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exciting: a full-potential all-electron package implementing density-functional theory and many-body perturbation theory

Journal of physics. Condensed matter, 2014-09, Vol.26 (36), p.363202-363202

2014

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Electron–plasmon and electron–magnon scattering in ferromagnets from first principles by combining GW and GT self-energies

npj computational materials, 2021-11, Vol.7 (1), p.1-14, Article 178

2021

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Publisher Correction: Electron–plasmon and electron–magnon scattering in ferromagnets from first principles by combining GW and GT self-energies

npj computational materials, 2022-04, Vol.8 (1), p.1-1, Article 81

2022

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Importance of van der Waals interaction for organic molecule-metal junctions: adsorption of thiophene on Cu(110) as a prototype

Physical review letters, 2007-10, Vol.99 (17), p.176401-176401, Article 176401

2007

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Quasiparticle Self-Consistent GW Study of Simple Metals

Nanomaterials (Basel, Switzerland), 2022-10, Vol.12 (20), p.3660

2022

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A consistent picture of excitations in cubic BaSnO3 revealed by combining theory and experiment

Communications materials, 2022-12, Vol.3 (1), p.1-10, Article 12

2022

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Dimensionality of excitons in stacked van der Waals materials: The example of hexagonal boron nitride

Physical review. B, 2018-06, Vol.97 (24), Article 241114

2018

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Epitaxy of Rodlike Organic Molecules on Sheet SilicatesA Growth Model Based on Experiments and Simulations

Journal of the American Chemical Society, 2011-03, Vol.133 (9), p.3056-3062

2011

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Structure Solution of the 6,13-Pentacenequinone Surface-Induced Polymorph by Combining X-ray Diffraction Reciprocal-Space Mapping and Theoretical Structure Modeling

Crystal growth & design, 2011-02, Vol.11 (2), p.600-606

2011

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Organic/Inorganic Hybrid Materials: Challenges for ab Initio Methodology

Accounts of chemical research, 2014-11, Vol.47 (11), p.3225-3232

2014

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Energy-Level Alignment at the Interface of Graphene Fluoride and Boron Nitride Monolayers: An Investigation by Many-Body Perturbation Theory

Journal of physical chemistry. C, 2016-06, Vol.120 (21), p.11671-11678

2016

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Energy-Level Alignment at Organic/Inorganic Interfaces from First Principles: Example of Poly(para-phenylene)/Rock-Salt ZnO(100)

Chemistry of materials, 2019-09, Vol.31 (18), p.7143-7150

2019

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Electronic Structure of (Organic‐)Inorganic Metal Halide Perovskites: The Dilemma of Choosing the Right Functional

Advanced theory and simulations, 2022-01, Vol.5 (1), p.n/a

2022

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Graphene-modulated photo-absorption in adsorbed azobenzene monolayers

Physical chemistry chemical physics : PCCP, 2017-02, Vol.19 (8), p.6196-6205

2017

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Cohesive and surface energies of π -conjugated organic molecular crystals: A first-principles study

Physical review. B, Condensed matter and materials physics, 2008-06, Vol.77 (24), Article 245316

2008

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Electric-Magneto-Optical Kerr Effect in a Hybrid Organic–Inorganic Perovskite

Journal of the American Chemical Society, 2017-09, Vol.139 (37), p.12883-12886

2017

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The role of polymorphism in organic thin films: oligoacenes investigated from first principles

New journal of physics, 2009-12, Vol.11 (12), p.125010

2009

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Quasiparticle Self-Consistent IGW/I Study of Simple Metals

Nanomaterials (Basel, Switzerland), 2022-10, Vol.12 (20)

2022

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Enhanced Light–Matter Interaction in Graphene/h-BN van der Waals Heterostructures

The journal of physical chemistry letters, 2017-04, Vol.8 (7), p.1464-1471

2017

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Electronic structure of representative band-gap materials by all-electron quasiparticle self-consistent G W calculations

