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Quantum chemical investigations on molecular clusters
A cluster is an aggregate of bound atoms or molecules, intermediate in size between a
molecule and a bulk solid. Clusters of a variety of molecules are receiving increasing …
molecule and a bulk solid. Clusters of a variety of molecules are receiving increasing …
Hydrogen bond networks of ammonia clusters: What we know and what we don't know
A Malloum, J Conradie - Journal of Molecular Liquids, 2021 - Elsevier
Understanding the behaviour of liquid ammonia is subjected to understanding the hydrogen
bond networks in ammonia clusters as well as their interactions. In comparison to water …
bond networks in ammonia clusters as well as their interactions. In comparison to water …
Exploration of the potential energy surfaces of small ethanol clusters
A Malloum, JJ Fifen, J Conradie - Physical Chemistry Chemical …, 2020 - pubs.rsc.org
The potential energy surfaces (PESs) of the ethanol clusters become increasingly complex
as the cluster size increases. This is mainly due to the fact that there are up to three stable …
as the cluster size increases. This is mainly due to the fact that there are up to three stable …
Structures and relative stabilities of ammonia clusters at different temperatures: DFT vs. ab initio
A hydrogen bond network in ammonia clusters plays a key role in understanding the
properties of species embedded in ammonia. This network is dictated by the structures of …
properties of species embedded in ammonia. This network is dictated by the structures of …
Exploration of the potential energy surface of the ethanol hexamer
A Malloum, JJ Fifen, J Conradie - The Journal of Chemical Physics, 2019 - pubs.aip.org
The potential energy surfaces (PESs) of the neutral ethanol clusters is among the complex
PESs of the neutral clusters. This is due to the fact that the ethanol monomer has three …
PESs of the neutral clusters. This is due to the fact that the ethanol monomer has three …
Solvent effects on the structures of the neutral ammonia clusters
A Malloum, J Conradie - Computational and Theoretical Chemistry, 2020 - Elsevier
Understanding the solvation processes is subjected to the understanding of the clusters of
the solvent molecule that constitute the solution. The description of proton transfer and ion …
the solvent molecule that constitute the solution. The description of proton transfer and ion …
Water-ammonia and water-acetonitrile proton transfer free energy
A Malloum, J Conradie - Journal of Molecular Liquids, 2020 - Elsevier
Proton transfer at the interface of solvents are of great importance in chemistry and biology.
Despite their importance, there are very rare computational models that do describe the …
Despite their importance, there are very rare computational models that do describe the …
Study on structures and properties of ammonia clusters (NH3) n (n= 1–5) and liquid ammonia in terms of ab initio method and atom-bond electronegativity …
L Yu, ZZ Yang - The Journal of chemical physics, 2010 - pubs.aip.org
Structures, binding energies, and vibrational frequencies of (NH 3) n (n= 2–5) isomers and
dynamical properties of liquid ammonia have been explored using a transferable …
dynamical properties of liquid ammonia have been explored using a transferable …
An ab initio anharmonic approach to study vibrational spectra of small ammonia clusters
Fermi resonance between the N–H stretching (ν1 and ν3) and the overtone of N–H bending
(2ν4) in ammonia has hindered the interpretation and assignments of experimental spectra …
(2ν4) in ammonia has hindered the interpretation and assignments of experimental spectra …
Infrared spectroscopy of large-sized neutral and protonated ammonia clusters
M Katada, R Shishido, A Fujii - Physical Chemistry Chemical Physics, 2014 - pubs.rsc.org
Size-selective infrared spectroscopy was applied to neutral and protonated ammonia
clusters,(NH3) n (n=∼ 5–∼ 80) and H+ (NH3) n (n= 8–100), to observe their NH stretching …
clusters,(NH3) n (n=∼ 5–∼ 80) and H+ (NH3) n (n= 8–100), to observe their NH stretching …