Year |
Citation |
Score |
2023 |
Reda H, Chazirakis A, Behbahani AF, Savva N, Harmandaris V. Revealing the Role of Chain Conformations on the Origin of the Mechanical Reinforcement in Glassy Polymer Nanocomposites. Nano Letters. PMID 37983090 DOI: 10.1021/acs.nanolett.3c03491 |
0.373 |
|
2023 |
Ghanta R, Burkhart C, Polińska P, Harmandaris V, Doxastakis M. The effect of chemical constitution on polyisoprene dynamics. The Journal of Chemical Physics. 159. PMID 37486059 DOI: 10.1063/5.0155612 |
0.708 |
|
2023 |
Bačová P, Gkolfi E, Harmandaris V. Soft Character of Star-Like Polymer Melts: From Linear-Like Chains to Impenetrable Nanoparticles. Nano Letters. PMID 36621897 DOI: 10.1021/acs.nanolett.2c04213 |
0.357 |
|
2022 |
Reda H, Chazirakis A, Behbahani AF, Savva N, Harmandaris V. A methodology for determining the local mechanical properties of model atomistic glassy polymeric nanostructured materials. Methodsx. 9: 101931. PMID 36451781 DOI: 10.1016/j.mex.2022.101931 |
0.326 |
|
2022 |
Christofi E, Chazirakis A, Chrysostomou C, Nicolaou MA, Li W, Doxastakis M, Harmandaris VA. Deep convolutional neural networks for generating atomistic configurations of multi-component macromolecules from coarse-grained models. The Journal of Chemical Physics. 157: 184903. PMID 36379782 DOI: 10.1063/5.0110322 |
0.68 |
|
2022 |
Power AJ, Papananou H, Rissanou AN, Labardi M, Chrissopoulou K, Harmandaris V, Anastasiadis SH. Dynamics of Polymer Chains in Poly(ethylene oxide)/Silica Nanocomposites via a Combined Computational and Experimental Approach. The Journal of Physical Chemistry. B. PMID 36136347 DOI: 10.1021/acs.jpcb.2c04325 |
0.451 |
|
2022 |
Reda H, Chazirakis A, Power AJ, Harmandaris V. Mechanical Behavior of Polymer Nanocomposites via Atomistic Simulations: Conformational Heterogeneity and the Role of Strain Rate. The Journal of Physical Chemistry. B. 126: 7429-7444. PMID 36103667 DOI: 10.1021/acs.jpcb.2c04597 |
0.338 |
|
2021 |
Bačová P, Li W, Behbahani AF, Burkhart C, Polińska P, Doxastakis M, Harmandaris V. Coupling between Polymer Conformations and Dynamics Near Amorphous Silica Surfaces: A Direct Insight from Atomistic Simulations. Nanomaterials (Basel, Switzerland). 11. PMID 34443909 DOI: 10.3390/nano11082075 |
0.73 |
|
2021 |
Foroozani Behbahani A, Harmandaris V. Gradient of Segmental Dynamics in Stereoregular Poly(Methyl Methacrylate) Melts Confined between Pristine or Oxidized Graphene Sheets. Polymers. 13. PMID 33800419 DOI: 10.3390/polym13050830 |
0.356 |
|
2021 |
Power AJ, Remediakis IN, Harmandaris V. Interface and Interphase in Polymer Nanocomposites with Bare and Core-Shell Gold Nanoparticles. Polymers. 13. PMID 33673125 DOI: 10.3390/polym13040541 |
0.37 |
|
2021 |
Bačová P, Glynos E, Anastasiadis SH, Harmandaris V. How Does the Number of Arms Affect the Properties of Mikto-Arm Stars in a Selective Oligomeric Matrix? Insights from Atomistic Simulations. Acs Omega. 6: 1138-1148. PMID 33490773 DOI: 10.1021/acsomega.0c04167 |
0.349 |
|
2021 |
Li W, Bačová P, Behbahani AF, Burkhart C, Polińska P, Harmandaris V, Doxastakis M. Tailoring Interfacial Properties in Polymer–Silica Nanocomposites via Surface Modification: An Atomistic Simulation Study Acs Applied Polymer Materials. 3: 2576-2587. DOI: 10.1021/ACSAPM.1C00197 |
