Quantum mechanical continuum solvation models
This review on continuum solvation models has been preceded in Chemical Reviews by
others addressing the same subject. They are due to Tomasi and Persico1 (published in …
others addressing the same subject. They are due to Tomasi and Persico1 (published in …
[PDF][PDF] Ab initio methods for the calculation of NMR shielding and indirect spin-spin coupling constants
Ab initio methods of quantum chemistry are presently routinely and successfully applied to
the study of a vast range of problems of chemical interest. An important aspect of many of …
the study of a vast range of problems of chemical interest. An important aspect of many of …
New developments in the polarizable continuum model for quantum mechanical and classical calculations on molecules in solution
The polarizable continuum model (PCM), used for the calculation of molecular energies,
structures, and properties in liquid solution has been deeply revised, in order to extend its …
structures, and properties in liquid solution has been deeply revised, in order to extend its …
Analytical calculation of nuclear magnetic resonance indirect spin–spin coupling constants at the generalized gradient approximation and hybrid levels of density …
A fully analytical implementation of the nuclear magnetic resonance (NMR) indirect nuclear
spin–spin coupling constants at the density-functional theory (DFT) level is presented. The …
spin–spin coupling constants at the density-functional theory (DFT) level is presented. The …
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 …
Spin–spin coupling tensors as determined by experiment and computational chemistry
J Vaara, J Jokisaari, RE Wasylishen… - Progress in Nuclear …, 2002 - Elsevier
Our aim is to examine the recent experimental and theoretical research involving the nuclear
spin–spin coupling tensor, the indirect coupling mediated by the electronic structure, JMN …
spin–spin coupling tensor, the indirect coupling mediated by the electronic structure, JMN …
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 …
Vibrational corrections to indirect nuclear spin–spin coupling constants calculated by density-functional theory
TA Ruden, OB Lutnæs, T Helgaker… - The Journal of chemical …, 2003 - pubs.aip.org
At the present level of electronic-structure theory, the differences between calculated and
experimental indirect nuclear spin–spin coupling constants are typically as large as the …
experimental indirect nuclear spin–spin coupling constants are typically as large as the …
Theoretical calculations of carbon-hydrogen spin-spin coupling constants
LB Krivdin - Progress in Nuclear Magnetic Resonance …, 2018 - Elsevier
Structural applications of theoretical calculations of carbon-hydrogen spin-spin coupling
constants are reviewed covering papers published mainly during the last 10–15 years with a …
constants are reviewed covering papers published mainly during the last 10–15 years with a …
Solvent effects on nuclear shieldings: continuum or discrete solvation models to treat hydrogen bond and polarity effects?
This paper presents a study on the effects of solvents on nuclear magnetic shielding
parameters derived from NMR spectroscopy. In particular, the study focuses on a specific …
parameters derived from NMR spectroscopy. In particular, the study focuses on a specific …