3He NMR studies on helium-pyrrole, helium-indole, and helium-carbazole systems: a new tool for following chemistry of heterocyclic compounds

CCSD(T)/CBS atomic and molecular benchmarks for H through Ar

(2013) Duminda S. Ranasinghe et al.   JOURNAL OF CHEMICAL PHYSICS

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

(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

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

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

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

H2O, H2, HF, F2and F2O nuclear magnetic shielding constants and indirect nuclear spin-spin coupling constants (SSCCs) in the BHandH/pcJ-nand BHandH/XZP Kohn-Sham limits

(2009) Teobald Kupka   MAGNETIC RESONANCE IN CHEMISTRY

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