Turnitin
降AI改写
早检测系统
早降重系统
Turnitin-UK版
万方检测-期刊版
维普编辑部版
Grammarly检测
Paperpass检测
checkpass检测
PaperYY检测
Indirect Nonbonded Nuclear Spin–Spin Coupling: A Guide for the Recognition and Understanding of “Through-Space” NMR J Constants in Small Organic …
JC Hierso - Chemical reviews, 2014 - ACS Publications
Nuclear magnetic resonance (NMR) is widely employed for investigating a range of
important issues from the determination of novel molecular structures in inorganic, organic …
important issues from the determination of novel molecular structures in inorganic, organic …
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 …
The basis set convergence of spin− spin coupling constants calculated by density functional methods
F Jensen - Journal of chemical theory and computation, 2006 - ACS Publications
The previously proposed polarization-consistent basis sets, optimized for density functional
calculations, are evaluated for calculating indirect nuclear spin− spin coupling constants …
calculations, are evaluated for calculating indirect nuclear spin− spin coupling constants …
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 …
On the utmost importance of the geometry factor of accuracy in the quantum chemical calculations of 31P NMR chemical shifts: New efficient pecG-n (n= 1, 2) basis …
YY Rusakov, YA Nikurashina… - The Journal of Chemical …, 2024 - pubs.aip.org
ABSTRACT 31P nuclear magnetic resonance (NMR) chemical shifts were shown to be very
sensitive to the basis set used at the geometry optimization stage. Commonly used energy …
sensitive to the basis set used at the geometry optimization stage. Commonly used energy …
Calculation and analysis of NMR spin–spin coupling constants
D Cremer, J Gräfenstein - Physical Chemistry Chemical Physics, 2007 - pubs.rsc.org
The analysis of NMR spin–spin coupling leads to a unique insight into the electronic
structure of closed-shell molecules, provided one is able to decode the different features of …
structure of closed-shell molecules, provided one is able to decode the different features of …
Optimized basis sets for the calculation of indirect nuclear spin-spin coupling constants involving the atoms B, Al, Si, P, and Cl
The aug-cc-pVTZ-J series of basis sets for indirect nuclear spin-spin coupling constants has
been extended to the atoms B, Al, Si, P, and Cl. The basis sets were obtained according to …
been extended to the atoms B, Al, Si, P, and Cl. The basis sets were obtained according to …
Benchmarking NMR indirect nuclear spin-spin coupling constants: SOPPA, SOPPA (CC2), and SOPPA (CCSD) versus CCSD
Accurate calculations of NMR indirect nuclear spin-spin coupling constants require
especially optimized basis sets and correlated wave function methods such as CCSD or …
especially optimized basis sets and correlated wave function methods such as CCSD or …
On the Unexpected Accuracy of the M06L Functional in the Calculation of 1JFC Spin–Spin Coupling Constants
M Giovanetti, LFF Bitencourt… - Journal of Chemical …, 2021 - ACS Publications
One-bond spin–spin coupling constants (SSCCs) between F and C are computed with
density functional theory (DFT). Surprisingly, M06L stands out for its striking accuracy …
density functional theory (DFT). Surprisingly, M06L stands out for its striking accuracy …
Computational aspects of 19F NMR
LB Krivdin - Russian Chemical Reviews, 2020 - iopscience.iop.org
This review covers most recent advances in computation of 19 F NMR chemical shifts and
spin–spin coupling constants involving 19 F nucleus calculated at different levels of theory. It …
spin–spin coupling constants involving 19 F nucleus calculated at different levels of theory. It …