Αποτελέσματα Αναζήτησης
The hydrogen-bond switching dynamics in liquid water are very fast, with a hydrogen-bond life time of around 0.78 picoseconds, determined using AIMD simulation at the CCD/aug-cc-pVDZ level.
In this study, we advance the AIMD simulations using the fragment-based coupled cluster (CC) theory, more accurately revealing the structural and dynamical properties of liquid water under ambient conditions.
25 Αυγ 2021 · Molecular dynamics simulations reveal the need to treat the distribution of the shared proton in the hydrogen bond quantum mechanically to capture the structural dynamics on femtosecond...
14 Οκτ 2014 · The local hydrogen-bonding structure and dynamics of liquid water have been investigated using the Car–Parrinello molecular dynamics simulation technique.
15 Σεπ 2020 · In the present work, we introduce two new metrics i.e. hydrogen-bond strength and charge-transfer between the donor/acceptor water molecules as a measure of hydrogen-bond rearrangement dynamics.
2 Φεβ 2018 · This study sheds light on a detailed understanding of the water structure and hydrogen-bonding dynamics in liquid water from AIMD simulations using the fragment-based CC method.
13 Ιαν 2015 · Molecular dynamics simulations have been performed to systematically investigate the structure and dynamics properties, hydrogen bond (HB) dynamics, and far-infrared (far-IR) spectra of hydration water molecules around the mixed monolayer-protected Au nanoparticles (MPANs) with different ligand compositions and length.
