Small Clusters of Water Molecules Using Density Functional Theory (original) (raw)
Structures of small water clusters using gradient-corrected density functional theory
Kari Laasonen
Chemical Physics Letters, 1993
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On the Contribution of Vibrational Anharmonicity to the Binding Energies of Water Clusters
Kenneth D. Jordan
The Journal of Physical Chemistry A, 2005
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Structure and vibrational spectra of small water clusters from first principles simulations
Jianmin Yuan Yuan
The Journal of Chemical Physics, 2010
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A Density Functional Theory for Studying Ionization Processes in Water Clusters
Roi Baer
The Journal of Physical Chemistry A, 2011
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On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters. II. The water hexamer and van der Waals interactions
Biswajit Santra
Journal of Chemical Physics, 2008
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Quantum chemical calculation of intramolecular vibrational redistribution and vibrational energy transfer of water clusters
chaoyuan zhu
Chemical Physics Letters, 2013
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Assessment of the performance of common density functional methods for describing the interaction energies of (H2O)6 clusters
Kenneth D. Jordan
The Journal of Chemical Physics, 2010
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Coupled cluster investigation of the vibrational and electronic second and third harmonic scattering hyperpolarizabilities of the water molecule
Benoît Champagne
The Journal of Chemical Physics, 2019
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Site-specific vibrational spectral signatures of water molecules in the magic H 3 O + (H 2 O) 20 and Cs + (H 2 O) 20 clusters
Mark Johnson
Proceedings of the National Academy of Sciences, 2014
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Accurate dipole polarizabilities for water clusters n=2–12 at the coupled-cluster level of theory and benchmarking of various density functionals
N. Govind, Jeff Hammond
The Journal of Chemical Physics, 2009
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On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters: Benchmarks approaching the complete basis set limit
Biswajit Santra
Journal of Chemical Physics, 2007
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Identification of Two Distinct Electron Binding Motifs in the Anionic Water Clusters: A Vibrational Spectroscopic Study of the (H 2 O) 6 - Isomers
Nathan Hammer
The Journal of Physical Chemistry A, 2005
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Calculation of IR frequencies and intensities in electrical and mechanical anharmonicity approximations: Application to small water clusters
Didier Begue
The Journal of Chemical Physics, 2010
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Infrared spectroscopy of small size‐selected water clusters
Michael Kaloudis
The Journal of Chemical Physics, 1996
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Infrared spectroscopy of small protonated water clusters at room temperature: An effective modes analysis
Rodolphe Vuilleumier
The Journal of Chemical Physics, 2011
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Evaluation of B3LYP, X3LYP, and M06-Class Density Functionals for Predicting the Binding Energies of Neutral, Protonated, and Deprotonated Water Clusters
Mamadou Dian DIALLO
Journal of Chemical Theory and Computation, 2009
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Theoretical Study of the Ir Spectroscopy of Benzene-(Water)N Clusters
Edwin Sibert
Proceedings of the 70th International Symposium on Molecular Spectroscopy, 2015
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Quantum chemical and electrostatic studies of anionic water clusters
Shridhar Gadre
Journal of Molecular Structure: THEOCHEM, 2008
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Structure and Stability of Water Clusters (H 2 O) n , n = 8−20: An Ab Initio Investigation
Dr. Anant D . Kulkarni
The Journal of Physical Chemistry A, 2001
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Molecular Density Functional Theory of Water
Daniel Borgis, Rodolphe Vuilleumier
The Journal of Physical Chemistry Letters, 2013
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A Molecular Density Functional Theory of Water
Daniel Borgis
2016
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Water Cluster Anions Studied by the Long-Range Corrected Density Functional Theory
Yukio Kawashima
The Journal of Physical Chemistry A, 2008
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A Theoretical Study on the Formation, Binding Energy and Monomer Dipole Moment of Small Water Cluster Systems
Melanie David
e-Journal of Surface Science and Nanotechnology, 2009
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Molecular Orbital Calculations for Polyhedral Water Clusters Including Gas Molecules
Akira Hori
Annals of the New York Academy of Sciences, 2006
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Quantum chemistry study of monomer electronic properties in water clusters and liquid water and methanol
Aatto Laaksonen
International Journal of Quantum Chemistry, 2005
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Far-infrared absorption of water clusters by first-principles molecular dynamics
Mal-Soon Lee
Chemical Physics, 2008
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Infrared Predissociation Spectroscopy of Large Water Clusters: A Unique Probe of Cluster Surfaces
Titus Beu
The Journal of Physical Chemistry A
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Theoretical characterization of structural and energetical properties of water clusters, by means of a simple polarizable water Hamiltonian
Maira d'alessandro
Journal of Molecular Liquids, 2008
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Accurate Energies and Structures for Large Water Clusters Using the X3LYP Hybrid Density Functional
William Goddard
The Journal of Physical Chemistry A, 2004
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