Sensitivity of 3He NMR Parameters to the Proximity of Heterocyclic Rings. The Helium–Furan Dimer

3He NMR: from free gas to its encapsulation in fullerene

(2013) Teobald Kupka et al.   MAGNETIC RESONANCE IN CHEMISTRY

Modeling21Ne NMR parameters for carbon nanosystems

(2013) Teobald Kupka et al.   MAGNETIC RESONANCE IN CHEMISTRY

From small to medium and beyond: a pragmatic approach in predicting properties of Ne containing structures

(2013) Teobald Kupka et al.   MOLECULAR PHYSICS

A Density Functional with Spherical Atom Dispersion Terms

(2012) Amy Austin et al.   Journal of Chemical Theory and Computation

Basis Set Convergence of Indirect Spin–Spin Coupling Constants in the Kohn–Sham Limit for Several Small Molecules

(2012) Teobald Kupka et al.   JOURNAL OF PHYSICAL CHEMISTRY A

DFT calculations of structures, 13C NMR chemical shifts and Raman RBM mode of simple models of ultra small diameter (4,0) zigzag hydroxylated single wall carbon nanotubes

(2012) Teobald Kupka et al.   SYNTHETIC METALS

Assignment of the He@C 84 isomers in experimental NMR spectra using density functional calculations

(2010) Petr Štěpánek et al.   CHEMICAL PHYSICS LETTERS

Convergence of Nuclear Magnetic Shieldings in the Kohn−Sham Limit for Several Small Molecules

(2010) Teobald Kupka et al.   Journal of Chemical Theory and Computation

Alternative Approach to the Standardization of NMR Spectra. Direct Measurement of Nuclear Magnetic Shielding in Molecules

(2010) Karol Jackowski et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Relativistic, QED, and nuclear mass effects in the magnetic shielding of H3e

(2009) Adam Rudziński et al.   JOURNAL OF CHEMICAL PHYSICS

A Systematic CCSD(T) Study of Long-Range and Noncovalent Interactions between Benzene and a Series of First- and Second-Row Hydrides and Rare Gas Atoms

(2009) Deborah L. Crittenden   JOURNAL OF PHYSICAL CHEMISTRY A

Basis Set Convergence of Nuclear Magnetic Shielding Constants Calculated by Density Functional Methods

(2008) Frank Jensen   Journal of Chemical Theory and Computation

NMR frequency and magnetic dipole moment of 3He nucleus

(2008) Karol Jackowski et al.   JOURNAL OF MAGNETIC RESONANCE

Toward Calculations of the129Xe Chemical Shift in Xe@C60at Experimental Conditions:  Relativity, Correlation, and Dynamics

(2008) Michal Straka et al.   JOURNAL OF PHYSICAL CHEMISTRY A