Optimized basis sets for the calculation of indirect nuclear spin-spin coupling constants involving the atoms B, Al, Si, P, and Cl

Thermal averaging of the indirect nuclear spin-spin coupling constants of ammonia: The importance of the large amplitude inversion mode

(2010) Andrey Yachmenev 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

Prediction of spin-spin coupling constants in solution based on combined density functional theory/molecular mechanics

(2009) Andreas Møgelhøj et al.   JOURNAL OF CHEMICAL PHYSICS

Conformational analysis and stereochemical dependences of31P-1H spin-spin coupling constants of bis(2-phenethyl)vinylphosphine and related phosphine chalcogenides

(2009) Sergey V. Fedorov et al.   MAGNETIC RESONANCE IN CHEMISTRY

19F spin–spin coupling in peri-difluoronaphthalene

(2009) Michał Jaszuński et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Analysis of isotope effects in NMR one-bond indirect nuclear spin–spin coupling constants in terms of localized molecular orbitals

(2009) Patricio F. Provasi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Predicted NMR properties of noble gas hydride cations RgH +

(2008) Janusz Cukras et al.   CHEMICAL PHYSICS LETTERS

The Anomalous Deuterium Isotope Effect in the NMR Spectrum of Methane: An Analysis in Localized Molecular Orbitals

(2008) Stephan P. A. Sauer et al.   CHEMPHYSCHEM

Optimization of augmentation functions for correlated calculations of spin-spin coupling constants and related properties

(2008) Udo Benedikt et al.   JOURNAL OF CHEMICAL PHYSICS

A Systematic Comparison of Second-Order Polarization Propagator Approximation (SOPPA) and Equation-of-Motion Coupled Cluster Singles and Doubles (EOM−CCSD) Spin−Spin Coupling Constants for Selected Singly Bonded Molecules, and the Hydrides NH3, H2O, and HF and Their Protonated and Deprotonated Ions and Hydrogen-Bonded Complexes

(2008) Janet E. Del Bene et al.   Journal of Chemical Theory and Computation

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

(2008) Frank Jensen   Journal of Chemical Theory and Computation

Systematic Comparison of Second-Order Polarization Propagator Approximation (SOPPA) and Equation-of-Motion Coupled Cluster Singles and Doubles (EOM-CCSD) Spin−Spin Coupling Constants for Molecules with C, N, and O Double and Triple Bonds and Selected F-Substituted Derivatives

(2008) Janet E. Del Bene et al.   Journal of Chemical Theory and Computation

Vibrational Contributions to Indirect Spin−Spin Coupling Constants Calculated via Variational Anharmonic Approaches

(2008) Mikkel B. Hansen et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Prediction of water's isotropic nuclear shieldings and indirect nuclear spin-spin coupling constants (SSCCs) using correlation-consistent and polarization-consistent basis sets in the Kohn-Sham basis set limit

(2008) Teobald Kupka   MAGNETIC RESONANCE IN CHEMISTRY

The quantum-chemical calculation of NMR indirect spin–spin coupling constants

(2008) Trygve Helgaker et al.   PROGRESS IN NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY

4-Dimethylaminoacetophenone O-vinyloxime: Synthesis and steric structure

(2008) L. N. Sobenina et al.   RUSSIAN JOURNAL OF ORGANIC CHEMISTRY