Experimental and theoretical determination of dissociation energies of dispersion-dominated aromatic molecular complexes
The dissociation energy (D 0) of an isolated and cold molecular complex in the gas-phase is
a fundamental measure of the strength of the intermolecular interactions between its …
a fundamental measure of the strength of the intermolecular interactions between its …
Mass spectrometry of aerosol particle analogues in molecular beam experiments
M Fárník, J Lengyel - Mass Spectrometry Reviews, 2018 - Wiley Online Library
Nanometer‐size particles such as ultrafine aerosol particles, ice nanoparticles, water
nanodroplets, etc, play an important, however, not yet fully understood role in the …
nanodroplets, etc, play an important, however, not yet fully understood role in the …
Cryogenic ion trap vibrational spectroscopy of hydrogen-bonded clusters relevant to atmospheric chemistry
Recent advances in the gas phase vibrational spectroscopy of mass-selected ions are
described, highlighting experiments on hydrogen-bonded (HBed) clusters relevant to …
described, highlighting experiments on hydrogen-bonded (HBed) clusters relevant to …
Effect of electron correlation on intermolecular interactions: a pair natural orbitals coupled cluster based local energy decomposition study
The development of post-Hartree–Fock (post-HF) energy decomposition schemes that are
able to decompose the HF and correlation components of the interaction energy into …
able to decompose the HF and correlation components of the interaction energy into …
[HTML][HTML] Local energy decomposition analysis of hydrogen-bonded dimers within a domain-based pair natural orbital coupled cluster study
The local energy decomposition (LED) analysis allows for a decomposition of the accurate
domain-based local pair natural orbital CCSD (T)[DLPNO-CCSD (T)] energy into physically …
domain-based local pair natural orbital CCSD (T)[DLPNO-CCSD (T)] energy into physically …
Energetics and predissociation dynamics of small water, HCl, and mixed HCl–water clusters
This Review summarizes recent research on vibrational predissociation (VP) of hydrogen-
bonded clusters. Specifically, the focus is on breaking of hydrogen bonds following …
bonded clusters. Specifically, the focus is on breaking of hydrogen bonds following …
Molecular orbital analysis of the hydrogen bonded water dimer
As an essential interaction in nature, hydrogen bonding plays a crucial role in many material
formations and biological processes, requiring deeper understanding. Here, using density …
formations and biological processes, requiring deeper understanding. Here, using density …
[HTML][HTML] Diffusion Monte Carlo studies of MB-pol (H2O) 2− 6 and (D2O) 2− 6 clusters: Structures and binding energies
JD Mallory, VA Mandelshtam - The Journal of Chemical Physics, 2016 - pubs.aip.org
We employ the diffusion Monte Carlo (DMC) method in conjunction with the recently
developed, ab initio-based MB-pol potential energy surface to characterize the ground …
developed, ab initio-based MB-pol potential energy surface to characterize the ground …
[HTML][HTML] Quantum calculations of the IR spectrum of liquid water using ab initio and model potential and dipole moment surfaces and comparison with experiment
The calculation and characterization of the IR spectrum of liquid water have remained a
challenge for theory. In this paper, we address this challenge using a combination of ab …
challenge for theory. In this paper, we address this challenge using a combination of ab …
Exploring the impact of H/D isotope effects of hydrogen bond properties in water dimer, trimer, and water adsorption on the ice Ih (0001) surface
Y Shimohata, H Sakagami, Y Kanematsu… - The Journal of …, 2023 - ACS Publications
Hydrogen, as the lightest element, is strongly influenced by nuclear quantum effects.
Substituting deuterium for hydrogen in a molecule alters its structure and intermolecular …
Substituting deuterium for hydrogen in a molecule alters its structure and intermolecular …