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Mostrati risultati da 1 a 50 di 129
Titolo Data di pubblicazione Autori File
Modeling of the Electrostatic Interaction and Catalytic Activity of [NiFe] Hydrogenases on a Planar Electrode 1-gen-2022 RUÍZ RODRÍGUEZ, M. A.CASALEGNO, M.RAOS, G. +
Fracture in Silica/Butadiene Rubber: A Molecular Dynamics View of Design–Property Relationships 1-gen-2021 David, AlessioCasalegno, MosèRaos, Guido +
Polymer-Mediated Adhesion: Nanoscale Surface Morphology and Failure Mechanisms 1-gen-2021 Baggioli, AlbertoCasalegno, MosèDavid, AlessioPasquini, MartaRaos, Guido
Identification of viable TCDD access pathways to human AhR PAS-B ligand binding domain 1-gen-2021 Casalegno M.Raos G. +
Towards realistic simulations of polymer networks: tuning vulcanisation and mechanical properties 1-gen-2021 David, AlessioRaos, Guido +
Polymer Adhesion: Seeking New Solutions for an Old Problem 1-gen-2021 Raos, Guido +
Buffered accelerated weathering of limestone for storing CO2: Chemical background 1-gen-2021 Caserini S.Righi D.Raos G.Campo F.De Marco S.Varliero S.Grosso M. +
SEPARAZIONE DI CARICA IN MISCELE DI MATERIALI ORGANICI: VALE LA LEGGE DI COULOMB? 1-gen-2020 Raos, Guido
Quo Vadis, Macromolecular Science? Reflections by the IUPAC Polymer Division on the Occasion of the Staudinger Centenary 1-gen-2020 Raos, Guido +
Magnetic Resonance Imaging and Molecular Dynamics Characterization of Ionic Liquid in Poly(ethylene oxide)-Based Polymer Electrolytes 1-gen-2020 Casalegno M.Castiglione F.Raos G.Mele A. +
A Coarse-Grained Force Field for Silica–Polybutadiene Interfaces and Nanocomposites 1-gen-2020 David, AlessioPasquini, MartaRaos, Guido +
Tunable interaction potentials and morphology of polymer–nanoparticle blends 1-gen-2020 Pasquini, MartaRaos, Guido
Modelling crystal polymorphs and related phase transitions in semiconducting polymers: poly(3-alkylthiophenes) 1-gen-2019 M. CasalegnoG. RaosA. FamulariS. V. Meille +
Atomistic modeling of solid-state phase transitions in poly(3-alkylthiophenes): from form II to form I polymorphs. 1-gen-2019 Casalegno, M.Famulari, A.Raos, G.Meille, S. V. +
Evidence of superdiffusive nanoscale motion in anionic polymeric hydrogels: Analysis of PGSE-NMR data and comparison with drug release properties 1-gen-2019 F. CastiglioneM. CasalegnoM. FerroF. RossiG. RaosA. Mele
Molecular geometry and molecular graphics: Natta's polypropylene and beyond 1-gen-2019 Guido Raos
All-Atom Model of Atactic 2-Vinyl Pyridine Polymer: Structural Properties Investigation by Molecular Dynamics Simulations 1-gen-2019 David, AlessioRaos, Guido +
Atomistic Simulation of Phase Transitions and Charge Mobility for the Organic Semiconductor Ph-BTBT-C10 1-gen-2019 Baggioli A.Casalegno M.Raos G. +
Viscoelasticity of Short Polymer Liquids from Atomistic Simulations 1-gen-2019 DAVID, ALESSIORaos, Guido +
Influence of wall heterogeneity on nanoscopically confined polymers 1-gen-2019 Pastore, RaffaeleDavid, AlessioCasalegno, MosèRaos, Guido +
Modelling crystalline phase transitions in poly(3-alkylthiophenes) 1-gen-2018 Mosè CasalegnoAntonino FamulariGuido RaosStefano Valdo Meille
Atomistic modelling of entropy driven phase transitions between different crystal modifications in polymers: the case of poly(3-alkylthiophenes) 1-gen-2018 Casalegno, MosèNicolini, TommasoFamulari, AntoninoRaos, GuidoMeille, Stefano V +
Modeling solid state transitions in poly(3-alkylthiophenes) 1-gen-2018 M. CasalegnoA. FamulariG. RaosS. V. Meille
Effects of chemically heterogeneous nanoparticles on polymer dynamics: Insights from molecular dynamics simulations 1-gen-2018 PASTORE, RAFFAELERaos, Guido +
From Nanoscale to Microscale: Crossover in the Diffusion Dynamics Within Two Pyrrolidinium-Based Ionic Liquids 1-gen-2017 Casalegno, Mose'RAOS, GUIDOCASTIGLIONE, FRANCAMELE, ANDREA +
Origin of Charge Separation at Organic Photovoltaic Heterojunctions: A Mesoscale Quantum Mechanical View 1-gen-2017 CASALEGNO, MOSE'RAOS, GUIDO +
Surface Reconstructions in Organic Crystals: Simulations of the Effect of Temperature and Defectivity on Bulk and (001) Surfaces of 2,2′:6′,2″-Ternaphthalene 1-gen-2016 CASALEGNO, MOSE'RAOS, GUIDO +