0.644 |
|
2021 |
Behbahani AF, Schneider L, Rissanou A, Chazirakis A, Bačová P, Jana PK, Li W, Doxastakis M, Polińska P, Burkhart C, Müller M, Harmandaris VA. Dynamics and Rheology of Polymer Melts via Hierarchical Atomistic, Coarse-Grained, and Slip-Spring Simulations Macromolecules. 54: 2740-2762. DOI: 10.1021/acs.macromol.0c02583 |
0.716 |
|
2020 |
Li W, Burkhart C, Polińska P, Harmandaris V, Doxastakis M. Backmapping coarse-grained macromolecules: An efficient and versatile machine learning approach. The Journal of Chemical Physics. 153: 041101. PMID 32752654 DOI: 10.1063/5.0012320 |
0.661 |
|
2020 |
Rissanou AN, Simatos G, Siachouli P, Harmandaris V, Mitraki A. Self-Assembly of Alanine-Isoleucine and Isoleucine-Isoleucine Dipeptides through Atomistic Simulations and Experiments. The Journal of Physical Chemistry. B. PMID 32697595 DOI: 10.1021/Acs.Jpcb.0C03025 |
0.334 |
|
2020 |
Bačová P, Glynos E, Anastasiadis SH, Harmandaris V. Spatio-temporal heterogeneities in nanosegregated single-molecule polymeric nanoparticles. Soft Matter. PMID 32309828 DOI: 10.1039/D0Sm00079E |
0.502 |
|
2020 |
Shahidi N, Chazirakis A, Harmandaris V, Doxastakis M. Coarse-graining of polyisoprene melts using inverse Monte Carlo and local density potentials. The Journal of Chemical Physics. 152: 124902. PMID 32241142 DOI: 10.1063/1.5143245 |
0.698 |
|
2020 |
Kritikos G, Rissanou AN, Harmandaris V, Karatasos K. Bound Layer Polymer Behavior on Graphene and Graphene Oxide Nanosheets Macromolecules. 53: 6190-6203. DOI: 10.1021/Acs.Macromol.0C01040 |
0.401 |
|
2020 |
Behbahani AF, Rissanou A, Kritikos G, Doxastakis M, Burkhart C, Polińska P, Harmandaris VA. Conformations and Dynamics of Polymer Chains in Cisand Trans Polybutadiene/Silica Nanocomposites through Atomistic Simulations:From the Unentangled to the Entangled Regime Macromolecules. 53: 6173-6189. DOI: 10.1021/Acs.Macromol.0C01030 |
0.707 |
|
2020 |
Rissanou AN, Bačová P, Harmandaris V. Properties of nanographene in polymer nanocomposites through all-atom simulations: Shape fluctuations and rippling Computational Materials Science. 172: 109330. DOI: 10.1016/J.Commatsci.2019.109330 |
0.44 |
|
2020 |
Gkolfi E, Bačová P, Harmandaris V. Size and Shape Characteristics of Polystyrene and Poly(ethylene oxide) Star Polymer Melts Studied By Atomistic Simulations Macromolecular Theory and Simulations. 30: 2000067. DOI: 10.1002/mats.202000067 |
0.331 |
|
2019 |
Rissanou AN, Bačová P, Harmandaris V. Investigation of the properties of nanographene in polymer nanocomposites through molecular simulations: dynamics and anisotropic Brownian motion. Physical Chemistry Chemical Physics : Pccp. PMID 31369014 DOI: 10.1039/C9Cp02074H |
0.498 |
|
2019 |
Bačová P, Glynos E, Anastasiadis SH, Harmandaris V. Nanostructuring Single-molecule Polymeric Nanoparticles via Macromolecular Architecture. Acs Nano. PMID 30742409 DOI: 10.1021/Acsnano.8B09374 |
0.414 |
|
2019 |
Zhang G, Chazirakis A, Harmandaris VA, Stuehn T, Daoulas KC, Kremer K. Hierarchical modelling of polystyrene melts: from soft blobs to atomistic resolution. Soft Matter. 15: 289-302. PMID 30543257 DOI: 10.1039/C8Sm01830H |
