1.2136884openalex-snapshot
Concurrent dual-resolution Monte Carlo simulation of liquid methane
inferred← citeshttps://doi.org/10.1063/1.2200694openalex-snapshot
Developing a coarse-grained force field for the diblock copolymer poly(styrene-b-butadiene) from atomistic simulation
inferred← citeshttps://doi.org/10.1063/1.2362820openalex-snapshot
Coarse grained model of entangled polymer melts
inferred← citeshttps://doi.org/10.1063/1.2753493openalex-snapshot
Coarse-grained force field for simulating polymer-tethered silsesquioxane self-assembly in solution
inferred← citeshttps://doi.org/10.1063/1.2795728openalex-snapshot
Coarse grained model of diffusion in entangled bidisperse polymer melts
inferred← citeshttps://doi.org/10.1063/1.2991179openalex-snapshot
Molecular simulation of the swelling of polyelectrolyte gels by monovalent and divalent counterions
inferred← citeshttps://doi.org/10.1063/1.3055594openalex-snapshot
Evaluating the transferability of coarse-grained, density-dependent implicit solvent models to mixtures and chains
inferred← citeshttps://doi.org/10.1063/1.3447890openalex-snapshot
Nanoparticle interaction potentials constructed by multiscale computation
inferred← citeshttps://doi.org/10.1063/1.3690094openalex-snapshot
Time versus temperature rescaling for coarse grain molecular dynamics simulations
inferred← citeshttps://doi.org/10.1063/1.4818908openalex-snapshot
Perspective: Coarse-grained models for biomolecular systems
inferred← citeshttps://doi.org/10.1063/1.4929557openalex-snapshot
Bayesian parametrization of coarse-grain dissipative dynamics models
inferred← citeshttps://doi.org/10.1063/1.4929600openalex-snapshot
Semiflexible macromolecules in quasi-one-dimensional confinement: Discrete versus continuous bond angles
inferred← citeshttps://doi.org/10.1063/1.4962255openalex-snapshot
A pressure-transferable coarse-grained potential for modeling the shock Hugoniot of polyethylene
inferred← citeshttps://doi.org/10.1063/1.4975652openalex-snapshot
Coarse-grained simulations of cis- and trans-polybutadiene: A bottom-up approach
inferred← citeshttps://doi.org/10.1063/1.4979514openalex-snapshot
Perspective: Dissipative particle dynamics
inferred← citeshttps://doi.org/10.1063/1.4985914openalex-snapshot
Non-conformal coarse-grained potentials for water
inferred← citeshttps://doi.org/10.1063/5.0009716openalex-snapshot
Numerical calculation of free-energy barriers for entangled polymer nucleation
inferred← citeshttps://doi.org/10.1063/5.0079883openalex-snapshot
Molecular modeling of the interface of an egg yolk protein-based emulsion
inferred← citeshttps://doi.org/10.1063/5.0295871openalex-snapshot
Key factors in semi-generic coarse-grained modeling of solid polymer electrolytes
inferred← citeshttps://doi.org/10.1063/5.0340034openalex-snapshot
Self-averaging parameter estimation for coarse-grained particle models
inferred← citeshttps://doi.org/10.1080/00268970701275290openalex-snapshot
Dynamics of coarse-grained fluid mixtures: how important is the static structure?
inferred← citeshttps://doi.org/10.1080/0892702021000002458openalex-snapshot
Multiscale simulation in polymer science
inferred← citeshttps://doi.org/10.1080/08927022.2015.1096359openalex-snapshot
Coarse-grained modelling of urea-adamantyl functionalised poly(propylene imine) dendrimers
inferred← citeshttps://doi.org/10.1080/08927022.2020.1828583openalex-snapshot
A review of advancements in coarse-grained molecular dynamics simulations
inferred← citeshttps://doi.org/10.1080/08927022.2021.1967346openalex-snapshot
Revealing the role of hydrogen bonding in polyurea with multiscale simulations
inferred← citeshttps://doi.org/10.1080/15394450601155608openalex-snapshot
Tutorial: Molecular Dynamics Simulations of Microstructure and Transport Phenomena in Glassy Polymers
inferred← citeshttps://doi.org/10.1081/smts-120016739openalex-snapshot
Scale-Hopping in Computer Simulations of Polymers
inferred← citeshttps://doi.org/10.1081/smts-120016746openalex-snapshot
On Coarse-Graining by the Inverse Monte Carlo Method: Dissipative Particle Dynamics Simulations Made to a Precise Tool in Soft Matter Modeling
inferred← citeshttps://doi.org/10.1088/0022-3727/48/49/494004openalex-snapshot
Coarse-grained modelling of triglyceride crystallisation: a molecular insight into tripalmitin tristearin binary mixtures by molecular dynamics simulations
inferred← citeshttps://doi.org/10.1088/0953-8984/23/23/233101openalex-snapshot
Systematic coarse-graining of the dynamics of entangled polymer melts: the road from chemistry to rheology
inferred← citeshttps://doi.org/10.1088/0965-0393/25/1/015001openalex-snapshot
Development and evaluation of an automatically adjusting coarse-grained force field for a β -O-4 type lignin from atomistic simulations
inferred← citeshttps://doi.org/10.1088/1361-648x/abe6e1openalex-snapshot
Dynamical properties across different coarse-grained models for ionic liquids
inferred← citeshttps://doi.org/10.1088/2053-1591/aa7f8copenalex-snapshot
Free vibration of super-graphene carbon nanotube networks via a beam element based coarse-grained method
inferred← citeshttps://doi.org/10.1103/physreve.75.041801openalex-snapshot
Structural properties of crystallizable polymer melts: Intrachain and interchain correlation functions
inferred← citeshttps://doi.org/10.1103/physreve.96.052502openalex-snapshot
Crystallization of finite-extensible nonlinear elastic Lennard-Jones coarse-grained polymers
inferred← citeshttps://doi.org/10.1103/physreve.98.023310openalex-snapshot
Role of many-body interactions in the structure of coarse-grained polymers
inferred← citeshttps://doi.org/10.1103/physrevlett.102.147801openalex-snapshot
Coexistence of Melting and Growth during Heating of a Semicrystalline Polymer
inferred← citeshttps://doi.org/10.1103/physrevmaterials.7.105602openalex-snapshot
Shock compression of semicrystalline polymers
inferred← citeshttps://doi.org/10.1111/j.1747-0285.2007.00464.xopenalex-snapshot
Binding Pathways of Ligands to HIV‐1 Protease: Coarse‐grained and Atomistic Simulations
inferred← citeshttps://doi.org/10.1116/1.4944829openalex-snapshot
Multiscale approach for the construction of equilibrated all-atom models of a poly(ethylene glycol)-based hydrogel
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