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   Articles with "h2o clusters" as a keyword



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Computational study of the hydrogen bonding interactions in the [CH2XNO2·H2O] clusters (X = H, F, Cl, Br, I)

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recommendations! Published in 2017 at "Computational and Theoretical Chemistry"

DOI: 10.1016/j.comptc.2017.05.028

Abstract: Abstract Two kinds of structures are identified for the [CH2XNO2·H2O] (X = H, F, Cl, Br, I) clusters, using ab initio and DFT computational techniques. The configurations of the resulting water complexes arise from the two different… read more here.

Keywords: ch2xno2 h2o; water; computational study; h2o clusters ... See more keywords
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Possible low-energy isomers of OH (H2O)4 (n = 0, ±1) clusters via the particle swarm optimization algorithm: An ab initio study

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recommendations! Published in 2019 at "Computational and Theoretical Chemistry"

DOI: 10.1016/j.comptc.2019.03.016

Abstract: Abstract The possible low-energy structures of the anionic, neutral, and cationic water clusters OHn(H2O)4 (n = 0, ±1) were investigated using the particle swarm optimization algorithm together with ab initio calculations. Geometry optimization and vibrational analysis for… read more here.

Keywords: low energy; possible low; h2o; h2o clusters ... See more keywords
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Assessing Many-Body Effects of Water Self-Ions. I: OH-(H2O) n Clusters.

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recommendations! Published in 2018 at "Journal of chemical theory and computation"

DOI: 10.1021/acs.jctc.7b01273

Abstract: The importance of many-body effects in the hydration of the hydroxide ion (OH-) is investigated through a systematic analysis of the many-body expansion of the interaction energy carried out at the CCSD(T) level of theory,… read more here.

Keywords: body effects; energy; many body; water ... See more keywords
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Assessing Many-Body Effects of Water Self-Ions. II: H3O+(H2O)n Clusters.

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recommendations! Published in 2019 at "Journal of chemical theory and computation"

DOI: 10.1021/acs.jctc.9b00418

Abstract: The importance of many-body effects in the hydration of the hydronium ion (H3O+) is investigated through a systematic analysis of the many-body expansion of the interaction energy carried out at the coupled cluster level of… read more here.

Keywords: body effects; many body; water; h3o h2o ... See more keywords