Physical review. B, 2022-07, Vol.106 (4), Article 045143

2022

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Molecular structure of the substrate-induced thin-film phase of tetracene

The Journal of chemical physics, 2018-10, Vol.149 (14), p.144701-144701

2018

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State-of-Matter-Dependent Charge-Transfer Interactions between Planar Molecules for Doping Applications

Chemistry of materials, 2019-02, Vol.31 (4), p.1237-1249

2019

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Graphene-modulated photo-absorption in adsorbed azobenzene monolayersElectronic supplementary information (ESI) available: All data is available in the NoMaD Repository (http://nomad-repository.eu/) viahttp://dx.doi.org/10.17172/NOMAD/2016.12.22-1. See DOI: 10.1039/c6cp06939h

2017-02

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noloco: An efficient implementation of van der Waals density functionals based on a Monte-Carlo integration technique

Computer physics communications, 2011-08, Vol.182 (8), p.1657-1662

2011

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Structural, electronic, and optical properties of periodic graphene/h-BN van der Waals heterostructures

Physical review materials, 2020-08, Vol.4 (8), Article 084001

2020

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exciting: a full-potential all-electron package implementing density-functional theory and many-body perturbation theory

Electron–plasmon and electron–magnon scattering in ferromagnets from first principles by combining GW and GT self-energies

Publisher Correction: Electron–plasmon and electron–magnon scattering in ferromagnets from first principles by combining GW and GT self-energies

Importance of van der Waals interaction for organic molecule-metal junctions: adsorption of thiophene on Cu(110) as a prototype

Quasiparticle Self-Consistent GW Study of Simple Metals

A consistent picture of excitations in cubic BaSnO3 revealed by combining theory and experiment

Dimensionality of excitons in stacked van der Waals materials: The example of hexagonal boron nitride

Epitaxy of Rodlike Organic Molecules on Sheet SilicatesA Growth Model Based on Experiments and Simulations

Structure Solution of the 6,13-Pentacenequinone Surface-Induced Polymorph by Combining X-ray Diffraction Reciprocal-Space Mapping and Theoretical Structure Modeling

Organic/Inorganic Hybrid Materials: Challenges for ab Initio Methodology

Energy-Level Alignment at the Interface of Graphene Fluoride and Boron Nitride Monolayers: An Investigation by Many-Body Perturbation Theory

Energy-Level Alignment at Organic/Inorganic Interfaces from First Principles: Example of Poly(para-phenylene)/Rock-Salt ZnO(100)

Electronic Structure of (Organic‐)Inorganic Metal Halide Perovskites: The Dilemma of Choosing the Right Functional

Graphene-modulated photo-absorption in adsorbed azobenzene monolayers

Cohesive and surface energies of π -conjugated organic molecular crystals: A first-principles study

Electric-Magneto-Optical Kerr Effect in a Hybrid Organic–Inorganic Perovskite

The role of polymorphism in organic thin films: oligoacenes investigated from first principles

Quasiparticle Self-Consistent IGW/I Study of Simple Metals

Enhanced Light–Matter Interaction in Graphene/h-BN van der Waals Heterostructures

Electronic structure of representative band-gap materials by all-electron quasiparticle self-consistent G W calculations

Molecular structure of the substrate-induced thin-film phase of tetracene

State-of-Matter-Dependent Charge-Transfer Interactions between Planar Molecules for Doping Applications

Graphene-modulated photo-absorption in adsorbed azobenzene monolayersElectronic supplementary information (ESI) available: All data is available in the NoMaD Repository (http://nomad-repository.eu/) viahttp://dx.doi.org/10.17172/NOMAD/2016.12.22-1. See DOI: 10.1039/c6cp06939h

noloco: An efficient implementation of van der Waals density functionals based on a Monte-Carlo integration technique

Structural, electronic, and optical properties of periodic graphene/h-BN van der Waals heterostructures

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