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Low Scaling Algorithms for the Random Phase Approximation: Imaginary Time and Laplace Transformations

Journal of chemical theory and computation, 2014-06, Vol.10 (6), p.2498-2507

2014

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Using Noncovalent Interactions to Test the Precision of Projector-Augmented Wave Data Sets

Journal of chemical theory and computation, 2023-12, Vol.19 (23), p.8871-8885

2023

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Random Phase Approximation Applied to Many-Body Noncovalent Systems

Journal of chemical theory and computation, 2020-01, Vol.16 (1), p.427-442

2020

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Random-Phase Approximation in Many-Body Noncovalent Systems: Methane in a Dodecahedral Water Cage

Journal of chemical theory and computation, 2021-02, Vol.17 (2), p.804-817

2021

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Understanding the Interaction of the Porphyrin Macrocycle to Reactive Metal Substrates: Structure, Bonding, and Adatom Capture

ACS nano, 2011-03, Vol.5 (3), p.1831-1838

2011

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Magnetically Induced Binary Ferrocene with Oxidized Iron

Journal of the American Chemical Society, 2023-08, Vol.145 (32), p.18029-18035

2023

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Chemical accuracy for the van der Waals density functional

Journal of physics. Condensed matter, 2010-01, Vol.22 (2), p.022201-022201 (5)

2010

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Cooperative Interplay of van der Waals Forces and Quantum Nuclear Effects on Adsorption: H at Graphene and at Coronene

ACS nano, 2014-10, Vol.8 (10), p.9905-9913

2014

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Temperature Dependence of Carbon Monoxide Adsorption on a High-Silica H‑FER Zeolite

Journal of physical chemistry. C, 2018-11, Vol.122 (45), p.26088-26095

2018

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Increase in Solubility of Poorly-Ionizable Pharmaceuticals by Salt Formation: A Case of Agomelatine Sulfonates

Crystal growth & design, 2017-10, Vol.17 (10), p.5283-5294

2017

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

The Journal of chemical physics, 2012-09, Vol.137 (12), p.120901-120901

2012

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Proton ordering in cubic ice and hexagonal ice; a potential new ice phase- XIc

Physical chemistry chemical physics : PCCP, 2011-01, Vol.13 (44), p.19788-19795

2011

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Lattice energies of molecular solids from the random phase approximation with singles corrections

The Journal of chemical physics, 2016-09, Vol.145 (9), p.094506-094506

Klimeš, Jiří

2016

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Cubic scaling algorithm for the random phase approximation: Self-interstitials and vacancies in Si

Physical review. B, Condensed matter and materials physics, 2014-08, Vol.90 (5), Article 054115

2014

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A critical assessment of theoretical methods for finding reaction pathways and transition states of surface processes

Journal of physics. Condensed matter, 2010-02, Vol.22 (7), p.074203-074203

2010

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The role of van der Waals forces in water adsorption on metals

The Journal of chemical physics, 2013-01, Vol.138 (2), p.024708-024708

2013

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Improved description of soft layered materials with van der Waals density functional theory

Journal of physics. Condensed matter, 2012-10, Vol.24 (42), p.424216-424216

2012

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On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures

The Journal of chemical physics, 2013-10, Vol.139 (15), p.154702-154702

2013

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Contributions beyond direct random-phase approximation in the binding energy of solid ethane, ethylene, and acetylene

The Journal of chemical physics, 2024-06, Vol.160 (22)

2024

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Kohn-Sham band gaps and potentials of solids from the optimised effective potential method within the random phase approximation

The Journal of chemical physics, 2014-02, Vol.140 (5), p.054516-054516

2014

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Assessment of random phase approximation and second-order Møller–Plesset perturbation theory for many-body interactions in solid ethane, ethylene, and acetylene

The Journal of chemical physics, 2023-04, Vol.158 (14), p.144119-144119

2023

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Fast and accurate quantum Monte Carlo for molecular crystals

Proceedings of the National Academy of Sciences - PNAS, 2018-02, Vol.115 (8), p.1724-1729

2018

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Proton transfer in adsorbed water dimers

Physical chemistry chemical physics : PCCP, 2010-01, Vol.12 (16), p.3953-3956

2010

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To wet or not to wet? Dispersion forces tip the balance for water ice on metals

Physical review letters, 2011-01, Vol.106 (2), p.026101-026101, Article 026101

2011

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Cubic scaling GW: Towards fast quasiparticle calculations

Physical review. B, 2016-10, Vol.94 (16), p.165109

2016

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Low Scaling Algorithms for the Random Phase Approximation: Imaginary Time and Laplace Transformations

Using Noncovalent Interactions to Test the Precision of Projector-Augmented Wave Data Sets

Random Phase Approximation Applied to Many-Body Noncovalent Systems

Random-Phase Approximation in Many-Body Noncovalent Systems: Methane in a Dodecahedral Water Cage

Understanding the Interaction of the Porphyrin Macrocycle to Reactive Metal Substrates: Structure, Bonding, and Adatom Capture

Magnetically Induced Binary Ferrocene with Oxidized Iron

Chemical accuracy for the van der Waals density functional

Cooperative Interplay of van der Waals Forces and Quantum Nuclear Effects on Adsorption: H at Graphene and at Coronene

Temperature Dependence of Carbon Monoxide Adsorption on a High-Silica H‑FER Zeolite

Increase in Solubility of Poorly-Ionizable Pharmaceuticals by Salt Formation: A Case of Agomelatine Sulfonates

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

Proton ordering in cubic ice and hexagonal ice; a potential new ice phase- XIc

Lattice energies of molecular solids from the random phase approximation with singles corrections

Cubic scaling algorithm for the random phase approximation: Self-interstitials and vacancies in Si

A critical assessment of theoretical methods for finding reaction pathways and transition states of surface processes

The role of van der Waals forces in water adsorption on metals

Improved description of soft layered materials with van der Waals density functional theory

On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures

Contributions beyond direct random-phase approximation in the binding energy of solid ethane, ethylene, and acetylene

Kohn-Sham band gaps and potentials of solids from the optimised effective potential method within the random phase approximation

Assessment of random phase approximation and second-order Møller–Plesset perturbation theory for many-body interactions in solid ethane, ethylene, and acetylene

Fast and accurate quantum Monte Carlo for molecular crystals

Proton transfer in adsorbed water dimers

To wet or not to wet? Dispersion forces tip the balance for water ice on metals

Cubic scaling GW: Towards fast quasiparticle calculations

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