Evaluation of B3LYP, X3LYP, and M06-Class Density Functionals for Predicting the Binding Energies of Neutral, Protonated, and Deprotonated Water Clusters (original ) (raw )Accurate Energies and Structures for Large Water Clusters Using the X3LYP Hybrid Density Functional
William Goddard
The Journal of Physical Chemistry A, 2004
View PDFchevron_right
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
View PDFchevron_right
Water Cluster Anions Studied by the Long-Range Corrected Density Functional Theory
Yukio Kawashima
The Journal of Physical Chemistry A, 2008
View PDFchevron_right
A Density Functional Theory for Studying Ionization Processes in Water Clusters
Roi Baer
The Journal of Physical Chemistry A, 2011
View PDFchevron_right
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
View PDFchevron_right
Small Clusters of Water Molecules Using Density Functional Theory
Dario Estrin
The Journal of Physical Chemistry, 1996
View PDFchevron_right
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
View PDFchevron_right
On the Contribution of Vibrational Anharmonicity to the Binding Energies of Water Clusters
Kenneth D. Jordan
The Journal of Physical Chemistry A, 2005
View PDFchevron_right
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
View PDFchevron_right
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
View PDFchevron_right
Structures of small water clusters using gradient-corrected density functional theory
Kari Laasonen
Chemical Physics Letters, 1993
View PDFchevron_right
Toward an Accurate and Inexpensive Estimation of CCSD(T)/CBS Binding Energies of Large Water Clusters
Apurba Nandi
The journal of physical chemistry. A, 2016
View PDFchevron_right
Self-interaction correction in water–ion clusters
kamal wagle
The Journal of Chemical Physics, 2021
View PDFchevron_right
Dissociation energies of protonated water clusters
Tomasz Wróblewski
Radiation Physics and Chemistry, 2003
View PDFchevron_right
Quantum chemical and electrostatic studies of anionic water clusters
Shridhar Gadre
Journal of Molecular Structure: THEOCHEM, 2008
View PDFchevron_right
SM6: A Density Functional Theory Continuum Solvation Model for Calculating Aqueous Solvation Free Energies of Neutrals, Ions, and Solute−Water Clusters
Donald Truhlar
Journal of Chemical Theory and Computation, 2005
View PDFchevron_right
Water 26-mers Drawn from Bulk Simulations: Benchmark Binding Energies for Unprecedentedly Large Water Clusters and Assessment of the Electrostatically Embedded Three-Body and Pairwise Additive Approximations
Peng Bai
The Journal of Physical Chemistry Letters, 2014
View PDFchevron_right
Proper Gaussian basis sets for density functional studies of water dimers and trimers
Gábor I Csonka
2005
View PDFchevron_right
Application of the SCC-DFTB method to neutral and protonated water clusters and bulk water
Marcus Elstner
The Journal of Physical Chemistry B, 2011
View PDFchevron_right
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
View PDFchevron_right
Structure and Energetics of Ionized Water Clusters:(H2O) n+, n= 2-5
Uzi Landman
View PDFchevron_right
Electron binding energies of water clusters: Implications for the electronic properties of liquid water
Paulo Cabral do Couto , Ben Cabral
Chemical physics letters, 2006
View PDFchevron_right
A Molecular Density Functional Theory of Water
Daniel Borgis
2016
View PDFchevron_right
Coupled cluster benchmarks of water monomers and dimers extracted from density-functional theory liquid water: The importance of monomer deformations
Biswajit Santra
Journal of Chemical Physics, 2009
View PDFchevron_right
Accurate Hydrogen Bond Energies within the Density Functional Tight Binding Method
Adriel Garcia
The Journal of Physical Chemistry A, 2015
View PDFchevron_right
Molecular Density Functional Theory of Water
Daniel Borgis , Rodolphe Vuilleumier
The Journal of Physical Chemistry Letters, 2013
View PDFchevron_right
Dissociation pathways of protonated water clusters
Tomasz Wróblewski
Proceedings of SPIE, 2003
View PDFchevron_right
Towards Understanding the Origin and Nature of the Conformational Stability of Water Clusters:a Density Functional Theory and Quantum Molecular Dynamics Study
Shubin Liu
Acta Physico-Chimica Sinica, 2013
View PDFchevron_right
Structures and Energetics of F-(H2O)n, n = 1-3 Clusters from ab Initio Calculations
Thom Dunning
The Journal of Physical Chemistry, 1994
View PDFchevron_right
Simulating water with the self-consistent-charge density functional tight binding method : From molecular clusters to the liquid state†
Marcus Elstner
The Journal of Physical Chemistry a, 2007
View PDFchevron_right
Semiempirical investigations on the stabilization energies and ionic hydrogen-bonded structures of F−(H2O)n and Cl−(H2O)n (n = 1–4) clusters
Umpei Nagashima
Journal of Theoretical and Applied Physics, 2013
View PDFchevron_right