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1

Nanostructuring Single-molecule Polymeric Nanoparticles via Macromolecular Architecture

Bačová, Petra, Glynos, Emmanouil, Anastasiadis, Spiros H, Harmandaris, Vagelis

Journal:

Year:

2019

Language:

english

File:

PDF, 44.61 MB

english, 2019

2

Nanostructuring Single-molecule Polymeric Nanoparticles via Macromolecular Architecture

Bačová, Petra, Glynos, Emmanouil, Anastasiadis, Spiros H, Harmandaris, Vagelis

Journal:

Year:

2019

File:

PDF, 44.61 MB

2019

3

Bound Layer Polymer Behavior on Graphene and Graphene Oxide Nanosheets

Kritikos, Georgios, Rissanou, Anastassia N., Harmandaris, Vagelis, Karatasos, Kostas

Journal:

Year:

2020

File:

PDF, 9.92 MB

2020

4

Structure, Dynamics, and Apparent Glass Transition of Stereoregular Poly(methyl methacrylate)/Graphene Interfaces through Atomistic Simulations

Behbahani, Alireza F., Vaez Allaei, S. Mehdi, Motlagh, Ghodratollah H., Eslami, Hossein, Harmandaris, Vagelis A.

Journal:

Year:

2018

Language:

english

File:

PDF, 3.78 MB

english, 2018

5

Path space force matching and relative entropy methods for coarse-graining molecular systems at transient regimes

Kalligiannaki, Evangelia, Katsoulakis, Markos, Plechac, Petr, Harmandaris, Vagelis

Journal:

Procedia Computer Science

Year:

2018

Language:

english

File:

PDF, 491 KB

english, 2018

6

Spatio-temporal Heterogeneities in Nanosegregated Single-molecule Polymeric Nanoparticles

Bacova, Petra, Glynos, Emmanouil, Anastasiadis, Spiros H, Harmandaris, Vagelis

Journal:

Year:

2020

Language:

english

File:

PDF, 4.22 MB

english, 2020

7

Multiscale modeling of soft matter: scaling of dynamics

Fritz, Dominik, Koschke, Konstantin, Harmandaris, Vagelis A., van der Vegt, Nico F. A., Kremer, Kurt

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.82 MB

english, 2011

8

Hierarchical Multiscale Modeling of Polymer–Solid Interfaces: Atomistic to Coarse-Grained Description and Structural and Conformational Properties of Polystyrene–Gold Systems

Johnston, Karen, Harmandaris, Vagelis

Journal:

Year:

2013

Language:

english

File:

PDF, 1.51 MB

english, 2013

9

Molecular dynamics of polyisoprene/polystyrene oligomer blends: The role of self-concentration and fluctuations on blend dynamics

Harmandaris, Vagelis, Doxastakis, Manolis

Journal:

The Journal of Chemical Physics

Year:

2013

Language:

english

File:

PDF, 1.38 MB

english, 2013

10

Effect of macromolecular architecture on the self-assembly behavior of copolymers in a selective polymer host

Bačová, Petra, Foskinis, Romanos, Glynos, Emmanouil, Rissanou, Anastassia N., Anastasiadis, Spiros H., Harmandaris, Vagelis

Journal:

Year:

2018

Language:

english

File:

PDF, 5.68 MB

english, 2018

11

Self-Assembly of Alanine-Isoleucine and Isoleucine-Isoleucine Dipeptides through Atomistic Simulations and Experiments

Rissanou, Anastassia N., Simatos, Georgios, Siachouli, Panagiota, Harmandaris, Vagelis, Mitraki, Anna

Journal:

Journal of Physical Chemistry B

Year:

2020

File:

PDF, 1.85 MB

2020

12

Dynamic Heterogeneity in Fully Miscible Blends of Polystyrene with Oligostyrene

Harmandaris, Vagelis A., Kremer, Kurt, Floudas, George

Journal:

Physical Review Letters

Year:

2013

Language:

english

File:

PDF, 1.16 MB

english, 2013

13

AIP Conference Proceedings [Author(s) VIII INTERNATIONAL CONFERENCE ON “TIMES OF POLYMERS AND COMPOSITES”: From Aerospace to Nanotechnology - Naples, Italy (19–23 June 2016)] - Atomistic simulation of graphene-based polymer nanocomposites

