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机译:蛋白质核磁共振(NMR)屏蔽常数的自动碎裂可嵌入密度泛函理论(PE-DFT)计算及其在化学位移预测中的应用
Univ Bristol, Sch Chem, Ctr Computat Chem, Bristol BS8 1TS, Avon, England;
Univ Copenhagen, Dept Chem, DK-2100 Copenhagen, Denmark;
Univ Southern Denmark, Dept Phys Chem & Pharm, DK-5230 Odense M, Denmark;
机译:Multiconfigurational short-range density functional theory for nuclear magnetic resonance shielding constants with gauge-including atomic orbitals
机译:1-cyclohepta-2,4,6-trienyl-selanes - a Se-77 NMR study: Indirect nuclear Se-77-C-13 spin-spin coupling constants and application of density functional theory (DFT) calculations
机译:Toward an accurate determination of (195)pt chemical shifts by density functional computations: The importance of unspecific solvent effects and the dependence of Pt magnetic shielding constants on structural parameters