Searching for DFT-based methods that include dispersion interactions to calculate the physisorption of H2 on benzene and graphene. (Q38747973)

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21 March 2020

title

Searching for DFT-based methods that include dispersion interactions to calculate the physisorption of H2 on benzene and graphene (English)

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21 March 2020

1

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21 March 2020

María J López

2

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21 March 2020

Julio A Alonso

3

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21 March 2020

author name string

I Cabria

1

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6 September 2017

M J López

2

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6 September 2017

J A Alonso

3

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6 September 2017

language of work or name

English

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publication date

1 June 2017

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Journal of Chemical Physics

21 March 2020

published in

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21 March 2020

volume

146

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21 March 2020

issue

21

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21 March 2020

page(s)

214104

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Nanoporous carbide-derived carbon with tunable pore size.

21 March 2020

cites work

1 reference

Tailoring of nanoscale porosity in carbide-derived carbons for hydrogen storage

21 January 2018

1 reference

Graphene nanostructures as tunable storage media for molecular hydrogen

21 January 2018

1 reference

On the Correlation Problem in Atomic and Molecular Systems. Calculation of Wavefunction Components in Ursell‐Type Expansion Using Quantum‐Field Theoretical Methods

21 January 2018

1 reference

Note on an Approximation Treatment for Many-Electron Systems

21 January 2018

1 reference

Stabilization and structure calculations for noncovalent interactions in extended molecular systems based on wave function and density functional theories.

21 January 2018

1 reference

Calculations on Noncovalent Interactions and Databases of Benchmark Interaction Energies

21 January 2018

1 reference

Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory.

21 January 2018

1 reference

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

21 January 2018

1 reference

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

21 January 2018

1 reference

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

21 January 2018

1 reference

Van der Waals interactions in solids using the exchange-hole dipole moment model

21 January 2018

1 reference

An assessment of theoretical methods for nonbonded interactions: comparison to complete basis set limit coupled-cluster potential energy curves for the benzene dimer, the methane dimer, benzene-methane, and benzene-H2S.

21 January 2018

1 reference

Accurate Prediction of Noncovalent Interaction Energies with the Effective Fragment Potential Method: Comparison of Energy Components to Symmetry-Adapted Perturbation Theory for the S22 Test Set.

21 January 2018

1 reference

Intricacies of Describing Weak Interactions Involving Halogen Atoms within Density Functional Theory

21 January 2018

1 reference

Generalized Gradient Approximation Made Simple

21 January 2018

1 reference

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

21 January 2018

1 reference

Accurate and simple analytic representation of the electron-gas correlation energy

21 January 2018

1 reference

Daubechies wavelets as a basis set for density functional pseudopotential calculations

21 January 2018

1 reference

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

21 January 2018

1 reference

The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

21 January 2018

1 reference

From ultrasoft pseudopotentials to the projector augmented-wave method

21 January 2018

1 reference

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

21 January 2018

1 reference

Benchmark RI-MP2 database of nucleic acid base trimers: performance of different density functional models for prediction of structures and binding energies

21 January 2018

1 reference

Performance of the DFT-D method, paired with the PCM implicit solvation model, for the computation of interaction energies of solvated complexes of biological interest

21 January 2018

1 reference

An Assessment of Density Functional Methods for Potential Energy Curves of Nonbonded Interactions: The XYG3 and B97-D Approximations.

21 January 2018

1 reference

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

21 January 2018

1 reference

Noncovalent interactions in biochemistry

21 January 2018

1 reference

Carbide-Derived Carbons: Effect of Pore Size on Hydrogen Uptake and Heat of Adsorption

21 January 2018

1 reference

Importance of pore size in high-pressure hydrogen storage by porous carbons

21 January 2018

1 reference

21 January 2018

Identifiers

DOI

10.1063/1.4984106

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:28576092 AND SRC:MED&resulttype=core&format=json

21 March 2020

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