Recent advances in wave function-based methods of molecular-property calculations
Our understanding of the electronic structure of molecules often comes from spectroscopic
investigations in which electromagnetic radiation is applied to a molecule and the scattering …
investigations in which electromagnetic radiation is applied to a molecule and the scattering …
The quantum-chemical calculation of NMR indirect spin–spin coupling constants
We present here a review of currently available methods for the calculation of indirect
nuclear spin–spin coupling constants, discussing some of the questions and difficulties …
nuclear spin–spin coupling constants, discussing some of the questions and difficulties …
Geometries of third-row transition-metal complexes from density-functional theory
M Buhl, C Reimann, DA Pantazis… - Journal of chemical …, 2008 - ACS Publications
A set of 41 metal− ligand bond distances in 25 third-row transition-metal complexes, for
which precise structural data are known in the gas phase, is used to assess optimized and …
which precise structural data are known in the gas phase, is used to assess optimized and …
Quantum-Chemical Simulation of 1H NMR Spectra. 2. Comparison of DFT-Based Procedures for Computing Proton–Proton Coupling Constants in Organic Molecules
T Bally, PR Rablen - The Journal of organic chemistry, 2011 - ACS Publications
The performance of 250 different computational protocols (combinations of density
functionals, basis sets and methods) was assessed on a set of 165 well-established …
functionals, basis sets and methods) was assessed on a set of 165 well-established …
Computational protocols for calculating 13C NMR chemical shifts
LB Krivdin - Progress in nuclear magnetic resonance spectroscopy, 2019 - Elsevier
The most recent results dealing with the computation of 13 C NMR chemical shifts in
chemistry (small molecules, saturated, unsaturated and aromatic compounds, heterocycles …
chemistry (small molecules, saturated, unsaturated and aromatic compounds, heterocycles …
Quantum chemical approaches to the calculation of NMR parameters: From fundamentals to recent advances
IL Rusakova - Magnetochemistry, 2022 - mdpi.com
Quantum chemical methods for the calculation of indirect NMR spin–spin coupling constants
and chemical shifts are always in progress. They never stay the same due to permanently …
and chemical shifts are always in progress. They never stay the same due to permanently …
Geometries of second-row transition-metal complexes from density-functional theory
MP Waller, H Braun, N Hojdis… - Journal of chemical theory …, 2007 - ACS Publications
A data set of 19 second-row transition-metal complexes has been collated from sufficiently
precise gas-phase electron-diffraction experiments and used for evaluating errors in DFT …
precise gas-phase electron-diffraction experiments and used for evaluating errors in DFT …
The optimum contraction of basis sets for calculating spin–spin coupling constants
F Jensen - Theoretical Chemistry Accounts, 2010 - Springer
The previously proposed pcJ-n basis sets, optimized for calculating indirect nuclear spin–
spin coupling constants using density functional methods, are re-evaluated for finding the …
spin coupling constants using density functional methods, are re-evaluated for finding the …
Recent advances in theoretical calculations of indirect spin–spin coupling constants
LB Krivdin, RH Contreras - Annual Reports on NMR Spectroscopy, 2007 - Elsevier
Recent trends in theoretical calculations of indirect spin–spin coupling constants covering
the period of May 2003–July 2006 are outlined with the emphasis on the currently used …
the period of May 2003–July 2006 are outlined with the emphasis on the currently used …
Modern quantum chemical methods for calculating spin–spin coupling constants: Theoretical basis and structural applications in chemistry
YY Rusakov, LB Krivdin - Russian Chemical Reviews, 2013 - iopscience.iop.org
The modern quantum chemical methods for calculating spin–spin coupling constants in
NMR spectra are reviewed. The theoretical basis of these methods and author's vision of the …
NMR spectra are reviewed. The theoretical basis of these methods and author's vision of the …