Search filters

List of works by Guido Raos

A solid state density functional study of crystalline thiophene-based oligomers and polymers

scientific article published on 30 November 2012

An Effective Two-Orbital Quantum Chemical Model for Organic Photovoltaic Materials

scientific article published on 01 January 2014

Association and Diffusion of Li(+) in Carboxymethylcellulose Solutions for Environmentally Friendly Li-ion Batteries

scientific article

Atomistic modelling of entropy driven phase transitions between different crystal modifications in polymers: the case of poly(3-alkylthiophenes)

scientific article published on 01 November 2018

Blending ionic liquids: how physico-chemical properties change

scientific article published on 18 January 2010

Computational 17O-NMR spectroscopy of organic acids and peracids: comparison of solvation models

scientific article

Conformational Analysis of 2,2‘-Bithiophene: A1H Liquid Crystal NMR Study Using the13C Satellite Spectra

scientific article published on 01 November 2005

Effects of chemically heterogeneous nanoparticles on polymer dynamics: insights from molecular dynamics simulations.

scientific article published on 19 January 2018

Equilibrium dynamics of an associating polymer melt in narrow slits by computer simulation

scientific article published on 30 March 2007

Free energies of molecular crystal surfaces by computer simulation: application to tetrathiophene

scientific article published on 01 February 2006

From Nanoscale to Microscale: Crossover in the Diffusion Dynamics within Two Pyrrolidinium-Based Ionic Liquids.

scientific article published on 4 October 2017

From dioxin to dioxin congeners: understanding the differences in hydrophobic aggregation in water and absorption into lipid membranes by means of atomistic simulations

scientific article published on 17 June 2016

Functionalized Oligothiophenes for Optoelectronic Applications: 3‘,4‘,3‘ ‘‘,4‘ ‘‘-Tetra [(methoxycarbonyl)methyl]-2,2‘:5‘,2‘ ‘:5‘ ‘,2‘ ‘‘:5‘ ‘‘,2‘ ‘‘ ‘-quinquithiophene and Related Polymers

Glassy dynamics of a polymer monolayer on a heterogeneous disordered substrate

scientific article published on 01 November 2015

Hydrophobic aggregation and collective absorption of dioxin into lipid membranes: insights from atomistic simulations

scientific article published on 11 December 2014

Influence of wall heterogeneity on nanoscopically confined polymers

scientific article published on 01 January 2019

Interaction of water with the model ionic liquid [bmim][BF4]: molecular dynamics simulations and comparison with NMR data

scientific article

Intramolecular CH/π interactions in alkylaromatics: Monomer conformations for poly(3-alkylthiophene) atomistic models

Magnetic Resonance Imaging and Molecular Dynamics Characterization of Ionic Liquid in Poly(ethylene oxide)-Based Polymer Electrolytes

scientific article published on 30 April 2020

Methodological assessment of kinetic Monte Carlo simulations of organic photovoltaic devices: the treatment of electrostatic interactions

scientific article published in March 2010

Modeling of molecular packing and conformation in oligofluorenes

scientific article published on 01 March 2006

Molecular dynamics simulation of rupture in glassy polymer bridges within filler aggregates

scientific article published on 5 October 2012

Molecular modeling of crystalline alkylthiophene oligomers and polymers.

scientific article published in February 2010

Nonequilibrium simulations of filled polymer networks: searching for the origins of reinforcement and nonlinearity

scientific article published on 01 February 2011

Numerical simulation of photocurrent generation in bilayer organic solar cells: Comparison of master equation and kinetic Monte Carlo approaches

scientific article

Organic peracids: a structural puzzle for 17O NMR and ab initio chemical shift calculations

scientific article

Organic−Organic Epitaxy of Incommensurate Systems: Quaterthiophene on Potassium Hydrogen Phthalate Single Crystals

scientific article published in October 2006

Pyrazolium- versus imidazolium-based ionic liquids: structure, dynamics and physicochemical properties

scientific article published on 3 January 2013

Pyrrolidinium-based ionic liquids doped with lithium salts: how does Li(+) coordination affect its diffusivity?

scientific article published on 17 November 2014

Role of desorption in the growth process of molecular organic thin films

scientific article published on 01 April 2005

Sliding friction between polymer surfaces: a molecular interpretation

scientific article published in April 2006

Solvent-free phenyl-C61-butyric acid methyl ester (PCBM) from clathrates: insights for organic photovoltaics from crystal structures and molecular dynamics

scientific article published on 11 April 2013

Structural organization and transport properties of novel pyrrolidinium-based ionic liquids with perfluoroalkyl sulfonylimide anions.

scientific article published in August 2009

Structure of an associating polymer melt in a narrow slit by molecular dynamics simulation

scientific article published on 01 September 2005

Surface Reconstructions in Organic Crystals: Simulations of the Effect of Temperature and Defectivity on Bulk and (001) Surfaces of 2,2':6',2″-Ternaphthalene

scientific article published on 2 December 2015

The Local Structure of Ionic Liquids: Cation–Cation NOE Interactions and Internuclear Distances in Neat [BMIM][BF4] and [BDMIM][BF4]

scientific article published on 01 February 2006

The effect of donor content on the efficiency of P3HT:PCBM bilayers: optical and photocurrent spectral data analyses.

scientific article published on 10 December 2014

Tunable interaction potentials and morphology of polymer-nanoparticle blends

scientific article published on 01 May 2020

Paulina is supported by:

About Paulina

Help