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Long-range correlation energy calculated from coupled atomic response functions

The Journal of chemical physics, 2014-05, Vol.140 (18), p.18A508-18A508

2014

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Requirements for an accurate dispersion-corrected densityfunctional

The Journal of chemical physics, 2021-06, Vol.154 (23)

2021

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Extension of the D3 dispersion coefficient model

The Journal of chemical physics, 2017-07, Vol.147 (3), p.034112-034112

2017

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Perspective: How good is DFT for water?

The Journal of chemical physics, 2016-04, Vol.144 (13), p.130901-130901

2016

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The individual and collective effects of exact exchange and dispersion interactions on the ab initio structure of liquid water

The Journal of chemical physics, 2014-08, Vol.141 (8), p.084502-084502

2014

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A generally applicable atomic-charge dependent London dispersion correction

The Journal of chemical physics, 2019-04, Vol.150 (15), p.154122-154122

2019

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Noncovalent π⋅⋅⋅π interaction between graphene and aromatic molecule: structure, energy, and nature

The Journal of chemical physics, 2014-03, Vol.140 (9), p.094302-094302

2014

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Dispersion corrected r2SCAN based global hybrid functionals: r2SCANh, r2SCAN0, and r2SCAN50

The Journal of chemical physics, 2022-04, Vol.156 (13), p.134105-134105

2022

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A deep potential model with long-range electrostatic interactions

The Journal of chemical physics, 2022-03, Vol.156 (12), p.124107-124107

2022

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Rungs 1 to 4 of DFT Jacob’s ladder: Extensive test on the lattice constant, bulk modulus, and cohesive energy of solids

The Journal of chemical physics, 2016-05, Vol.144 (20), p.204120-204120

2016

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H2O2(s) and H2O2·2H2O(s) crystals compared with ices: DFT functional assessment and D3 analysis

The Journal of chemical physics, 2023-11, Vol.159 (19)

2023

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The contribution of intermolecular spin interactions to the London dispersion forces between chiral molecules

The Journal of chemical physics, 2022-06, Vol.156 (23), p.234106-234106

2022

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An accurate semiempirical potential energy curve for the a3Σ+-state of KRb

The Journal of chemical physics, 2020-09, Vol.153 (11), p.114303-114303

2020

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Design of a Brownian ratchet based on repetitive aggregation and dispersion of stimuli-responsive molecules

The Journal of chemical physics, 2024-02, Vol.160 (6)

2024

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Many-body dispersion effects in the binding of adsorbates on metal surfaces

The Journal of chemical physics, 2015-09, Vol.143 (10), p.102808-102808

2015

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Machine learned interatomic potential for dispersion strengthened plasma facing components

The Journal of chemical physics, 2023-03, Vol.158 (11), p.114101-114101

2023

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Effective yet reliable computation of hyperfine coupling constants in solution by a QM/MM approach: Interplay between electrostatics and non-electrostatic effects

The Journal of chemical physics, 2019-03, Vol.150 (12), p.124102-124102

2019

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Long-range dispersion C6 coefficient for SF6 dimer: Experimental and theoretical study

The Journal of chemical physics, 2018-09, Vol.149 (12), p.124302-124302

2018

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Determining diffusion coefficients of ionic liquids by means of field cycling nuclear magnetic resonance relaxometry

The Journal of chemical physics, 2014-06, Vol.140 (24), p.244509-244509

2014

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Computational dielectric spectroscopy on solid–solution interface by time-dependent voltage applied molecular dynamics simulation

The Journal of chemical physics, 2024-04, Vol.160 (14)

2024

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Dispersion-corrected r2SCAN based double-hybrid functionals

The Journal of chemical physics, 2023-12, Vol.159 (22)

2023

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Solubility of carbon dioxide in water: Some useful results for hydrate nucleation

The Journal of chemical physics, 2023-05, Vol.158 (18)

2023

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Electronic spectra of jet-cooled 1,4-bis(phenylethynyl)benzene: Strength in π-electron conjugation and two large-amplitude torsional motions

The Journal of chemical physics, 2024-01, Vol.160 (2)

2024

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Density functional theory study of the electrochemical interface between a Pt electrode and an aqueous electrolyte using an implicit solvent method

The Journal of chemical physics, 2015-06, Vol.142 (23), p.234107-234107

2015

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Assessments of DFT-based energy decomposition analysis methods for intermolecular interactions

The Journal of chemical physics, 2023-03, Vol.158 (12), p.124116-124116

2023

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Long-range correlation energy calculated from coupled atomic response functions

Requirements for an accurate dispersion-corrected densityfunctional

Extension of the D3 dispersion coefficient model

Perspective: How good is DFT for water?

The individual and collective effects of exact exchange and dispersion interactions on the ab initio structure of liquid water

A generally applicable atomic-charge dependent London dispersion correction

Noncovalent π⋅⋅⋅π interaction between graphene and aromatic molecule: structure, energy, and nature

Dispersion corrected r2SCAN based global hybrid functionals: r2SCANh, r2SCAN0, and r2SCAN50

A deep potential model with long-range electrostatic interactions

Rungs 1 to 4 of DFT Jacob’s ladder: Extensive test on the lattice constant, bulk modulus, and cohesive energy of solids

H2O2(s) and H2O2·2H2O(s) crystals compared with ices: DFT functional assessment and D3 analysis

The contribution of intermolecular spin interactions to the London dispersion forces between chiral molecules

An accurate semiempirical potential energy curve for the a3Σ+-state of KRb

Design of a Brownian ratchet based on repetitive aggregation and dispersion of stimuli-responsive molecules

Many-body dispersion effects in the binding of adsorbates on metal surfaces

Machine learned interatomic potential for dispersion strengthened plasma facing components

Effective yet reliable computation of hyperfine coupling constants in solution by a QM/MM approach: Interplay between electrostatics and non-electrostatic effects

Long-range dispersion C6 coefficient for SF6 dimer: Experimental and theoretical study

Determining diffusion coefficients of ionic liquids by means of field cycling nuclear magnetic resonance relaxometry

Computational dielectric spectroscopy on solid–solution interface by time-dependent voltage applied molecular dynamics simulation

Dispersion-corrected r2SCAN based double-hybrid functionals

Solubility of carbon dioxide in water: Some useful results for hydrate nucleation

Electronic spectra of jet-cooled 1,4-bis(phenylethynyl)benzene: Strength in π-electron conjugation and two large-amplitude torsional motions

Density functional theory study of the electrochemical interface between a Pt electrode and an aqueous electrolyte using an implicit solvent method

Assessments of DFT-based energy decomposition analysis methods for intermolecular interactions

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