0.385 |
|
2019 |
Kalligiannaki E, Harmandaris V, Katsoulakis M. Systematic Coarse-Grained Models for Molecular Systems Using Entropy Proceedings. 46: 27. DOI: 10.3390/ecea-5-06710 |
0.324 |
|
2019 |
Arnittali M, Rissanou AN, Harmandaris V. Structure Of Biomolecules Through Molecular Dynamics Simulations Procedia Computer Science. 156: 69-78. DOI: 10.1016/J.Procs.2019.08.181 |
0.411 |
|
2019 |
Baxevani G, Kalligiannaki E, Harmandaris V. Study of the transient dynamics of coarse-grained molecular systems with the path-space force-matching method Procedia Computer Science. 156: 59-68. DOI: 10.1016/J.Procs.2019.08.180 |
0.429 |
|
2018 |
Bačová P, Foskinis R, Glynos E, Rissanou AN, Anastasiadis SH, Harmandaris V. Effect of macromolecular architecture on the self-assembly behavior of copolymers in a selective polymer host. Soft Matter. PMID 30349909 DOI: 10.1039/C8Sm01421C |
0.478 |
|
2018 |
F Behbahani A, Vaez Allaei SM, H Motlagh G, Eslami H, Harmandaris VA. Structure and dynamics of stereo-regular poly(methyl-methacrylate) melts through atomistic molecular dynamics simulations. Soft Matter. PMID 29393331 DOI: 10.1039/c7sm02008b |
0.415 |
|
2018 |
Behbahani AF, Vaez Allaei SM, Motlagh GH, Eslami H, Harmandaris VA. Structure, Dynamics, and Apparent Glass Transition of Stereoregular Poly(methyl methacrylate)/Graphene Interfaces through Atomistic Simulations Macromolecules. 51: 7518-7532. DOI: 10.1021/ACS.MACROMOL.8B01160 |
0.302 |
|
2018 |
Kalligiannaki E, Katsoulakis M, Plechac P, Harmandaris V. Path space force matching and relative entropy methods for coarse-graining molecular systems at transient regimes Procedia Computer Science. 136: 331-340. DOI: 10.1016/J.Procs.2018.08.281 |
0.36 |
|
2018 |
Bačová P, Rissanou AN, Harmandaris V. Modelling of novel polymer materials through atomistic molecular dynamics simulations Procedia Computer Science. 136: 341-350. DOI: 10.1016/J.Procs.2018.08.280 |
0.504 |
|
2018 |
Rissanou N, Bačová P, Power AJ, Harmandaris V. Atomistic Molecular Dynamics Simulations of Polymer/Graphene Nanostructured Systems Materials Today: Proceedings. 5: 27472-27481. DOI: 10.1016/J.Matpr.2018.09.066 |
0.493 |
|
2017 |
Tsourtis A, Harmandaris V, Tsagkarogiannis DK. Parameterization of Coarse-Grained Molecular Interactions through Potential of Mean Force Calculations and Cluster Expansion Techniques Entropy. 19: 395. DOI: 10.3390/E19080395 |
0.392 |
|
2017 |
Rissanou AN, Papananou H, Petrakis VS, Doxastakis M, Andrikopoulos KS, Voyiatzis GA, Chrissopoulou K, Harmandaris V, Anastasiadis SH. Structural and Conformational Properties of Poly(ethylene oxide)/Silica Nanocomposites: Effect of Confinement Macromolecules. 50: 6273-6284. DOI: 10.1021/Acs.Macromol.7B00811 |
0.72 |
|
2016 |
Gulde M, Rissanou AN, Harmandaris V, Mueller M, Schäfer S, Ropers C. Dynamics and Structure of Monolayer Polymer Crystallites on Graphene. Nano Letters. PMID 27786488 DOI: 10.1021/Acs.Nanolett.6B03079 |
0.516 |
|
2016 |
Kalligiannaki E, Chazirakis A, Tsourtis A, Katsoulakis MA, Plecháč P, Harmandaris V. Parametrizing coarse grained models for molecular systems at equilibrium European Physical Journal-Special Topics. 225: 1347-1372. DOI: 10.1140/Epjst/E2016-60145-X |
