ArticlePhysical chemistry chemical physics : PCCP2021
First-principles calculations of hybrid inorganic-organic interfaces: from state-of-the-art to best practice.
Article in Physical chemistry chemical physics : PCCP, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 25 papers.
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Who cites it
25 citing papers in PubMed.
- Structure Prediction of Organic/Inorganic Interfaces with Genarris.Journal of chemical theory and computation · 2026Article
- Electronic transport in radial π-conjugated macrocyclic molecules: a density functional theory study.RSC advances · 2026Article
- When Aromaticity Falls Short in Molecule-Surface Interactions.The journal of physical chemistry. C, Nanomaterials and interfaces · 2025Article
- Relating Structural and Optical Properties of Organic Thin Films on Chemically Inert Substrates.ACS omega · 2025Article
- Article
- Benchmarking Selected Density Functionals and Dispersion Corrections for MOF-5 and Its Derivatives.Journal of chemical theory and computation · 2025Article
- Challenges in the Theory and Atomistic Simulation of Metal Electrodeposition.ACS electrochemistry · 2025Review
- Advancing COChemical record (New York, N.Y.) · 2025Review
- A Density Functional Benchmark for Dehydrogenation and Dehalogenation Reactions on Coinage Metal Surfaces.Chemphyschem : a European journal of chemical physics and physical chemistry · 2025Article
- Machine learning and data-driven methods in computational surface and interface science.npj computational materials · 2025Review
- Accelerated Lignocellulosic Molecule Adsorption Structure Determination.Journal of chemical theory and computation · 2024Article
- Impact of Static Distortion Waves on Superlubricity.ACS omega · 2023Article
- Stability of Single Gold Atoms on Defective and Doped Diamond Surfaces.The journal of physical chemistry. C, Nanomaterials and interfaces · 2023Article
- Accurate quantification of the stability of the perylene-tetracarboxylic dianhydride on Au(111) molecule-surface interface.Communications chemistry · 2023Article
- Electrostatic Design of the Nanoscale Internal Surfaces of Porous Covalent Organic Frameworks.Nano letters · 2023Article
- Donor-Acceptor Co-Adsorption Ratio Controls the Structure and Electronic Properties of Two-Dimensional Alkali-Organic Networks on Ag(100).The journal of physical chemistry. C, Nanomaterials and interfaces · 2023Article
- On-Surface Synthesis and Evolution of Self-Assembled Poly(The journal of physical chemistry. C, Nanomaterials and interfaces · 2023Article
- Adsorption energies on transition metal surfaces: towards an accurate and balanced description.Nature communications · 2022Article
- Mixed-Sandwich Titanium(III) Qubits on Au(111): Electron Delocalization Ruled by Molecular Packing.Nano letters · 2022Article
- Long-range dispersion-inclusive machine learning potentials for structure search and optimization of hybrid organic-inorganic interfaces.Digital discovery · 2022Article
Corrections and comments
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5 authors.
Funding
Abstract
The computational characterization of inorganic-organic hybrid interfaces is arguably one of the technically most challenging applications of density functional theory. Due to the fundamentally different electronic properties of the inorganic and the organic components of a hybrid interface, the proper choice of the electronic structure method, of the algorithms to solve these methods, and of the parameters that enter these algorithms is highly non-trivial. In fact, computational choices that work well for one of the components often perform poorly for the other. As a consequence, default settings for one materials class are typically inadequate for the hybrid system, which makes calculations employing such settings inefficient and sometimes even prone to erroneous results. To address this issue, we discuss how to choose appropriate atomistic representations for the system under investigation, we highlight the role of the exchange-correlation functional and the van der Waals correction employed in the calculation and we provide tips and tricks how to efficiently converge the self-consistent field cycle and to obtain accurate geometries. We particularly focus on potentially unexpected pitfalls and the errors they incur. As a summary, we provide a list of best practice rules for interface simulations that should especially serve as a useful starting point for less experienced users and newcomers to the field.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.