Rissanou, Anastassia N., Bačová, Petra, Harmandaris, Vagelis

Year:

2016

Language:

english

File:

PDF, 322 KB

english, 2016

14

The geometry of generalized force matching and related information metrics in coarse-graining of molecular systems

Kalligiannaki, Evangelia, Harmandaris, Vagelis, Katsoulakis, Markos A., Plecháč, Petr

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1001 KB

english, 2015

15

Parametric sensitivity analysis for stochastic molecular systems using information theoretic metrics

Tsourtis, Anastasios, Pantazis, Yannis, Katsoulakis, Markos A., Harmandaris, Vagelis

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.42 MB

english, 2015

16

Detailed Atomistic Simulation of a Polymer Melt/Solid Interface: Structure, Density, and Conformation of a Thin Film of Polyethylene Melt Adsorbed on Graphite

Daoulas, Kostas Ch., Harmandaris, Vagelis A., Mavrantzas, Vlasis G.

Journal:

Year:

2005

Language:

english

File:

PDF, 500 KB

english, 2005

17

Predicting polymer dynamics at multiple length and time scales

Harmandaris, Vagelis A., Kremer, Kurt

Journal:

Year:

2009

Language:

english

File:

PDF, 708 KB

english, 2009

18

Atomistic molecular dynamics simulation of the temperature and pressure dependences of local and terminal relaxations in cis-1,4-polybutadiene

Tsolou, Georgia, Harmandaris, Vagelis A., Mavrantzas, Vlasis G.

Journal:

The Journal of Chemical Physics

Year:

2006

Language:

english

File:

PDF, 578 KB

english, 2006

19

AIP Conference Proceedings [AIP Publishing LLC TIMES OF POLYMERS (TOP) AND COMPOSITES 2014: Proceedings of the 7th International Conference on Times of Polymers (TOP) and Composites - Ischia, Italy (22–26 June 2014)] - A molecular dynamics study of polymer/graphene interfacial systems

Rissanou, Anastassia N., Harmandaris, Vagelis

Year:

2014

Language:

english

File:

PDF, 513 KB

english, 2014

20

Properties of short polystyrene chains confined between two gold surfaces through a combined density functional theory and classical molecular dynamics approach

Johnston, Karen, Harmandaris, Vagelis

Journal:

Year:

2012

Language:

english

File:

PDF, 1.26 MB

english, 2012

21

Effect of Solvent on the Self-Assembly of Dialanine and Diphenylalanine Peptides

Rissanou, Anastassia N., Georgilis, Evangelos, Kasotakis, Emmanouil, Mitraki, Anna, Harmandaris, Vagelis

Journal:

Journal of Physical Chemistry B

Year:

2013

Language:

english

File:

PDF, 2.92 MB

english, 2013

22

Path-space variational inference for non-equilibrium coarse-grained systems

Harmandaris, Vagelis, Kalligiannaki, Evangelia, Katsoulakis, Markos, Plecháč, Petr

Journal:

Journal of Computational Physics

Year:

2016

Language:

english

File:

PDF, 723 KB

english, 2016

23

Coarse-graining of polyisoprene melts using inverse Monte Carlo and local density potentials

Shahidi, Nobahar, Chazirakis, Antonis, Harmandaris, Vagelis, Doxastakis, Manolis

Journal:

The Journal of Chemical Physics

Year:

2020

Language:

english

File:

PDF, 3.65 MB

english, 2020

24

Size and Shape Characteristics of Polystyrene and Poly(ethylene oxide) Star Polymer Melts Studied By Atomistic Simulations

Gkolfi, Eirini, BaÄovÃ¡, Petra, Harmandaris, Vagelis

Journal:

Macromolecular Theory and Simulations

Year:

2020

File:

PDF, 1.64 MB

2020

25

Data-driven uncertainty quantification for systematic coarse-grained models

Jin, Tangxin, Chazirakis, Anthony, Kalligiannaki, Evangelia, Harmandaris, Vagelis, Katsoulakis, Markos A.

