"77289" . . "51" . "Kupka, T." . "He-3 NMR: from free gas to its encapsulation in fullerene" . . . "0749-1581" . "Kaminsk\u00FD, Jakub" . . . "The He-3 nuclear magnetic shieldings were calculated for single helium atom, its dimer, simple models of fullerene cages (He@C-n), and single wall carbon nanotubes. The performances of several levels of theory (HF, MP2, DFT-VSXC, CCSD, CCSD(T), and CCSDT) were tested. Two sets of polarization-consistent basis sets were used (pcS-n and aug-pcS-n), and an estimate of He-3 nuclear magnetic shieldings in the complete basis set limit using a two-parameter fit was established. Theoretical He-3 results reproduced accurately previously reported theoretical values for helium gas, dimer, and helium probe inside several fullerene cages. Excellent agreement with experimental values was achieved. He-3 nuclear magnetic shieldings of single helium atom approaching various points of benzene ring were tested, and an impact of He-3 confinement within fullerene cages of different size on the He-3 chemical shift was determined." . "He-3 NMR: from free gas to its encapsulation in fullerene"@en . "8" . "The He-3 nuclear magnetic shieldings were calculated for single helium atom, its dimer, simple models of fullerene cages (He@C-n), and single wall carbon nanotubes. The performances of several levels of theory (HF, MP2, DFT-VSXC, CCSD, CCSD(T), and CCSDT) were tested. Two sets of polarization-consistent basis sets were used (pcS-n and aug-pcS-n), and an estimate of He-3 nuclear magnetic shieldings in the complete basis set limit using a two-parameter fit was established. Theoretical He-3 results reproduced accurately previously reported theoretical values for helium gas, dimer, and helium probe inside several fullerene cages. Excellent agreement with experimental values was achieved. He-3 nuclear magnetic shieldings of single helium atom approaching various points of benzene ring were tested, and an impact of He-3 confinement within fullerene cages of different size on the He-3 chemical shift was determined."@en . "Stach\u00F3w, M." . "4"^^ . . . "6"^^ . "GB - Spojen\u00E9 kr\u00E1lovstv\u00ED Velk\u00E9 Brit\u00E1nie a Severn\u00EDho Irska" . "10.1002/mrc.3972" . . "He-3 NMR: from free gas to its encapsulation in fullerene" . "1"^^ . . . "000321342400003" . . "I, P(GAP208/11/0105)" . "RIV/61388963:_____/13:00394692!RIV14-GA0-61388963" . . "He-3 NMR: from free gas to its encapsulation in fullerene"@en . . . . . . "He-3 NMR; GIAO; molecular modeling; ab initio; fullerene; SWCNT"@en . . "Magnetic Resonance in Chemistry" . . "RIV/61388963:_____/13:00394692" . "Stobinski, L." . "[00F4828EABB0]" . .