Association and diffusion of Li+ in carboxymethylcellulose solutions with application to environmentally friendly Li-ion batteries: a combined Molecular Dynamics and NMR study 1-gen-2016 CASALEGNO, MOSE'CASTIGLIONE, FRANCAPASSARELLO, MARCOMELE, ANDREARAOS, GUIDO +
From dioxin to dioxin congeners: understanding the differences in hydrophobic aggregation in water and absorption into lipid membranes by means of atomistic simulations 1-gen-2016 CASALEGNO, MOSE'RAOS, GUIDO +
Molecular Dynamics Simulation on Physical Properties of Liquid Lead, Bismuth and Lead-bismuth Eutectic (LBE) 1-gen-2016 RAOS, GUIDOCAVALLOTTI, CARLO ALESSANDRO +
Hydrophobic aggregation and collective absorption of dioxin into lipid membranes: insights from atomistic simulations 1-gen-2015 CASALEGNO, MOSE'RAOS, GUIDO +
The effect of donor content on the efficiency of P3HT:PCBM bilayers: optical and photocurrent spectral data analyses 1-gen-2015 CASALEGNO, MOSE'RAOS, GUIDO +
17O NMR: A "Rare and Sensitive" Probe of Molecular Interactions and Dynamics 1-gen-2015 CASTIGLIONE, FRANCAMELE, ANDREARAOS, GUIDO
Glassy dynamics of a polymer monolayer on a heterogeneous disordered substrate 1-gen-2015 RAOS, GUIDO +
Pyrrolidinium-Based Ionic Liquids Doped with Lithium Salts: How Does Li+ Coordination Affect Its Diffusivity? 1-gen-2014 CASTIGLIONE, FRANCAFAMULARI, ANTONINORAOS, GUIDOMEILLE, STEFANO VALDOMELE, ANDREA +
Electron transport in crystalline PCBM-like fullerene derivatives: a comparative computational study 1-gen-2014 IDE', JULIENCASALEGNO, MOSE'MEILLE, STEFANO VALDORAOS, GUIDO +
Impact of Interaction Strength and Surface Heterogeneity on the Dynamics of Adsorbed Polymers 1-gen-2014 RAOS, GUIDOIDE', JULIEN
Monomer conformations for poly(3-alkylthiophene) atomistic models 1-gen-2013 FAMULARI, ANTONINOBAGGIOLI, ALBERTORAOS, GUIDOMEILLE, STEFANO VALDO
Polymorphism in organic electronic materials: PCBM as a case study 1-gen-2013 RAOS, GUIDOMosè CasalegnoFAMULARI, ANTONINOMEILLE, STEFANO VALDO +
Regioregular Poly(3-octylthiophene): Diffraction studies and computational modeling 1-gen-2013 NICOLINI, TOMMASORAOS, GUIDOBAGGIOLI, ALBERTOMosè CasalegnoFAMULARI, ANTONINOMEILLE, STEFANO VALDO +
Substituted fullerenes in the solid state: phenyl-C61- butyric acid methyl ester and its cocrystals 1-gen-2013 NICOLINI, TOMMASORAOS, GUIDOFAMULARI, ANTONINOMEILLE, STEFANO VALDO
An Effective Two-Orbital Quantum Chemical Model for Organic Photovoltaic Materials 1-gen-2013 RAOS, GUIDOCASALEGNO, MOSE'IDE', JULIEN
Pulling Polymers on Energetically Disordered Surfaces: Molecular Dynamics Tests of Linear and Non-linear Response 1-gen-2013 RAOS, GUIDO +
Improving the efficiency of P3HT:perylene diimide solar cells via bay-substitution with fused aromatic rings 1-gen-2013 FAMULARI, ANTONINORAOS, GUIDO +
Pyrazolium- versus imidazolium-based ionic liquids: Structure, dynamics and physicochemical properties 1-gen-2013 MENDOLA, DANIELECASTIGLIONE, FRANCAFAMULARI, ANTONINORAOS, GUIDOMELE, ANDREA +
Intramolecular CH/π interactions in alkylaromatics: Monomer conformations for poly(3-alkylthiophene) atomistic models 1-gen-2013 BAGGIOLI, ALBERTOMEILLE, STEFANO VALDORAOS, GUIDOFAMULARI, ANTONINO +
Computational 17O-NMR spectroscopy of organic acids and peracids: comparison of solvation models 1-gen-2013 BAGGIOLI, ALBERTOCASTIGLIONE, FRANCARAOS, GUIDO +
Solvent-free phenyl-C61-butyric acid methyl ester (PCBM) from clathrates: insights for organic photovoltaics from crystal structures and molecular dynamics 1-gen-2013 CASALEGNO, MOSE'NICOLINI, TOMMASORAOS, GUIDOMEILLE, STEFANO VALDO +
Numerical simulation of photocurrent generation in bilayer organic solar cells: Comparison of master equation and kinetic Monte Carlo approaches 1-gen-2013 CASALEGNO, MOSE'RAOS, GUIDO +
Unexpected Inversion in Preferential Stability of Gauche Over Anti Conformers of Alkylaromatics’Side Chains 1-gen-2012 FAMULARI, ANTONINOBAGGIOLI, ALBERTOMEILLE, STEFANO VALDORAOS, GUIDO
Mostrati risultati da 1 a 50 di 129
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