Journal:

Year:

2020

File:

PDF, 6.29 MB

2020

26

Temperature and Pressure Dependence of Polystyrene Dynamics through Molecular Dynamics Simulations and Experiments

Harmandaris, Vagelis A., Floudas, George, Kremer, Kurt

Journal:

Year:

2011

Language:

english

File:

PDF, 2.62 MB

english, 2011

27

A novel method for measuring the bending rigidity of model lipid membranes by simulating tethers

Harmandaris, Vagelis A., Deserno, Markus

Journal:

The Journal of Chemical Physics

Year:

2006

Language:

english

File:

PDF, 400 KB

english, 2006

28

Comparison Between Coarse-Graining Models for Polymer Systems: Two Mapping Schemes for Polystyrene

Vagelis A. Harmandaris, Dirk Reith, Nico F. A. van der Vegt, Kurt Kremer

Journal:

Macromolecular Chemistry and Physics

Year:

2007

Language:

english

File:

PDF, 416 KB

english, 2007

29

Quantitative Analysis on the Validity of a Coarse-Grained Model for Nonequilibrium Polymeric Liquids under Flow

Baig, Chunggi, Harmandaris, Vagelis A.

Journal:

Year:

2010

Language:

english

File:

PDF, 1.95 MB

english, 2010

30

Hierarchical simulations of hybrid polymer–solid materials

Johnston, Karen, Harmandaris, Vagelis

Journal:

Year:

2013

Language:

english

File:

PDF, 715 KB

english, 2013

31

Edge-Functionalized Graphene as a Nanofiller: Molecular Dynamics Simulation Study

Bačová, Petra, Rissanou, Anastassia N., Harmandaris, Vagelis

Journal:

Year:

2015

Language:

english

File:

PDF, 4.51 MB

english, 2015

32

Aggregation and vesiculation of membrane proteins by curvature-mediated interactions

Reynwar, Benedict J., Illya, Gregoria, Harmandaris, Vagelis A., Müller, Martin M., Kremer, Kurt, Deserno, Markus

Journal:

Year:

2007

Language:

english

File:

PDF, 871 KB

english, 2007

33

Quantitative study of equilibrium and non-equilibrium polymer dynamics through systematic hierarchical coarse-graining simulations

Harmandaris, Vagelis A.

Journal:

Korea-Australia Rheology Journal

Year:

2014

Language:

english

File:

PDF, 747 KB

english, 2014

34

Equilibration and Deformation of Amorphous Polystyrene: Scale-jumping Simulational Approach

Tim Mulder, Vagelis A. Harmandaris, Alexey V. Lyulin, Nico F. A. van der Vegt, Bart Vorselaars, Matthias A. J. Michels

Journal:

Macromolecular Theory and Simulations

Year:

2008

Language:

english

File:

PDF, 541 KB

english, 2008

35

Properties of Nanographene in Polymer Nanocomposites through Molecular Simulations: Dynamics and Anisotropic Brownian Motion

Rissanou, Anastassia, Bacova, Petra, Harmandaris, Vagelis

Journal:

Physical Chemistry Chemical Physics

Year:

2019

Language:

english

File:

PDF, 1.83 MB

english, 2019

36

Backmapping coarse-grained macromolecules: An efficient and versatile machine learning approach

Li, Wei, Burkhart, Craig, PoliÅska, Patrycja, Harmandaris, Vagelis, Doxastakis, Manolis

Journal:

The Journal of Chemical Physics

Year:

2020

File:

PDF, 3.50 MB

2020

37

Atomistic Molecular Dynamics Simulation of Polydisperse Linear Polyethylene Melts

Harmandaris, Vagelis A., Mavrantzas, Vlasis G., Theodorou, Doros N.