0.335 |
|
2016 |
Harmandaris V, Kalligiannaki E, Katsoulakis M, Plecháč P. Path-space variational inference for non-equilibrium coarse-grained systems Journal of Computational Physics. 314: 355-383. DOI: 10.1016/J.Jcp.2016.03.021 |
0.43 |
|
2015 |
Kalligiannaki E, Harmandaris V, Katsoulakis MA, Plecháč P. The geometry of generalized force matching and related information metrics in coarse-graining of molecular systems. The Journal of Chemical Physics. 143: 084105. PMID 26328816 DOI: 10.1063/1.4928857 |
0.305 |
|
2015 |
Tsourtis A, Pantazis Y, Katsoulakis MA, Harmandaris V. Parametric sensitivity analysis for stochastic molecular systems using information theoretic metrics. The Journal of Chemical Physics. 143: 014116. PMID 26156474 DOI: 10.1063/1.4922924 |
0.403 |
|
2015 |
Rissanou A, Power A, Harmandaris V. Structural and Dynamical Properties of Polyethylene/Graphene Nanocomposites through Molecular Dynamics Simulations Polymers. 7: 390-417. DOI: 10.3390/Polym7030390 |
0.448 |
|
2015 |
Rissanou AN, Harmandaris V. Structural and Dynamical Properties of Polystyrene Thin Films Supported by Multiple Graphene Layers Macromolecules. 48: 2761-2772. DOI: 10.1021/Ma502524E |
0.34 |
|
2015 |
Bačová P, Rissanou AN, Harmandaris V. Edge-Functionalized Graphene as a Nanofiller: Molecular Dynamics Simulation Study Macromolecules. 48: 9024-9038. DOI: 10.1021/Acs.Macromol.5B01782 |
0.443 |
|
2014 |
Rissanou AN, Harmandaris V. Dynamics of various polymer-graphene interfacial systems through atomistic molecular dynamics simulations. Soft Matter. 10: 2876-88. PMID 24667937 DOI: 10.1039/C3Sm52688G |
0.491 |
|
2014 |
Butt HJ, Duran H, Egger W, Faupel F, Harmandaris V, Harms S, Johnston K, Kremer K, Lin FY, Lue L, Ohrt C, Raetzke K, Ravelli L, Steffen W, Vianna SDB. Interphase of a Polymer at a Solid Interface Macromolecules. 47: 8459-8465. DOI: 10.1021/Ma501747J |
0.453 |
|
2014 |
Harmandaris VA. Quantitative study of equilibrium and non-equilibrium polymer dynamics through systematic hierarchical coarse-graining simulations Korea-Australia Rheology Journal. 26: 15-28. DOI: 10.1007/s13367-014-0003-7 |
0.463 |
|
2013 |
Harmandaris V, Doxastakis M. Molecular dynamics of polyisoprene/polystyrene oligomer blends: the role of self-concentration and fluctuations on blend dynamics. The Journal of Chemical Physics. 139: 034904. PMID 23883054 DOI: 10.1063/1.4813019 |
0.706 |
|
2013 |
Harmandaris VA, Kremer K, Floudas G. Dynamic heterogeneity in fully miscible blends of polystyrene with oligostyrene. Physical Review Letters. 110: 165701. PMID 23679622 DOI: 10.1103/Physrevlett.110.165701 |
0.373 |
|
2013 |
Johnston K, Harmandaris V. Hierarchical simulations of hybrid polymer-solid materials Soft Matter. 9: 6696-6710. DOI: 10.1039/C3Sm50330E |
0.434 |
|
2013 |
Johnston K, Harmandaris V. Hierarchical multiscale modeling of polymer-solid interfaces: atomistic to coarse-grained description, and structural and conformational properties of polystyrene-gold systems Macromolecules. 46: 5741-5750. DOI: 10.1021/Ma400357R |
0.493 |
|
2013 |
Rissanou AN, Harmandaris V. Structure and dynamics of poly(methyl methacrylate)/graphene systems through atomistic molecular dynamics simulations Journal of Nanoparticle Research. 15. DOI: 10.1007/S11051-013-1589-2 |
