A review on combination of ab initio molecular dynamics and nmr parameters calculations
AH Mazurek, Ł Szeleszczuk, DM Pisklak - International Journal of …, 2021 - mdpi.com
This review focuses on a combination of ab initio molecular dynamics (aiMD) and NMR
parameters calculations using quantum mechanical methods. The advantages of such an …
parameters calculations using quantum mechanical methods. The advantages of such an …
Quadrupolar 23Na+ NMR relaxation as a probe of subpicosecond collective dynamics in aqueous electrolyte solutions
Nuclear magnetic resonance relaxometry represents a powerful tool for extracting dynamic
information. Yet, obtaining links to molecular motion is challenging for many ions that relax …
information. Yet, obtaining links to molecular motion is challenging for many ions that relax …
Electrical noise in electrolytes: a theoretical perspective
Seemingly unrelated experiments such as electrolyte transport through nanotubes, nano-
scale electrochemistry, NMR relaxometry and surface force balance measurements, all …
scale electrochemistry, NMR relaxometry and surface force balance measurements, all …
Simulations of electric field gradient fluctuations and dynamics around sodium ions in ionic liquids
Y Gimbal-Zofka, B Karg, K Dziubinska-Kühn… - The Journal of …, 2022 - pubs.aip.org
The T 1 relaxation time measured in nuclear magnetic resonance experiments contains
information about electric field gradient (EFG) fluctuations around a nucleus, but computer …
information about electric field gradient (EFG) fluctuations around a nucleus, but computer …
Weak nuclear spin singlet relaxation mechanisms revealed by experiment and computation
Nuclear spin singlet states are often found to allow long-lived storage of nuclear
magnetization, which can form the basis of novel applications in spectroscopy, imaging, and …
magnetization, which can form the basis of novel applications in spectroscopy, imaging, and …
[HTML][HTML] Nuclear magnetic resonance spin-lattice relaxation of lithium ions in aqueous solution by NMR and molecular dynamics
We study the aqueous solvation dynamics of lithium ions using nuclear magnetic resonance
spectroscopy, molecular dynamics, and viscosity measurements. Several relaxation …
spectroscopy, molecular dynamics, and viscosity measurements. Several relaxation …
NMR relaxation rates of quadrupolar aqueous ions from classical molecular dynamics using force-field specific Sternheimer factors
The nuclear magnetic resonance (NMR) relaxation of quadrupolar nuclei is governed by the
electric field gradient (EFG) fluctuations at their position. In classical molecular dynamics …
electric field gradient (EFG) fluctuations at their position. In classical molecular dynamics …
Unified description of proton NMR relaxation in water, acetonitrile, and methane from molecular dynamics simulations in the liquid, supercritical, and gas phases
A Philips, J Autschbach - The Journal of Physical Chemistry B, 2023 - ACS Publications
A comprehensive calculation of proton NMR relaxation in water, acetonitrile, and methane
across a wide range of the phase diagram is provided via ab initio and force-field-based …
across a wide range of the phase diagram is provided via ab initio and force-field-based …
Uranyl Carbonate Complexes in Aqueous Solution and Their Ligand NMR Chemical Shifts and 17O Quadrupolar Relaxation Studied by ab Initio Molecular Dynamics
Dynamic structural effects, NMR ligand chemical shifts, and 17O NMR quadrupolar
relaxation rates are investigated in the series of complexes UO22+, UO2 (CO3) 34–, and …
relaxation rates are investigated in the series of complexes UO22+, UO2 (CO3) 34–, and …
Quadrupolar NMR Relaxation of Aqueous 127I–, 131Xe, and 133Cs+: A First-Principles Approach from Dynamics to Properties
A Philips, J Autschbach - Journal of Chemical Theory and …, 2020 - ACS Publications
Quadrupolar NMR relaxation rates were computed for aqueous 133Cs+, 131Xe, and 127I–
via Kohn–Sham (KS) density functional theory-based ab initio molecular dynamics and KS …
via Kohn–Sham (KS) density functional theory-based ab initio molecular dynamics and KS …