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 …
Dynamic interactions of negatively charged gold nanoparticles (AuNPs) in aqueous environments with different ionic compositions
E Coelho, D Xavier, A Almeida… - Journal of Molecular …, 2024 - Elsevier
This study provides a comprehensive analysis of the interactions between negatively
charged gold nanoparticles (Au) 144 (SRCOO 1−) 60 and both divalent (Mg 2+, Ca 2+) and …
charged gold nanoparticles (Au) 144 (SRCOO 1−) 60 and both divalent (Mg 2+, Ca 2+) and …
Employing molecular dynamics simulations and DFT calculations to elucidate the energetic, structural, and spectroscopic attributes of (poly) valines in water solution
RC Prado, K Mendanha, LBA Oliveira… - Chemical Physics …, 2024 - Elsevier
In this study, we explored how the growth of peptide chains containing valines impacts
nuclear magnetic resonance (NMR) and optical absorption spectra. Results stem from …
nuclear magnetic resonance (NMR) and optical absorption spectra. Results stem from …
[HTML][HTML] TD-DFT absorption spectrum of (poly) threonine in water: A study combining molecular dynamics and quantum mechanics calculations
K Mendanha, RC Prado, LBA Oliveira… - Chemical Physics …, 2021 - Elsevier
We develop a study using Molecular Dynamics and DFT to investigate the absorption
spectrum of (Thr) n in-water. Results of MD-simulations characterize the solute-solvent …
spectrum of (Thr) n in-water. Results of MD-simulations characterize the solute-solvent …
On the influence of increasing the concentration of Au144 (SRCOO1-) 60 nanoparticles in water/Na1+ solution using molecular dynamics simulations
GP Bordoni, G Colherinhas - Journal of Molecular Liquids, 2022 - Elsevier
We performed molecular dynamics (MD) simulations in order to evaluate the effects of
increasing the concentration of functionalized gold nanoparticles (AuNP), Au 144 (SC 11 H …
increasing the concentration of functionalized gold nanoparticles (AuNP), Au 144 (SC 11 H …
Advances in NMR spectroscopy of small molecules in solution
WF Reynolds, DC Burns - 2022 - books.rsc.org
This chapter discusses advances in small molecule NMR in solution and covers articles from
2020 or 2021. After a short introduction, the second, major, section covers the determination …
2020 or 2021. After a short introduction, the second, major, section covers the determination …