(Q45363172)

English

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

scientific article published in November 2008

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scholarly article

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Europe PubMed Central

PubMed publication ID

13 December 2017

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 (English)

1 reference

Europe PubMed Central

PubMed publication ID

13 December 2017

Angelos Michaelides

2

1 reference

Europe PubMed Central

PubMed publication ID

13 December 2017

Biswajit Santra

object named as

Biswajit Santra

1

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Matthias Scheffler

6

object named as

Matthias Scheffler

1 reference

Europe PubMed Central

PubMed publication ID

13 December 2017

Alexandre Tkatchenko

4

object named as

Alexandre Tkatchenko

1 reference

Europe PubMed Central

PubMed publication ID

13 December 2017

author name string

Martin Fuchs

3

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Europe PubMed Central

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13 December 2017

Claudia Filippi

5

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PubMed publication ID

13 December 2017

language of work or name

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publication date

1 November 2008

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Europe PubMed Central

PubMed publication ID

13 December 2017

Journal of Chemical Physics

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Europe PubMed Central

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13 December 2017

129

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Europe PubMed Central

PubMed publication ID

13 December 2017

19

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Europe PubMed Central

PubMed publication ID

13 December 2017

194111

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Europe PubMed Central

PubMed publication ID

13 December 2017

On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters: benchmarks approaching the complete basis set limit.

1 reference

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21 January 2018

Assessment of the accuracy of density functionals for prediction of relative energies and geometries of low-lying isomers of water hexamers

1 reference

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21 January 2018

Molecular dynamics simulation of liquid water: hybrid density functionals.

1 reference

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Network equilibration and first-principles liquid water.

1 reference

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21 January 2018

Ab initio molecular dynamics with discrete variable representation basis sets: techniques and application to liquid water.

1 reference

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21 January 2018

The structure of the first coordination shell in liquid water

1 reference

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21 January 2018

Energetics of hydrogen bond network rearrangements in liquid water.

1 reference

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21 January 2018

Towards an assessment of the accuracy of density functional theory for first principles simulations of water

1 reference

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21 January 2018

Structure of liquid water at ambient temperature from ab initio molecular dynamics performed in the complete basis set limit.

1 reference

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21 January 2018

Dynamical properties of liquid water from ab initio molecular dynamics performed in the complete basis set limit.

1 reference

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Static and dynamical properties of heavy water at ambient conditions from first-principles molecular dynamics.

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Ice nanoclusters at hydrophobic metal surfaces.

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Simulating ice nucleation, one molecule at a time, with the 'DFT microscope'.

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From The Cover: The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties

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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

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Quantum Monte Carlo simulations of solids

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Toward the exact solution of the electronic Schrödinger equation for noncovalent molecular interactions: worldwide distributed quantum monte carlo calculations

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Anion-pi and pi-pi cooperative interactions regulating the self-assembly of nitrate-triazine-triazine complexes

1 reference

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General atomic and molecular electronic structure system

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Optimized trial wave functions for quantum Monte Carlo calculations

1 reference

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Weak intermolecular interactions calculated with diffusion Monte Carlo

1 reference

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Generalized Gradient Approximation Made Simple

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21 January 2018

Density-functional exchange-energy approximation with correct asymptotic behavior

1 reference

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21 January 2018

Density-functional approximation for the correlation energy of the inhomogeneous electron gas

1 reference

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Density-functional thermochemistry. III. The role of exact exchange

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21 January 2018

Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis

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21 January 2018

Accurate description of van der Waals complexes by density functional theory including empirical corrections

1 reference

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21 January 2018

Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared withab initioquantum mechanics calculations

1 reference

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21 January 2018

Optimization of Effective Atom Centered Potentials for London Dispersion Forces in Density Functional Theory

1 reference

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21 January 2018

Developing ab initio quality force fields from condensed phase quantum-mechanics/molecular-mechanics calculations through the adaptive force matching method.

1 reference

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21 January 2018

van der Waals Volumes and Radii

1 reference

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21 January 2018

Benchmark Databases for Nonbonded Interactions and Their Use To Test Density Functional Theory

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21 January 2018

Improved Density Functionals for Water

1 reference

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21 January 2018

Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions

1 reference

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21 January 2018

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

1 reference

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21 January 2018

Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs

1 reference

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21 January 2018

Characterization of a cage form of the water hexamer

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21 January 2018

Identifiers

10.1063/1.3012573

1 reference

Europe PubMed Central

PubMed publication ID

13 December 2017

1 reference

PubMed publication ID

1 reference

Europe PubMed Central

PubMed publication ID

13 December 2017

ResearchGate publication ID

0 references

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