| People | Locations | Statistics |
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| Naji, M. |
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| Motta, Antonella |
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| Aletan, Dirar |
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| Mohamed, Tarek |
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| Ertürk, Emre |
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| Taccardi, Nicola |
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| Kononenko, Denys |
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| Petrov, R. H. | Madrid |
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| Alshaaer, Mazen | Brussels |
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| Bih, L. |
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| Casati, R. |
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| Muller, Hermance |
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| Kočí, Jan | Prague |
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| Šuljagić, Marija |
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| Kalteremidou, Kalliopi-Artemi | Brussels |
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| Azam, Siraj |
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| Ospanova, Alyiya |
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| Blanpain, Bart |
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| Ali, M. A. |
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| Popa, V. |
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| Rančić, M. |
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| Ollier, Nadège |
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| Azevedo, Nuno Monteiro |
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| Landes, Michael |
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| Rignanese, Gian-Marco |
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Carbone, Paola
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (11/11 displayed)
- 2019Calculation of the work of adhesion of polyisoprene on graphite by molecular dynamics simulationscitations
- 2019Amphiphilic copolymers change the nature of the ordered-to-disordered phase transition of lipid membranes from discontinuous to continuouscitations
- 2018Computational Characterisation of Dried and Hydrated Graphene Oxide Membranescitations
- 2017Reversible structural transition in nanoconfined icecitations
- 2009Backmapping coarse-grained polymer models under sheared nonequilibrium conditionscitations
- 2009Backmapping coarse-grained polymer models under sheared nonequilibrium conditionscitations
- 2008Hydrogen bonding and dynamic crossover in polyamide-66: A molecular dynamics simulation studycitations
- 2007Viscosity and structural alteration of a coarse-grained model of polystyrene under steady shear flow studied by reverse nonequilibrium molecular dynamicscitations
- 2006Glass transition temperature and chain flexibility of ethylene-norbornene copolymers from molecular dynamics simulationscitations
- 2003Ab initio molecular modeling of 13C NMR chemical shifts of polymers. 2. Propene-norbornene copolymerscitations
- 2002Ab initio molecular modeling of 13C NMR chemical shifts of polymers. 1. Ethylene-norbornene copolymerscitations
Places of action
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article
Ab initio molecular modeling of 13C NMR chemical shifts of polymers. 1. Ethylene-norbornene copolymers
Abstract
Cycloolefin copolymers (COC) have recently raised much interest because of their excellent thermal and optical properties, largely determined by the chain composition and stereochemistry. Previous force-field computations allowed us to define the main conformational characteristics of ethylene-norbornene (E-N) copolymers and to contribute to the elucidation of their microstructure on the basis of empirical relationships between conformation and 13C nuclear magnetic resonance (NMR) chemical shifts. A thorough test of ab initio 13C chemical shifts computations [gauge-invariant atomic orbitals (GIAO)] on known cases shows that the agreement with experimental data is quite good, especially with the MPW1PW91 density functional theory (DFT), using the 6-311 + G(2d,p) basis set on properly energy-minimized structures. We applied this method on proper model compounds to confirm the signal assignment of the spectra of E-N copolymers in the presence of norbornene microblocks, where strong effects arising from ring distortions are expected to occur. The results nicely confirm the latest assignment of norbornene signals belonging to ENNE sequences. This shows the great potentialities of GIAO/DFT computations with regard to complex spectra interpretation and polymer microstructural investigations.