Application of a Dual-Hybrid Direct Random Phase Approximation to Water Clusters
Author:
Affiliation:
1. Department of Inorganic and Analytical Chemistry, Budapest University of Technology and Economics, H-1521 Budapest, Hungary
2. Department of Physics, Temple University, Philadelphia, Pennsylvania 19122, United States
Funder
U.S. Department of Energy
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.6b00323
Reference87 articles.
1. 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
2. Benchmark Structures and Binding Energies of Small Water Clusters with Anharmonicity Corrections
3. Accurate Predictions of Water Cluster Formation, (H2O)n=2−10
4. Evaluation of B3LYP, X3LYP, and M06-Class Density Functionals for Predicting the Binding Energies of Neutral, Protonated, and Deprotonated Water Clusters
5. A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions
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1. Efficient Structural Relaxation Based on the Random Phase Approximation: Applications to Water Clusters;The Journal of Physical Chemistry A;2024-09-06
2. Energies, structures, and harmonic frequencies of small water clusters from the direct random phase approximation;The Journal of Chemical Physics;2021-08-28
3. Dual‐hybrid direct random phase approximation and second‐order screened exchange with nonlocal van der Waals correlations for noncovalent interactions;Journal of Computational Chemistry;2020-01-17
4. Construction of a Range-Separated Dual-Hybrid Direct Random Phase Approximation;Journal of Chemical Theory and Computation;2019-11-06
5. Two- and three-body, and relaxation energy terms in water clusters: Application of the hierarchical BSSE corrected decomposition scheme;Journal of Molecular Liquids;2019-07
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