0.523 |
|
2013 |
Rissanou AN, Harmandaris V. A Molecular Dynamics Study of Polymer/Graphene Nanocomposites Macromolecular Symposia. 331: 43-49. DOI: 10.1002/Masy.201300070 |
0.424 |
|
2012 |
Johnston K, Harmandaris V. Properties of short polystyrene chains confined between two gold surfaces through a combined density functional theory and classical molecular dynamics approach Soft Matter. 8: 6320-6332. DOI: 10.1039/C2Sm25567G |
0.468 |
|
2011 |
Fritz D, Koschke K, Harmandaris VA, van der Vegt NF, Kremer K. Multiscale modeling of soft matter: scaling of dynamics. Physical Chemistry Chemical Physics : Pccp. 13: 10412-20. PMID 21468407 DOI: 10.1039/C1Cp20247B |
0.344 |
|
2011 |
Harmandaris VA, Floudas G, Kremer K. Temperature and Pressure Dependence of Polystyrene Dynamics through Molecular Dynamics Simulations and Experiments Macromolecules. 44: 393-402. DOI: 10.1021/Ma102179B |
0.365 |
|
2011 |
Johnston K, Harmandaris V. Properties of Benzene Confined between Two Au(111) Surfaces Using a Combined Density Functional Theory and Classical Molecular Dynamics Approach Journal of Physical Chemistry C. 115: 14707-14717. DOI: 10.1021/Jp2003485 |
0.431 |
|
2009 |
Harmandaris VA, Kremer K. Predicting polymer dynamics at multiple length and time scales Soft Matter. 5: 3920. DOI: 10.1039/B905361A |
0.466 |
|
2009 |
Fritz D, Harmandaris VA, Kremer K, van der Vegt NFA. Coarse-Grained Polymer Melts Based on Isolated Atomistic Chains: Simulation of Polystyrene of Different Tacticities Macromolecules. 42: 7579-7588. DOI: 10.1021/Ma901242H |
0.407 |
|
2009 |
Cherdhirankorn T, Harmandaris V, Juhari A, Voudouris P, Fytas G, Kremer K, Koynov K. Fluorescence Correlation Spectroscopy Study of Molecular Probe Diffusion in Polymer Melts Macromolecules. 42: 4858-4866. DOI: 10.1021/Ma900605Z |
0.429 |
|
2009 |
Harmandaris VA, Kremer K. Dynamics of Polystyrene Melts through Hierarchical Multiscale Simulations Macromolecules. 42: 791-802. DOI: 10.1021/Ma8018624 |
0.508 |
|
2009 |
Mulder T, Harmandaris VA, Lyulin AV, van der Vegt NFA, Kremer K, Michels MAJ. Structural Properties of Atactic Polystyrene of Different Thermal History Obtained from a Multiscale Simulation Macromolecules. 42: 384-391. DOI: 10.1021/Ma800873Z |
0.484 |
|
2008 |
Tsolou G, Harmandaris VA, Mavrantzas VG. Molecular dynamics simulation of temperature and pressure effects on the intermediate length scale dynamics and zero shear rate viscosity of cis-1,4-polybutadiene: Rouse mode analysis and dynamic structure factor spectra Journal of Non-Newtonian Fluid Mechanics. 152: 184-194. DOI: 10.1016/J.JNNFM.2007.10.011 |
0.325 |
|
2008 |
Mulder T, Harmandaris VA, Lyulin AV, van der Vegt NFA, Michels MAJ. Molecular Simulation Via Connectivity-altering Monte Carlo and Scale-jumping Methods: Application to Amorphous Polystyrene Macromolecular Theory and Simulations. 17: 393-402. DOI: 10.1002/MATS.200800024 |
0.305 |
|
2007 |
Harmandaris VA, Adhikari NP, van der Vegt NFA, Kremer K, Mann BA, Voelkel R, Weiss H, Liew C. Ethylbenzene Diffusion in Polystyrene: United Atom Atomistic/Coarse Grained Simulations and Experiments Macromolecules. 40: 7026-7035. DOI: 10.1021/Ma070201O |
