(Q52908164)

English

Coupled cluster benchmarks of water monomers and dimers extracted from density-functional theory liquid water: the importance of monomer deformations.

scientific article published in September 2009

In more languages

Statements

scholarly article

1 reference

Europe PubMed Central

PubMed publication ID

9 May 2018

http://europepmc.org/abstract/MED/19791896

Coupled cluster benchmarks of water monomers and dimers extracted from density-functional theory liquid water: the importance of monomer deformations. (English)

1 reference

Europe PubMed Central

PubMed publication ID

9 May 2018

http://europepmc.org/abstract/MED/19791896

Angelos Michaelides

2

1 reference

Europe PubMed Central

PubMed publication ID

9 May 2018

http://europepmc.org/abstract/MED/19791896

Biswajit Santra

object named as

Biswajit Santra

1

0 references

Matthias Scheffler

3

object named as

Matthias Scheffler

1 reference

Europe PubMed Central

PubMed publication ID

9 May 2018

language of work or name

0 references

publication date

1 September 2009

1 reference

Europe PubMed Central

PubMed publication ID

9 May 2018

http://europepmc.org/abstract/MED/19791896

Journal of Chemical Physics

1 reference

Europe PubMed Central

PubMed publication ID

9 May 2018

http://europepmc.org/abstract/MED/19791896

131

1 reference

Europe PubMed Central

PubMed publication ID

9 May 2018

http://europepmc.org/abstract/MED/19791896

12

1 reference

Europe PubMed Central

PubMed publication ID

9 May 2018

http://europepmc.org/abstract/MED/19791896

124509

1 reference

Europe PubMed Central

PubMed publication ID

9 May 2018

http://europepmc.org/abstract/MED/19791896

Generalized Gradient Approximation Made Simple

1 reference

https://api.crossref.org/works/10.1063%2F1.3236840

21 January 2018

Density-functional exchange-energy approximation with correct asymptotic behavior

1 reference

https://api.crossref.org/works/10.1063%2F1.3236840

21 January 2018

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

1 reference

https://api.crossref.org/works/10.1063%2F1.3236840

21 January 2018

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

1 reference

https://api.crossref.org/works/10.1063%2F1.3236840

21 January 2018

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

1 reference

https://api.crossref.org/works/10.1063%2F1.3236840

21 January 2018

Network equilibration and first-principles liquid water.

1 reference

https://api.crossref.org/works/10.1063%2F1.3236840

21 January 2018

Isobaric-isothermal monte carlo simulations from first principles: application to liquid water at ambient conditions.

1 reference

https://api.crossref.org/works/10.1063%2F1.3236840

21 January 2018

Simulating fluid-phase equilibria of water from first principles.

1 reference

https://api.crossref.org/works/10.1063%2F1.3236840

21 January 2018

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

1 reference

https://api.crossref.org/works/10.1063%2F1.3236840

21 January 2018

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

1 reference

https://api.crossref.org/works/10.1063%2F1.3236840

21 January 2018

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

1 reference

https://api.crossref.org/works/10.1063%2F1.3236840

21 January 2018

Molecular dynamics simulation of liquid water: hybrid density functionals.

1 reference

https://api.crossref.org/works/10.1063%2F1.3236840

21 January 2018

Static and Dynamical Properties of Liquid Water from First Principles by a Novel Car-Parrinello-like Approach.

1 reference

https://api.crossref.org/works/10.1063%2F1.3236840

21 January 2018

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

1 reference

https://api.crossref.org/works/10.1063%2F1.3236840

21 January 2018

Free energy of liquid water on the basis of quasichemical theory and ab initio molecular dynamics.

1 reference

https://api.crossref.org/works/10.1063%2F1.3236840

21 January 2018

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

1 reference

https://api.crossref.org/works/10.1063%2F1.3236840

21 January 2018

A quantitative account of quantum effects in liquid water.

1 reference

https://api.crossref.org/works/10.1063%2F1.3236840

21 January 2018

The vibrational proton potential in bulk liquid water and ice.

1 reference

https://api.crossref.org/works/10.1063%2F1.3236840

21 January 2018

Nuclear quantum effects in water.

1 reference

https://api.crossref.org/works/10.1063%2F1.3236840

21 January 2018

Unified Approach for Molecular Dynamics and Density-Functional Theory

1 reference

https://api.crossref.org/works/10.1063%2F1.3236840

21 January 2018

Tetrahedral structure or chains for liquid water.

1 reference

https://api.crossref.org/works/10.1063%2F1.3236840

21 January 2018

Joint structure refinement of x-ray and neutron diffraction data on disordered materials: application to liquid water

1 reference

https://api.crossref.org/works/10.1063%2F1.3236840

21 January 2018

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

https://api.crossref.org/works/10.1063%2F1.3236840

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

https://api.crossref.org/works/10.1063%2F1.3236840

21 January 2018

A first principles simulation of rigid water.

1 reference

https://api.crossref.org/works/10.1063%2F1.3236840

21 January 2018

Electron donation in the water-water hydrogen bond

1 reference

https://api.crossref.org/works/10.1063%2F1.3236840

21 January 2018

Hartree-Fock orbitals significantly improve the reaction barrier heights predicted by semilocal density functionals

1 reference

https://api.crossref.org/works/10.1063%2F1.3236840

21 January 2018

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

1 reference

https://api.crossref.org/works/10.1063%2F1.3236840

21 January 2018

Improved Density Functionals for Water

1 reference

https://api.crossref.org/works/10.1063%2F1.3236840

21 January 2018

Assessment of the Pairwise Additive Approximation and Evaluation of Many-Body Terms for Water Clusters

1 reference

https://api.crossref.org/works/10.1063%2F1.3236840

21 January 2018

Benchmark Database of Barrier Heights for Heavy Atom Transfer, Nucleophilic Substitution, Association, and Unimolecular Reactions and Its Use to Test Theoretical Methods

1 reference

https://api.crossref.org/works/10.1063%2F1.3236840

21 January 2018

From ab initio quantum chemistry to molecular dynamics: The delicate case of hydrogen bonding in ammonia

1 reference

https://api.crossref.org/works/10.1063%2F1.3236840

21 January 2018

Noncovalent Interactions: A Challenge for Experiment and Theory

1 reference

https://api.crossref.org/works/10.1063%2F1.3236840

21 January 2018

Two exchange-correlation functionals compared for first-principles liquid water

1 reference

https://api.crossref.org/works/10.1063%2F1.3236840

21 January 2018

Identifiers

10.1063/1.3236840

1 reference

Europe PubMed Central

PubMed publication ID

9 May 2018

http://europepmc.org/abstract/MED/19791896

0 references

PubMed publication ID

1 reference

Europe PubMed Central

PubMed publication ID

9 May 2018

http://europepmc.org/abstract/MED/19791896

ResearchGate publication ID

0 references

Sitelinks

Wikipedia(0 entries)

Wikibooks(0 entries)

Wikinews(0 entries)

Wikiquote(0 entries)

Wikisource(0 entries)

Wikiversity(0 entries)

Wikivoyage(0 entries)

Wiktionary(0 entries)

Multilingual sites(0 entries)

Retrieved from "https://www.wikidata.org/w/index.php?title=Q52908164&oldid=1201587463"