Theory and computation of nuclear shielding
T Kupka - 2020 - books.rsc.org
A review of the literature published from January to December 2019 on theoretical aspects
of nuclear magnetic shielding is presented. It covers both non-relativistic and relativistic …
of nuclear magnetic shielding is presented. It covers both non-relativistic and relativistic …
Elucidating the conformational change and electronic absorption spectrum of p-dimethylamino-cinnamaldehyde merocyanine across different solvent polarities
We present a theoretical study on the structural and electronic properties of the p-
dimethylamino-cinnamaldehyde (DMACA) merocyanine molecule in solvents of different …
dimethylamino-cinnamaldehyde (DMACA) merocyanine molecule in solvents of different …
Free-Energy Landscape of the SN2 Reaction CH3Br + Cl– → CH3Cl + Br– in Different Liquid Environments
This work describes in detail the reaction path of the well-known SN2 reaction CH3Br+ Cl–
→ CH3Cl+ Br–, whose reaction rate has a huge variation with the solvent in the gas phase …
→ CH3Cl+ Br–, whose reaction rate has a huge variation with the solvent in the gas phase …
Chirality of Alanine Molecules in Water Solvent: A Theoretical Perspective
D Valverde, L Modesto-Costa, V Ludwig… - The Journal of …, 2023 - ACS Publications
Sequential quantum mechanics/molecular mechanics (QM/MM) calculations combining the
average solvent electrostatic configuration (ASEC) and the free energy gradient method are …
average solvent electrostatic configuration (ASEC) and the free energy gradient method are …
GIAO-NMR spectroscopy of the xanthine's structures in water solution using S-MC/QM methodology: An evaluation of the DFT-functionals' efficiency
G Colherinhas, V Ludwig… - Journal of Molecular …, 2022 - Elsevier
In this work, we report results for the structural solute–solvent, electrical and magnetic
properties of xanthine derivatives: caffeine, paraxanthine and theophylline, considering the …
properties of xanthine derivatives: caffeine, paraxanthine and theophylline, considering the …
Theoretical and practical aspects of indirect spin–spin couplings
J Jaźwiński - 2021 - books.rsc.org
Indirect spin–spin coupling constants are important NMR parameters, indispensable in
structure elucidation of organic compounds, and as descriptors of bond character and …
structure elucidation of organic compounds, and as descriptors of bond character and …