Optimal geometries and harmonic vibrational frequencies of the global minima of water clusters (H2O)n, n = 2-6, and several hexamer local minima at the CCSD(T) level of theory (Q46275814)

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scientific article published in September 2013

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English	Optimal geometries and harmonic vibrational frequencies of the global minima of water clusters (H2O)n, n = 2-6, and several hexamer local minima at the CCSD(T) level of theory	scientific article published in September 2013

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scholarly article

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Europe PubMed Central

PubMed publication ID

21 December 2017

http://europepmc.org/abstract/MED/24070285

Optimal geometries and harmonic vibrational frequencies of the global minima of water clusters (H2O)n, n = 2-6, and several hexamer local minima at the CCSD(T) level of theory (English)

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Europe PubMed Central

PubMed publication ID

21 December 2017

http://europepmc.org/abstract/MED/24070285

2

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Europe PubMed Central

PubMed publication ID

21 December 2017

http://europepmc.org/abstract/MED/24070285

Sotiris Xantheas

3

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Europe PubMed Central

PubMed publication ID

21 December 2017

http://europepmc.org/abstract/MED/24070285

author name string

Evangelos Miliordos

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21 December 2017

http://europepmc.org/abstract/MED/24070285

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publication date

1 September 2013

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21 December 2017

http://europepmc.org/abstract/MED/24070285

Journal of Chemical Physics

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21 December 2017

http://europepmc.org/abstract/MED/24070285

139

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21 December 2017

http://europepmc.org/abstract/MED/24070285

11

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21 December 2017

http://europepmc.org/abstract/MED/24070285

114302

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Europe PubMed Central

PubMed publication ID

21 December 2017

http://europepmc.org/abstract/MED/24070285

The spectroscopic signature of the "all-surface" to "internally solvated" structural transition in water clusters in the n = 17-21 size regime

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Ab initio potential energy and dipole moment surfaces of (H2O)2.

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IR Spectra of the Water Hexamer: Theory, with Inclusion of the Monomer Bend Overtone, and Experiment Are in Agreement

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Structures, binding energies, and spectra of isoenergetic water hexamer clusters: Extensive ab initio studies

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Identifiers

10.1063/1.4820448

1 reference

Europe PubMed Central

PubMed publication ID

21 December 2017

http://europepmc.org/abstract/MED/24070285

PubMed publication ID

1 reference

Europe PubMed Central

PubMed publication ID

21 December 2017

http://europepmc.org/abstract/MED/24070285

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