Strong electronic polarization of the C60 fullerene by imidazolium-based ionic liquids: accurate insights from Born-Oppenheimer molecular dynamic simulations

scientific article published on 27 May 2015

Strong electronic polarization of the C60 fullerene by imidazolium-based ionic liquids: accurate insights from Born-Oppenheimer molecular dynamic simulations is …
instance of (P31):
scholarly articleQ13442814

External links are
P356DOI10.1039/C5CP00350D
P698PubMed publication ID26013209

P2093author name stringVitaly V Chaban
Eudes Eterno Fileti
P2860cites workDevelopment of the Colle-Salvetti correlation-energy formula into a functional of the electron densityQ21708802
Density-functional exchange-energy approximation with correct asymptotic behaviorQ21709057
Encapsulation of diatomic molecules in fullerene C60: implications for their main propertiesQ35386457
Silica surface features and their role in the adsorption of biomolecules: computational modeling and experimentsQ38071659
Baiting proteins with C60.Q39886723
Covalent Linking Greatly Enhances Photoinduced Electron Transfer in Fullerene-Quantum Dot Nanocomposites: Time-Domain Ab Initio StudyQ40624604
Imidazolium Ionic Liquid Helps to Disperse Fullerenes in WaterQ42214847
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-PuQ43084146
Time-resolved fluorescence studies of fullerene derivativesQ43870999
Note on the free energy of transfer of fullerene C60 simulated by using classical potentials.Q44447345
Interaction of pristine and functionalized carbon nanotubes with lipid membranesQ45892808
Determining atom-centered monopoles from molecular electrostatic potentials. The need for high sampling density in formamide conformational analysisQ51197836
Interactions of a water-soluble fullerene derivative with amyloid-β protofibrils: dynamics, binding mechanism, and the resulting salt-bridge disruption.Q52650461
The role of charge transfer in the energy level alignment at the pentacene/C60 interface.Q52880018
Tuning the dielectric properties of organic semiconductors via salt doping.Q53314341
Mechanism of taq DNA polymerase inhibition by fullerene derivatives: insight from computer simulations.Q54296659
Bonded-atom fragments for describing molecular charge densitiesQ56228320
Room-Temperature Ionic Liquids: Solvents for Synthesis and Catalysis. 2Q57390172
Polarizability of fullerene [2+2]-dimers: a DFT studyQ57941446
Mutual Interplay of Light Harvesting and Triplet Sensitizing in a Perylene Bisimide Antenna−Fullerene DyadQ58215055
P433issue24
P407language of work or nameEnglishQ1860
P921main subjectfullereneQ178026
P304page(s)15739-15745
P577publication date2015-05-27
P1433published inPhysical Chemistry Chemical PhysicsQ3018671
P1476titleStrong electronic polarization of the C60 fullerene by imidazolium-based ionic liquids: accurate insights from Born-Oppenheimer molecular dynamic simulations
P478volume17

Reverse relations

Q38942934The tricyanomethanide anion favors low viscosity of the pure ionic liquid and its aqueous mixturescites workP2860

Search more.