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

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 small-diameter zigzag (4,0) carboxylated single-walled carbon nanotubes

(2012) Teobald Kupka et al.   MAGNETIC RESONANCE IN CHEMISTRY

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

The coupling constant polarizability and hyperpolarizabilty of 1J(NH) in N-methylacetamide, and its application for the multipole spin-spin coupling constant polarizability/reaction field approach to solvation

(2011) Hanna Kjaer et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

A Short, Rigid, Structurally Pure Carbon Nanotube by Stepwise Chemical Synthesis

(2011) Lawrence T. Scott et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

(2010) Petr Štěpánek et al.   CHEMICAL PHYSICS LETTERS

Benchmarking NMR indirect nuclear spin-spin coupling constants: SOPPA, SOPPA(CC2), and SOPPA(CCSD) versus CCSD

(2010) Hanna Kjær et al.   JOURNAL OF CHEMICAL PHYSICS

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

Singlet−Triplet Energy Gaps for Diradicals from Fractional-Spin Density-Functional Theory

(2010) Daniel H. Ess et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Solid-State13C NMR Assignment of Carbon Resonances on Metallic and Semiconducting Single-Walled Carbon Nanotubes

(2010) Chaiwat Engtrakul et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Oxygen-17 NMR spectroscopy: Basic principles and applications (part II)

(2010) Ioannis P. Gerothanassis   PROGRESS IN NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY

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

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

Computational Analysis of Solvent Effects in NMR Spectroscopy

(2009) Martin Dračínský et al.   Journal of Chemical Theory and Computation

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

Oxygen-17 NMR spectroscopy: Basic principles and applications (Part I)

(2009) Ioannis P. Gerothanassis   PROGRESS IN NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY

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

Complete basis set B3LYP NMR calculations of CDCl3solvent's water fine spectral details

(2008) Teobald Kupka   MAGNETIC RESONANCE IN CHEMISTRY