Sensitivity of Noble Gas NMR Parameters to the Heterocyclic Ring Proximity. Density Functional Theory Studies of Ne–Furan and Ar–Furan Complexes

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

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

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

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