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A benchmark for non-covalent interactions in solids

The Journal of chemical physics, 2012-08, Vol.137 (5), p.054103-054103

2012

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Non-Covalent Interactions in Quantum Chemistry and Physics: Theory and Applications

1, 2017

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Gibbs2: A new version of the quasiharmonic model code. II. Models for solid-state thermodynamics, features and implementation

Computer physics communications, 2011-10, Vol.182 (10), p.2232-2248

2011

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Gibbs2: A new version of the quasi-harmonic model code. I. Robust treatment of the static data

Computer physics communications, 2011-08, Vol.182 (8), p.1708-1720

2011

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

The Journal of chemical physics, 2012-05, Vol.136 (17), p.174109-174109-8

2012

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Non-covalent interactions and thermochemistry using XDM-corrected hybrid and range-separated hybrid density functionals

The Journal of chemical physics, 2013-05, Vol.138 (20), p.204109-204109

2013

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Application of XDM to ionic solids: The importance of dispersion for bulk moduli and crystal geometries

The Journal of chemical physics, 2020-08, Vol.153 (5), p.054121-054121

2020

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Halogen Bonding from Dispersion-Corrected Density-Functional Theory: The Role of Delocalization Error

Journal of chemical theory and computation, 2014-12, Vol.10 (12), p.5436-5447

2014

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Extreme density-driven delocalization error for a model solvated-electron system

The Journal of chemical physics, 2013-11, Vol.139 (18), p.184116-184116

2013

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Many-body dispersion interactions from the exchange-hole dipole moment model

The Journal of chemical physics, 2013-02, Vol.138 (5), p.054103-054103

2013

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Adsorption of graphene to metal (111) surfaces using the exchange-hole dipole moment model

Carbon (New York), 2017-11, Vol.124, p.531-540

2017

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Reevaluating the Stability and Prevalence of Conglomerates: Implications for Preferential Crystallization

Crystal growth & design, 2016-10, Vol.16 (10), p.6055-6059

2016

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Phase stability and dense polymorph of the BaCa(CO 3 ) 2 barytocalcite carbonate

Scientific reports, 2022-05, Vol.12 (1), p.7413-7413, Article 7413

2022

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Critic2: A program for real-space analysis of quantum chemical interactions in solids

Computer physics communications, 2014-03, Vol.185 (3), p.1007-1018

2014

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fast and accurate algorithm for QTAIM integration in solids

Journal of computational chemistry, 2011-01, Vol.32 (2), p.291-305

2011

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Improved Basis-Set Incompleteness Potentials for Accurate Density-Functional Theory Calculations in Large Systems

Journal of chemical theory and computation, 2020-07, Vol.16 (7), p.4176-4191

2020

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What is "many-body" dispersion and should I worry about it?

Physical chemistry chemical physics : PCCP, 2020-04, Vol.22 (16), p.8266-8276

2020

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Analysis of Density-Functional Errors for Noncovalent Interactions between Charged Molecules

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-01, Vol.124 (2), p.353-361

2020

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Transferable Atom-Centered Potentials for the Correction of Basis Set Incompleteness Errors in Density-Functional Theory

Journal of chemical theory and computation, 2017-08, Vol.13 (8), p.3505-3524

2017

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Exchange-Hole Dipole Dispersion Model for Accurate Energy Ranking in Molecular Crystal Structure Prediction

Journal of chemical theory and computation, 2017-02, Vol.13 (2), p.441-450

2017

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Predicting Energetics of Supramolecular Systems Using the XDM Dispersion Model

Journal of chemical theory and computation, 2015-09, Vol.11 (9), p.4033-4040

2015

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Dispersion XDM with Hybrid Functionals: Delocalization Error and Halogen Bonding in Molecular Crystals

Journal of chemical theory and computation, 2019-09, Vol.15 (9), p.4933-4944

2019

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Asymptotic Pairwise Dispersion Corrections Can Describe Layered Materials Accurately

The journal of physical chemistry letters, 2020-03, Vol.11 (6), p.2298-2302

2020

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Exchange-Hole Dipole Dispersion Model for Accurate Energy Ranking in Molecular Crystal Structure Prediction II: Nonplanar Molecules

Journal of chemical theory and computation, 2017-11, Vol.13 (11), p.5332-5342

2017

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Critic: a new program for the topological analysis of solid-state electron densities

Computer physics communications, 2009, Vol.180 (1), p.157-166

2009

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1 – 25 von 179

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A benchmark for non-covalent interactions in solids

Non-Covalent Interactions in Quantum Chemistry and Physics: Theory and Applications

Gibbs2: A new version of the quasiharmonic model code. II. Models for solid-state thermodynamics, features and implementation

Gibbs2: A new version of the quasi-harmonic model code. I. Robust treatment of the static data

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

Non-covalent interactions and thermochemistry using XDM-corrected hybrid and range-separated hybrid density functionals

Application of XDM to ionic solids: The importance of dispersion for bulk moduli and crystal geometries

Halogen Bonding from Dispersion-Corrected Density-Functional Theory: The Role of Delocalization Error

Extreme density-driven delocalization error for a model solvated-electron system

Many-body dispersion interactions from the exchange-hole dipole moment model

Adsorption of graphene to metal (111) surfaces using the exchange-hole dipole moment model

Reevaluating the Stability and Prevalence of Conglomerates: Implications for Preferential Crystallization

Phase stability and dense polymorph of the BaCa(CO 3 ) 2 barytocalcite carbonate

Critic2: A program for real-space analysis of quantum chemical interactions in solids

fast and accurate algorithm for QTAIM integration in solids

Improved Basis-Set Incompleteness Potentials for Accurate Density-Functional Theory Calculations in Large Systems

What is "many-body" dispersion and should I worry about it?

Analysis of Density-Functional Errors for Noncovalent Interactions between Charged Molecules

Transferable Atom-Centered Potentials for the Correction of Basis Set Incompleteness Errors in Density-Functional Theory

Exchange-Hole Dipole Dispersion Model for Accurate Energy Ranking in Molecular Crystal Structure Prediction

Predicting Energetics of Supramolecular Systems Using the XDM Dispersion Model

Dispersion XDM with Hybrid Functionals: Delocalization Error and Halogen Bonding in Molecular Crystals

Asymptotic Pairwise Dispersion Corrections Can Describe Layered Materials Accurately

Exchange-Hole Dipole Dispersion Model for Accurate Energy Ranking in Molecular Crystal Structure Prediction II: Nonplanar Molecules

Critic: a new program for the topological analysis of solid-state electron densities

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