(Q39787691)

14 September 2017

title

Sensitivity analysis and uncertainty calculation for dispersion corrected density functional theory (English)

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14 September 2017

Felix Hanke

1

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14 September 2017

publication date

1 February 2011

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Journal of Computational Chemistry

14 September 2017

published in

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14 September 2017

volume

32

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14 September 2017

issue

7

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14 September 2017

page(s)

1424-1430

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Assessment of the MP2 method, along with several basis sets, for the computation of interaction energies of biologically relevant hydrogen bonded and dispersion bound complexes.

14 September 2017

cites work

1 reference

A density functional for sparse matter.

21 January 2018

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Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

21 January 2018

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A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

21 January 2018

1 reference

Semiempirical GGA-type density functional constructed with a long-range dispersion correction.

21 January 2018

1 reference

Two- and three-body interatomic dispersion energy contributions to binding in molecules and solids

21 January 2018

1 reference

Application of semiempirical long-range dispersion corrections to periodic systems in density functional theory

21 January 2018

1 reference

Adsorption of small aromatic molecules on the (111) surfaces of noble metals: A density functional theory study with semiempirical corrections for dispersion effects.

21 January 2018

1 reference

Sensitivity analysis for importance assessment

21 January 2018

1 reference

Systems analysis at the molecular scale.

21 January 2018

1 reference

Bonded-atom fragments for describing molecular charge densities

21 January 2018

1 reference

Special points for Brillouin-zone integrations

21 January 2018

1 reference

Bayesian error estimation in density-functional theory.

21 January 2018

1 reference

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

21 January 2018

1 reference

21 January 2018

Identifiers

DOI

10.1002/JCC.21724

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14 September 2017

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DBLP Dataset 2021-01-02

28 January 2021

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