0.467 |
|
2007 |
Harmandaris VA, Reith D, van der Vegt NFA, Kremer K. Comparison Between Coarse-Graining Models for Polymer Systems: Two Mapping Schemes for Polystyrene Macromolecular Chemistry and Physics. 208: 2109-2120. DOI: 10.1002/Macp.200700245 |
0.38 |
|
2006 |
Tsolou G, Harmandaris VA, Mavrantzas VG. Atomistic molecular dynamics simulation of the temperature and pressure dependences of local and terminal relaxations in cis-1,4-polybutadiene. The Journal of Chemical Physics. 124: 084906. PMID 16512741 DOI: 10.1063/1.2174003 |
0.319 |
|
2006 |
Harmandaris VA, Adhikari NP, van der Vegt NFA, Kremer K. Hierarchical Modeling of Polystyrene: From Atomistic to Coarse-Grained Simulations Macromolecules. 39: 6708-6719. DOI: 10.1021/Ma0606399 |
0.476 |
|
2006 |
Tsolou G, Harmandaris VA, Mavrantzas VG. Temperature and Pressure Effects on Local Structure and Chain Packing incis-1,4-Polybutadiene from Detailed Molecular Dynamics Simulations Macromolecular Theory and Simulations. 15: 381-393. DOI: 10.1002/MATS.200500088 |
0.354 |
|
2005 |
Daoulas KC, Theodorou DN, Harmandaris VA, Karayiannis NC, Mavrantzas VG. Self-consistent-field study of compressible semiflexible melts adsorbed on a solid substrate and comparison with atomistic simulations Macromolecules. 38: 7134-7149. DOI: 10.1021/Ma050218B |
0.627 |
|
2005 |
Harmandaris VA, Daoulas KC, Mavrantzas VG. Molecular Dynamics Simulation of a Polymer Melt/Solid Interface: Local Dynamics and Chain Mobility in a Thin Film of Polyethylene Melt Adsorbed on Graphite Macromolecules. 38: 5796-5809. DOI: 10.1021/MA050177J |
0.451 |
|
2005 |
Daoulas KC, Harmandaris VA, Mavrantzas VG. Detailed Atomistic Simulation of a Polymer Melt/Solid Interface: Structure, Density, and Conformation of a Thin Film of Polyethylene Melt Adsorbed on Graphite Macromolecules. 38: 5780-5795. DOI: 10.1021/MA050176R |
0.357 |
|
2003 |
Harmandaris VA, Mavrantzas VG, Theodorou DN, Kröger M, Ramírez J, Ottinger HC, Vlassopoulos D. Crossover from the rouse to the entangled polymer melt regime: Signals from long, detailed atomistic molecular dynamics simulations, supported by rheological experiments Macromolecules. 36: 1376-1387. DOI: 10.1021/Ma020009G |
0.592 |
|
2002 |
Harmandaris VA, Angelopoulou D, Mavrantzas VG, Theodorou DN. Atomistic molecular dynamics simulation of diffusion in binary liquid n-alkane mixtures Journal of Chemical Physics. 116: 7656-7665. DOI: 10.1063/1.1466472 |
0.543 |
|
2002 |
Harmandaris VA, Doxastakas M, Mavrantzas VG, Theodorou DN. Detailed molecular dynamics simulation of the self-diffusion of n-alkane and cis-1,4 polyisoprene oligomer melts Journal of Chemical Physics. 116: 436-446. DOI: 10.1063/1.1416872 |
0.596 |
|
2000 |
Harmandaris VA, Mavrantzas VG, Theodorou DN. Atomistic molecular dynamics simulation of stress relaxation upon cessation of steady-state uniaxial elongational flow Macromolecules. 33: 8062-8076. DOI: 10.1021/Ma9918598 |
0.589 |
|
1998 |
Harmandaris VA, Mavrantzas VG, Theodorou DN. Atomistic molecular dynamics simulation of polydisperse linear polyethylene melts Macromolecules. 31: 7934-7943. DOI: 10.1021/Ma980698P |
0.601 |
|
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