Journal:

Year:

1998

Language:

english

File:

PDF, 120 KB

english, 1998

38

A Molecular Dynamics Study of Polymer/Graphene Nanocomposites

Rissanou, Anastassia N., Harmandaris, Vagelis

Journal:

Macromolecular Symposia

Year:

2013

Language:

english

File:

PDF, 278 KB

english, 2013

39

Properties of Benzene Confined between Two Au(111) Surfaces Using a Combined Density Functional Theory and Classical Molecular Dynamics Approach

Johnston, Karen, Harmandaris, Vagelis

Journal:

The Journal of Physical Chemistry C

Year:

2011

Language:

english

File:

PDF, 4.54 MB

english, 2011

40

Structural and Dynamical Properties of Polystyrene Thin Films Supported by Multiple Graphene Layers

Rissanou, Anastassia N., Harmandaris, Vagelis

Journal:

Year:

2015

Language:

english

File:

PDF, 2.17 MB

english, 2015

41

Dynamics of various polymer–graphene interfacial systems through atomistic molecular dynamics simulations

Rissanou, Anastassia N., Harmandaris, Vagelis

Journal:

Year:

2014

Language:

english

File:

PDF, 1.77 MB

english, 2014

42

Molecular Simulation Via Connectivity-altering Monte Carlo and Scale-jumping Methods: Application to Amorphous Polystyrene

Tim Mulder, Vagelis A. Harmandaris, Alexey V. Lyulin, Nico F. A. van der Vegt, M. A. J. Michels

Journal:

Macromolecular Theory and Simulations

Year:

2008

Language:

english

File:

PDF, 563 KB

english, 2008

43

Temperature and Pressure Effects on Local Structure and Chain Packing in cis-1,4-Polybutadiene from Detailed Molecular Dynamics Simulations

Georgia Tsolou, Vagelis A. Harmandaris, Vlasis G. Mavrantzas

Journal:

Macromolecular Theory and Simulations

Year:

2006

Language:

english

File:

PDF, 393 KB

english, 2006

44

Dynamics and Structure of Monolayer Polymer Crystallites on Graphene

Gulde, Max, Rissanou, Anastassia N., Harmandaris, Vagelis, Mueller, Marcus, Schäfer, Sascha, Ropers, Claus

Journal:

Year:

2016

Language:

english

File:

PDF, 1.77 MB

english, 2016

45

Structural and Conformational Properties of Poly(ethylene oxide)/Silica Nanocomposites: Effect of Confinement

Rissanou, Anastassia N., Papananou, Hellen, Petrakis, Vyron S., Doxastakis, Manolis, Andrikopoulos, Konstantinos S., Voyiatzis, George A., Chrissopoulou, Kiriaki, Harmandaris, Vagelis, Anastasiadis, S

Journal:

Year:

2017

Language:

english

File:

PDF, 4.46 MB

english, 2017

46

Molecular Dynamics Simulation of a Polymer Melt/Solid Interface: Local Dynamics and Chain Mobility in a Thin Film of Polyethylene Melt Adsorbed on Graphite

Harmandaris, Vagelis A., Daoulas, Kostas Ch., Mavrantzas, Vlasis G.

Journal:

Year:

2005

Language:

english

File:

PDF, 866 KB

english, 2005

47

Structure and Conformation of Stereoregular Poly(methyl methacrylate) Chains Adsorbed on Graphene Oxide and Reduced Graphene Oxide via Atomistic Simulations

Behbahani, Alireza F., Motlagh, G. Hashemi, Vaez Allaei, S. Mehdi, Harmandaris, Vagelis A.

Journal:

Year:

2019

File:

PDF, 3.48 MB

2019

48

Conformations and Dynamics of Polymer Chains in Cis and Trans Polybutadiene/Silica Nanocomposites through Atomistic Simulations: From the Unentangled to the Entangled Regime

Behbahani, Alireza F., Rissanou, Anastassia, Kritikos, Giorgos, Doxastakis, Manolis, Burkhart, Craig, PoliÅska, Patrycja, Harmandaris, Vagelis A.

Journal:

Year:

2020

File:

PDF, 7.60 MB

2020

49

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

Georgia Tsolou, Vagelis A. Harmandaris, Vlasis G. Mavrantzas

Journal:

Journal of Non-Newtonian Fluid Mechanics

Year:

2008

Language:

english

File:

PDF, 935 KB

english, 2008

50

Self-Consistent-Field Study of Compressible Semiflexible Melts Adsorbed on a Solid Substrate and Comparison with Atomistic Simulations

Daoulas, Kostas Ch., Theodorou, Doros N., Harmandaris, Vagelis A., Karayiannis, Nikos Ch., Mavrantzas, Vlasis G.

Journal:

Year:

2005

Language:

english

File:

PDF, 273 KB

english, 2005

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